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


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


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

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



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


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.455-
   2  0.500  0.500  0.545-
 

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  0.455000000
     0.500000000  0.500000000  0.545000000

  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  0.45500000
   0.50000000  0.50000000  0.54500000
 
 position of ions in cartesian coordinates  (Angst):
   5.00000000  5.00000000  4.55000000
   5.00000000  5.00000000  5.45000000
 


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


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

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

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


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


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

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

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


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


 Maximum index for augmentation-charges          2429 (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      0.1149: real time      0.1238
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.2926: real time      0.3037
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4735: real time      0.4935

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1134174E+01  (-0.5055812E+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  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -16.18218177
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.13417440 eV

  energy without entropy =        1.13417440  energy(sigma->0) =        1.13417440


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




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


     EDDAV:  cpu time      0.0516: real time      0.0518
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0516: real time      0.0519

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7568429E+01  (-0.7537255E+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  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -23.75061090
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.43425473 eV

  energy without entropy =       -6.43425473  energy(sigma->0) =       -6.43425473


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




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


     EDDAV:  cpu time      0.0664: real time      0.0666
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0665: real time      0.0667

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.4711698E+00  (-0.4711346E+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  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.22178066
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.90542449 eV

  energy without entropy =       -6.90542449  energy(sigma->0) =       -6.90542449


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




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


     EDDAV:  cpu time      0.0437: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0438: real time      0.0438

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3738625E-03  (-0.3738621E-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  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.22215452
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.90579835 eV

  energy without entropy =       -6.90579835  energy(sigma->0) =       -6.90579835


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




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


     EDDAV:  cpu time      0.0578: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1819: real time      0.1820
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.3605: real time      0.3609

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1512077E-05  (-0.1512076E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0388655 magnetization 

 Broyden mixing:
  rms(total) = 0.33552E+00    rms(broyden)= 0.33550E+00
  rms(prec ) = 0.44266E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.22215604
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.90579987 eV

  energy without entropy =       -6.90579987  energy(sigma->0) =       -6.90579987


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




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


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1275: real time      0.1275
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4514: real time      0.4515

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2686664E+00  (-0.1320764E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0376460 magnetization 

 Broyden mixing:
  rms(total) = 0.18632E+00    rms(broyden)= 0.18632E+00
  rms(prec ) = 0.25075E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2214
  2.2214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -21.62316460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.51878023
  PAW double counting   =         8.30729858       -8.33332500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -22.34359932
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63713345 eV

  energy without entropy =       -6.63713345  energy(sigma->0) =       -6.63713345


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




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


    POTLOK:  cpu time      0.0547: real time      0.0549
    SETDIJ:  cpu time      0.0708: real time      0.0708
     EDDAV:  cpu time      0.0511: real time      0.0512
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1268: real time      0.1269
    MIXING:  cpu time      0.1313: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time      0.4349: real time      0.4351

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1569666E+00  (-0.3257557E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0357286 magnetization 

 Broyden mixing:
  rms(total) = 0.22594E-01    rms(broyden)= 0.22583E-01
  rms(prec ) = 0.33127E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5770
  2.5770  2.5770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.53290065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.94137179
  PAW double counting   =        15.73390181      -15.77246663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.68694978
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48016681 eV

  energy without entropy =       -6.48016681  energy(sigma->0) =       -6.48016681


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




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


    POTLOK:  cpu time      0.0646: real time      0.0647
    SETDIJ:  cpu time      0.0704: real time      0.0704
     EDDAV:  cpu time      0.0439: real time      0.0439
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1285: real time      0.1285
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4286: real time      0.4287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1985871E-02  (-0.3527917E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0357691 magnetization 

 Broyden mixing:
  rms(total) = 0.16401E-01    rms(broyden)= 0.16400E-01
  rms(prec ) = 0.23915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0600
  0.9616  2.9249  2.2934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.51730680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.92811820
  PAW double counting   =        14.83802047      -14.87266760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.69519361
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48215268 eV

  energy without entropy =       -6.48215268  energy(sigma->0) =       -6.48215268


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




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


    POTLOK:  cpu time      0.0639: real time      0.0640
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0576: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1271: real time      0.1271
    MIXING:  cpu time      0.1226: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4372: real time      0.4374

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2329484E-02  (-0.2918962E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355995 magnetization 

 Broyden mixing:
  rms(total) = 0.29954E-02    rms(broyden)= 0.29940E-02
  rms(prec ) = 0.73801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6580
  4.2452  0.9792  3.1122  2.2955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.84888775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97304070
  PAW double counting   =        15.57297511      -15.60860190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.40522602
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.47982320 eV

  energy without entropy =       -6.47982320  energy(sigma->0) =       -6.47982320


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




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


    POTLOK:  cpu time      0.0547: real time      0.0548
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1235: real time      0.1235
    MIXING:  cpu time      0.1258: real time      0.1258
    --------------------------------------------
      LOOP:  cpu time      0.4128: real time      0.4129

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2362844E-02  (-0.7802950E-04)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355652 magnetization 

 Broyden mixing:
  rms(total) = 0.21202E-02    rms(broyden)= 0.21199E-02
  rms(prec ) = 0.32423E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2456
  4.3733  2.7505  2.3207  0.8919  0.8919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.95298793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.98011645
  PAW double counting   =        15.51750269      -15.55366813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31002577
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48218604 eV

  energy without entropy =       -6.48218604  energy(sigma->0) =       -6.48218604


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




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


    POTLOK:  cpu time      0.0548: real time      0.0549
    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      0.1255: real time      0.1256
    MIXING:  cpu time      0.1259: real time      0.1260
    --------------------------------------------
      LOOP:  cpu time      0.4225: real time      0.4228

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2896418E-03  (-0.8642273E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355544 magnetization 

 Broyden mixing:
  rms(total) = 0.11717E-02    rms(broyden)= 0.11716E-02
  rms(prec ) = 0.24824E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7824
  5.7767  3.8291  2.8782  2.2371  0.9866  0.9866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.95970920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.98058412
  PAW double counting   =        15.52521825      -15.56119949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.30424602
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48247568 eV

  energy without entropy =       -6.48247568  energy(sigma->0) =       -6.48247568


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




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


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0663: 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      0.1214: real time      0.1214
    MIXING:  cpu time      0.1266: real time      0.1265
    --------------------------------------------
      LOOP:  cpu time      0.4128: real time      0.4130

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1603778E-02  (-0.4019504E-04)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355602 magnetization 

 Broyden mixing:
  rms(total) = 0.69647E-03    rms(broyden)= 0.69647E-03
  rms(prec ) = 0.99306E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5237
  5.5874  3.8704  2.4106  2.2570  1.0453  0.9841  1.5109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.93797982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97560521
  PAW double counting   =        15.49502335      -15.53074232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.32286253
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48407946 eV

  energy without entropy =       -6.48407946  energy(sigma->0) =       -6.48407946


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




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


    POTLOK:  cpu time      0.0656: real time      0.0657
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1273: real time      0.1273
    MIXING:  cpu time      0.1271: real time      0.1271
    --------------------------------------------
      LOOP:  cpu time      0.4445: real time      0.4446

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1629360E-03  (-0.5421860E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355575 magnetization 

 Broyden mixing:
  rms(total) = 0.79598E-03    rms(broyden)= 0.79598E-03
  rms(prec ) = 0.94985E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8546
  7.1528  4.5703  3.0171  3.0171  2.2290  0.9949  0.9949  0.8606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94272973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97604809
  PAW double counting   =        15.50153166      -15.53747239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31849669
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48424240 eV

  energy without entropy =       -6.48424240  energy(sigma->0) =       -6.48424240


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




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


    POTLOK:  cpu time      0.0555: real time      0.0556
    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      0.1179: real time      0.1180
    MIXING:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      0.4217: real time      0.4222

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8126078E-04  (-0.7228186E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.20400E-03    rms(broyden)= 0.20400E-03
  rms(prec ) = 0.25394E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0570
  8.1825  4.8857  3.9673  2.6253  2.6253  2.2197  1.0126  0.9973  0.9973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94413119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97606404
  PAW double counting   =        15.49904608      -15.53490818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727106
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48432366 eV

  energy without entropy =       -6.48432366  energy(sigma->0) =       -6.48432366


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




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


    POTLOK:  cpu time      0.0558: real time      0.0558
    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
    CHARGE:  cpu time      0.1200: real time      0.1200
    MIXING:  cpu time      0.1281: real time      0.1281
    --------------------------------------------
      LOOP:  cpu time      0.4281: real time      0.4281

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2252493E-04  (-0.1094635E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.92785E-04    rms(broyden)= 0.92785E-04
  rms(prec ) = 0.10850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9202
  8.4285  5.1848  3.8454  2.9881  2.4724  2.2099  1.0912  1.0260  0.9777  0.9777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94471930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97605733
  PAW double counting   =        15.49970918      -15.53555088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31671917
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434618 eV

  energy without entropy =       -6.48434618  energy(sigma->0) =       -6.48434618


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




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


    POTLOK:  cpu time      0.0552: real time      0.0552
    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      0.1165: real time      0.1165
    MIXING:  cpu time      0.1301: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time      0.4111: real time      0.4113

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3006156E-05  (-0.1143411E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.31136E-04    rms(broyden)= 0.31136E-04
  rms(prec ) = 0.39886E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0012
  8.6388  5.3387  4.1944  3.3113  2.8544  2.2105  2.4395  1.0440  0.9876  0.9968
  0.9968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94379517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97592485
  PAW double counting   =        15.49889958      -15.53472201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31753310
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434919 eV

  energy without entropy =       -6.48434919  energy(sigma->0) =       -6.48434919


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




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


    POTLOK:  cpu time      0.0553: real time      0.0553
    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      0.1179: real time      0.1179
    MIXING:  cpu time      0.1303: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time      0.4126: real time      0.4127

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1251619E-05  (-0.3681333E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.68790E-05    rms(broyden)= 0.68788E-05
  rms(prec ) = 0.97830E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8360
  8.6327  5.3541  4.1876  3.3051  2.8391  2.2004  2.4257  1.0909  1.0158  0.9761
  1.0025  1.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94419229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598435
  PAW double counting   =        15.49975034      -15.53557839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719111
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435044 eV

  energy without entropy =       -6.48435044  energy(sigma->0) =       -6.48435044


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




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


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1717: real time      0.1718

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1067829E-06  (-0.1040128E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94407050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596717
  PAW double counting   =        15.49937794      -15.53520549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729632
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435055 eV

  energy without entropy =       -6.48435055  energy(sigma->0) =       -6.48435055


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4123     alpha+bet : -0.0552

 val. band max:       -9.6586481601   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2047746013   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4538735588
 Fermi energy:        -9.5845509761

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2048      0.00000
      3      -0.1791      0.00000
      4       0.8883      0.00000
      5       0.8883      0.00000
      6       1.3255      0.00000
      7       1.3620      0.00000
      8       1.3953      0.00000
      9       1.7446      0.00000
     10       2.2445      0.00000
     11       2.2445      0.00000
     12       2.6636      0.00000
     13       2.6636      0.00000
     14       2.7079      0.00000
     15       2.8317      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
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.000
  0.000   0.000  -0.344  -0.000   0.000
 -0.005  -0.011  -0.000  -0.333   0.000
 -0.000  -0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.000   0.246   0.000
 -0.368   0.054   0.000  -0.036  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.246  -0.036  -0.000   0.024   0.000
  0.000  -0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1641: real time      0.1641
    FORLOC:  cpu time      0.0109: real time      0.0110
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1214: real time      0.1214
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1319: real time      0.1320
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73600    -2.73600    13.32519     0.00000    -0.00000    -0.00000
  Hartree     7.42712     7.42712    10.08983    -0.00000    -0.00000    -0.00000
  E(xc)      -5.61043    -5.61043    -5.37715    -0.00000    -0.00000    -0.00000
  Local     -13.81940   -13.81940   -27.84455     0.00000     0.00000     0.00000
  n-local    -4.61056    -4.61056    -5.18578     0.00000     0.00000     0.00000
  augment     0.23237     0.23237     0.20493     0.00000     0.00000     0.00000
  Kinetic    19.08393    19.08393    11.78216     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02323    -0.02323    -2.99564     0.00000     0.00000    -0.00000
  in kB      -0.03722    -0.03722    -4.79955     0.00000     0.00000    -0.00000
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.58 kB
  Total+kin.     0.075      -0.037      -4.788       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
 -----------------------------------------------------------------------------------------------
   -.298E-08 0.143E-08 0.176E+02   -.457E-18 0.146E-17 -.177E+02   -.937E-09 0.354E-09 0.343E+01   0.426E-08 -.188E-08 0.222E-05
   -.318E-08 0.142E-08 -.176E+02   -.503E-18 -.255E-17 0.177E+02   -.108E-08 0.359E-09 -.343E+01   0.410E-08 -.194E-08 0.848E-05
 -----------------------------------------------------------------------------------------------
   -.616E-08 0.285E-08 -.144E-04   -.960E-18 -.109E-17 0.000E+00   -.202E-08 0.713E-09 -.118E-05   0.836E-08 -.382E-08 0.107E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.00000      4.55000         0.000000     -0.000000      3.308071
      5.00000      5.00000      5.45000        -0.000000     -0.000000     -3.308076
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435055 eV

  energy  without entropy=       -6.48435055  energy(sigma->0) =       -6.48435055
 


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


    POTLOK:  cpu time      0.1652: real time      0.1652


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


           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  =        -6.484351  see above
  kinetic energy EKIN   =         0.027820
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.456531 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0007
    WAVPRE:  cpu time      0.1052: real time      0.1052
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      7.1221: real time      7.1521


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




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


    POTLOK:  cpu time      0.0742: real time      0.0743
    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      0.1257: real time      0.1257
    MIXING:  cpu time      0.1186: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4277: real time      0.4278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2268361E-04  (-0.2638678E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355528 magnetization 

 Broyden mixing:
  rms(total) = 0.13547E-02    rms(broyden)= 0.13491E-02
  rms(prec ) = 0.16415E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318973
  -Hartree energ DENC   =       -24.94410277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598292
  PAW double counting   =        15.49933684      -15.53516448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725643
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48432776 eV

  energy without entropy =       -6.48432776  energy(sigma->0) =       -6.48432776


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




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


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0427: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1177: real time      0.1177
    MIXING:  cpu time      0.1309: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time      0.4131: real time      0.4133

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1219141E-04  (-0.7548732E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.95927E-03    rms(broyden)= 0.95845E-03
  rms(prec ) = 0.11727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8655
  2.8655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318973
  -Hartree energ DENC   =       -24.94377554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97592822
  PAW double counting   =        15.49938596      -15.53521122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31754353
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48433995 eV

  energy without entropy =       -6.48433995  energy(sigma->0) =       -6.48433995


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




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


    POTLOK:  cpu time      0.0554: real time      0.0555
    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      0.1200: real time      0.1200
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4048: real time      0.4049

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2965463E-05  (-0.5018817E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.99638E-04    rms(broyden)= 0.99014E-04
  rms(prec ) = 0.15452E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8849
  0.9930  2.7767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318973
  -Hartree energ DENC   =       -24.94423008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599387
  PAW double counting   =        15.50010603      -15.53593464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31715426
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434291 eV

  energy without entropy =       -6.48434291  energy(sigma->0) =       -6.48434291


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




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


    POTLOK:  cpu time      0.0551: real time      0.0552
    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      0.1183: real time      0.1183
    MIXING:  cpu time      0.1214: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4039: real time      0.4041

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1591658E-05  (-0.4189097E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.61072E-04    rms(broyden)= 0.61026E-04
  rms(prec ) = 0.11225E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1876
  1.0074  3.0900  2.4655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318973
  -Hartree energ DENC   =       -24.94417087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598446
  PAW double counting   =        15.49987432      -15.53570254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720604
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434450 eV

  energy without entropy =       -6.48434450  energy(sigma->0) =       -6.48434450


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




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


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1212
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4079: real time      0.4080

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3046439E-05  (-0.1223890E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.12657E-04    rms(broyden)= 0.12648E-04
  rms(prec ) = 0.32902E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1006
  3.4602  2.7062  1.0008  1.2353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318973
  -Hartree energ DENC   =       -24.94407688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596940
  PAW double counting   =        15.49946178      -15.53528943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728857
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434755 eV

  energy without entropy =       -6.48434755  energy(sigma->0) =       -6.48434755


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




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


    POTLOK:  cpu time      0.0552: real time      0.0552
    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      0.1209: real time      0.1210
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4072: real time      0.4073

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1603363E-05  (-0.2729507E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.10018E-04    rms(broyden)= 0.10018E-04
  rms(prec ) = 0.17925E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3829
  4.3471  2.9755  2.5904  0.9931  1.0082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318973
  -Hartree energ DENC   =       -24.94407738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596871
  PAW double counting   =        15.49948233      -15.53531005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728893
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434915 eV

  energy without entropy =       -6.48434915  energy(sigma->0) =       -6.48434915


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




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


    POTLOK:  cpu time      0.0552: real time      0.0552
    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      0.1212: real time      0.1213
    MIXING:  cpu time      0.1266: real time      0.1266
    --------------------------------------------
      LOOP:  cpu time      0.4121: real time      0.4122

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1127666E-05  (-0.2164757E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.27843E-05    rms(broyden)= 0.27842E-05
  rms(prec ) = 0.49011E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6265
  5.1979  0.9990  0.9990  3.3373  2.7545  2.4709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318973
  -Hartree energ DENC   =       -24.94409708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597106
  PAW double counting   =        15.49960040      -15.53542831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727252
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435028 eV

  energy without entropy =       -6.48435028  energy(sigma->0) =       -6.48435028


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




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


    POTLOK:  cpu time      0.0551: real time      0.0552
    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      0.1715: real time      0.1715

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2746177E-06  (-0.4207905E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318973
  -Hartree energ DENC   =       -24.94407560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596789
  PAW double counting   =        15.49953430      -15.53536207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729123
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435056 eV

  energy without entropy =       -6.48435056  energy(sigma->0) =       -6.48435056


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4087     alpha+bet : -0.0552

 val. band max:       -9.6586456160   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2046440721   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540015439
 Fermi energy:        -9.5845486692

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2046      0.00000
      3      -0.1758      0.00000
      4       0.8894      0.00000
      5       0.8894      0.00000
      6       1.3248      0.00000
      7       1.3658      0.00000
      8       1.4044      0.00000
      9       1.7465      0.00000
     10       2.2533      0.00000
     11       2.2539      0.00000
     12       2.6644      0.00000
     13       2.6654      0.00000
     14       2.7122      0.00000
     15       2.8250      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
 -2.340  -4.032  -0.000  -0.005  -0.000
 -4.032  -6.860  -0.000  -0.011  -0.000
 -0.000  -0.000  -0.344   0.000   0.000
 -0.005  -0.011   0.000  -0.333   0.000
 -0.000  -0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.004   0.246   0.001
 -0.368   0.054  -0.001  -0.036  -0.000
  0.004  -0.001   0.000   0.000   0.000
  0.246  -0.036   0.000   0.024   0.000
  0.001  -0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1435: real time      0.1435
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0194
    STRESS:  cpu time      0.1115: real time      0.1116
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1273: real time      0.1273
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73568    -2.73168    13.32055     0.00117     0.26112     0.07163
  Hartree     7.42718     7.42784    10.08906     0.00019     0.04238     0.01163
  E(xc)      -5.61043    -5.61037    -5.37722     0.00002     0.00382     0.00105
  Local     -13.81968   -13.82317   -27.84050    -0.00102    -0.22647    -0.06212
  n-local    -4.61057    -4.61072    -5.18562    -0.00004    -0.00943    -0.00259
  augment     0.23236     0.23234     0.20493    -0.00000    -0.00046    -0.00013
  Kinetic    19.08378    19.08197    11.78427    -0.00054    -0.11970    -0.03284
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02330    -0.02405    -2.99478    -0.00022    -0.04874    -0.01337
  in kB      -0.03733    -0.03854    -4.79817    -0.00035    -0.07809    -0.02142
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.032       0.034      -4.798       0.019      -0.079      -0.022

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.792E-01 0.289E+00 0.176E+02   -.797E-01 -.291E+00 -.177E+02   0.154E-01 0.563E-01 0.343E+01   0.141E-06 0.483E-06 -.612E-06
   -.792E-01 -.289E+00 -.176E+02   0.797E-01 0.291E+00 0.177E+02   -.154E-01 -.563E-01 -.343E+01   -.137E-06 -.493E-06 -.791E-07
 -----------------------------------------------------------------------------------------------
   0.363E-07 0.443E-07 0.762E-06   0.000E+00 0.000E+00 0.000E+00   0.776E-08 0.915E-08 0.672E-07   0.425E-08 -.103E-07 -.691E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99798      4.99262      4.55007         0.014883      0.054252      3.307598
      5.00202      5.00738      5.44993        -0.014883     -0.054252     -3.307598
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435056 eV

  energy  without entropy=       -6.48435056  energy(sigma->0) =       -6.48435056
 d Force =-0.6119772E-07[-0.431E-03, 0.430E-03]  d Energy = 0.1022737E-07-0.714E-07
 d Force = 0.4930610E-06[ 0.231E-02,-0.231E-02]  d Ewald  = 0.4931302E-06-0.692E-10
 


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


    POTLOK:  cpu time      0.1637: real time      0.1638


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484351  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 =        -6.460078 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.000 BETA= 0.000
    WAVPRE:  cpu time      0.0857: real time      0.0857
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      3.8304: real time      3.8331


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




--------------------------------------- Iteration      3(   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      0.1317: real time      0.1317
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4344: real time      0.4345

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8630616E-07  (-0.4149384E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.55412E-04    rms(broyden)= 0.54076E-04
  rms(prec ) = 0.63764E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318859
  -Hartree energ DENC   =       -24.94403691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595564
  PAW double counting   =        15.50020313      -15.53603186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31731538
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435037 eV

  energy without entropy =       -6.48435037  energy(sigma->0) =       -6.48435037


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




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


    POTLOK:  cpu time      0.0552: real time      0.0553
    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      0.1649: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9099068E-09  (-0.7819011E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318859
  -Hartree energ DENC   =       -24.94403802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595795
  PAW double counting   =        15.49994103      -15.53576936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31731699
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435037 eV

  energy without entropy =       -6.48435037  energy(sigma->0) =       -6.48435037


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0603       2 -41.0603
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4091     alpha+bet : -0.0552

 val. band max:       -9.6586584956   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045367998   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4541216958
 Fermi energy:        -9.5845203517

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2045      0.00000
      3      -0.1758      0.00000
      4       0.8893      0.00000
      5       0.8895      0.00000
      6       1.3212      0.00000
      7       1.3687      0.00000
      8       1.4039      0.00000
      9       1.7427      0.00000
     10       2.2552      0.00000
     11       2.2558      0.00000
     12       2.6634      0.00000
     13       2.6643      0.00000
     14       2.7120      0.00000
     15       2.8186      0.00000
     16       2.8717      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000  -0.005  -0.000
 -4.032  -6.860  -0.000  -0.011  -0.000
 -0.000  -0.000  -0.344   0.000   0.000
 -0.005  -0.011   0.000  -0.333   0.000
 -0.000  -0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.008   0.246   0.002
 -0.368   0.054  -0.001  -0.036  -0.000
  0.008  -0.001   0.000   0.001   0.000
  0.246  -0.036   0.001   0.024   0.000
  0.002  -0.000   0.000   0.000   0.000


------------------------ 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      0.0193: real time      0.0193
    STRESS:  cpu time      0.1118: real time      0.1119
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1332: real time      0.1332
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73470    -2.71872    13.30661     0.00470     0.52206     0.14321
  Hartree     7.42734     7.43000    10.08673     0.00077     0.08473     0.02324
  E(xc)      -5.61041    -5.61016    -5.37745     0.00008     0.00764     0.00210
  Local     -13.82053   -13.83451   -27.82829    -0.00408    -0.45279    -0.12421
  n-local    -4.61061    -4.61118    -5.18512    -0.00017    -0.01885    -0.00517
  augment     0.23236     0.23230     0.20496    -0.00001    -0.00091    -0.00025
  Kinetic    19.08334    19.07601    11.79068    -0.00217    -0.23932    -0.06565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02348    -0.02651    -2.99213    -0.00089    -0.09744    -0.02673
  in kB      -0.03762    -0.04247    -4.79392    -0.00142    -0.15611    -0.04282
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.032       0.030      -4.794       0.018      -0.158      -0.043

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.158E+00 0.577E+00 0.176E+02   -.159E+00 -.581E+00 -.177E+02   0.309E-01 0.113E+00 0.343E+01   0.963E-07 0.315E-06 -.946E-05
   -.158E+00 -.577E+00 -.176E+02   0.159E+00 0.581E+00 0.177E+02   -.309E-01 -.113E+00 -.343E+01   -.835E-07 -.322E-06 0.134E-04
 -----------------------------------------------------------------------------------------------
   -.745E-07 -.357E-06 -.546E-05   0.000E+00 0.000E+00 0.000E+00   -.178E-07 -.825E-07 -.328E-06   0.128E-07 -.708E-08 0.389E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99595      4.98524      4.55026         0.029778      0.108524      3.306133
      5.00405      5.01476      5.44974        -0.029778     -0.108524     -3.306135
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435037 eV

  energy  without entropy=       -6.48435037  energy(sigma->0) =       -6.48435037
 d Force =-0.2072671E-06[-0.431E-03, 0.431E-03]  d Energy =-0.1892215E-06-0.180E-07
 d Force = 0.1142805E-05[ 0.231E-02,-0.231E-02]  d Ewald  = 0.1142937E-05-0.132E-09
 


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


    POTLOK:  cpu time      0.1639: real time      0.1639


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484350  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 =        -6.460078 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
    WAVPRE:  cpu time      0.0757: real time      0.0757
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3691: real time      1.3709


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




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


    POTLOK:  cpu time      0.0750: real time      0.0750
    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      0.1219: real time      0.1219
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4253: real time      0.4256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2710614E-06  (-0.3065794E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.15431E-04    rms(broyden)= 0.15257E-04
  rms(prec ) = 0.25345E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318647
  -Hartree energ DENC   =       -24.94402629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595834
  PAW double counting   =        15.50035984      -15.53618787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31732701
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435010 eV

  energy without entropy =       -6.48435010  energy(sigma->0) =       -6.48435010


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




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


    POTLOK:  cpu time      0.0551: real time      0.0552
    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      0.1794: real time      0.1794

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2452971E-08  (-0.6992842E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318647
  -Hartree energ DENC   =       -24.94404855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596239
  PAW double counting   =        15.50053830      -15.53636630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31730884
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435010 eV

  energy without entropy =       -6.48435010  energy(sigma->0) =       -6.48435010


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4096     alpha+bet : -0.0552

 val. band max:       -9.6586544201   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2041781987   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4544762214
 Fermi energy:        -9.5845245219

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2042      0.00000
      3      -0.1761      0.00000
      4       0.8882      0.00000
      5       0.8902      0.00000
      6       1.3221      0.00000
      7       1.3652      0.00000
      8       1.4049      0.00000
      9       1.7397      0.00000
     10       2.2533      0.00000
     11       2.2579      0.00000
     12       2.6628      0.00000
     13       2.6661      0.00000
     14       2.7116      0.00000
     15       2.8168      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
 -2.340  -4.032  -0.000  -0.005  -0.000
 -4.032  -6.860  -0.001  -0.011  -0.000
 -0.000  -0.001  -0.344   0.001   0.000
 -0.005  -0.011   0.001  -0.333   0.000
 -0.000  -0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.012   0.245   0.003
 -0.368   0.054  -0.002  -0.036  -0.000
  0.012  -0.002   0.000   0.001   0.000
  0.245  -0.036   0.001   0.024   0.000
  0.003  -0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1383: real time      0.1383
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1197: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73308    -2.69711    13.28337     0.01058     0.78266     0.21469
  Hartree     7.42761     7.43359    10.08288     0.00172     0.12703     0.03485
  E(xc)      -5.61039    -5.60986    -5.37776     0.00016     0.01146     0.00314
  Local     -13.82195   -13.85338   -27.80802    -0.00918    -0.67882    -0.18621
  n-local    -4.61067    -4.61196    -5.18428    -0.00038    -0.02827    -0.00775
  augment     0.23235     0.23224     0.20501    -0.00002    -0.00135    -0.00037
  Kinetic    19.08261    19.06621    11.80122    -0.00486    -0.35879    -0.09842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02378    -0.03053    -2.98784    -0.00199    -0.14606    -0.04006
  in kB      -0.03809    -0.04891    -4.78705    -0.00318    -0.23402    -0.06419
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.033       0.024      -4.787       0.017      -0.237      -0.065

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.238E+00 0.866E+00 0.176E+02   -.239E+00 -.872E+00 -.177E+02   0.463E-01 0.169E+00 0.343E+01   -.192E-06 -.797E-06 -.922E-05
   -.238E+00 -.866E+00 -.176E+02   0.239E+00 0.872E+00 0.177E+02   -.463E-01 -.169E+00 -.343E+01   0.189E-06 0.713E-06 0.259E-05
 -----------------------------------------------------------------------------------------------
   0.744E-07 0.307E-06 0.939E-05   0.000E+00 0.000E+00 0.000E+00   0.485E-08 0.838E-08 0.668E-06   -.264E-08 -.843E-07 -.664E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99393      4.97786      4.55059         0.044679      0.162782      3.303787
      5.00607      5.02214      5.44941        -0.044678     -0.162782     -3.303783
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435010 eV

  energy  without entropy=       -6.48435010  energy(sigma->0) =       -6.48435010
 d Force =-0.2187846E-06[-0.432E-03, 0.431E-03]  d Energy =-0.2676985E-06 0.489E-07
 d Force = 0.2123830E-05[ 0.232E-02,-0.231E-02]  d Ewald  = 0.2124099E-05-0.269E-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  =        -6.484350  see above
  kinetic energy EKIN   =         0.024381
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.93 K)
  nose potential ES     =        -0.000116
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3442: real time      1.3459


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




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


    POTLOK:  cpu time      0.0752: real time      0.0753
    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      0.1232: real time      0.1233
    MIXING:  cpu time      0.1175: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time      0.4249: real time      0.4251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1520044E-06  (-0.4047219E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.15463E-04    rms(broyden)= 0.15262E-04
  rms(prec ) = 0.20713E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318350
  -Hartree energ DENC   =       -24.94411498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597633
  PAW double counting   =        15.50261094      -15.53843848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725369
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434994 eV

  energy without entropy =       -6.48434994  energy(sigma->0) =       -6.48434994


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




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


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1646: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1182780E-06  (-0.9961596E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318350
  -Hartree energ DENC   =       -24.94408904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597171
  PAW double counting   =        15.50239870      -15.53822626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727510
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435006 eV

  energy without entropy =       -6.48435006  energy(sigma->0) =       -6.48435006


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4094     alpha+bet : -0.0552

 val. band max:       -9.6586375487   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2041487436   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4544888051
 Fermi energy:        -9.5845381366

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2041      0.00000
      3      -0.1758      0.00000
      4       0.8884      0.00000
      5       0.8909      0.00000
      6       1.3251      0.00000
      7       1.3612      0.00000
      8       1.4062      0.00000
      9       1.7402      0.00000
     10       2.2512      0.00000
     11       2.2598      0.00000
     12       2.6631      0.00000
     13       2.6679      0.00000
     14       2.7126      0.00000
     15       2.8160      0.00000
     16       2.8652      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000  -0.005  -0.000
 -4.032  -6.860  -0.001  -0.011  -0.000
 -0.000  -0.001  -0.344   0.001   0.000
 -0.005  -0.011   0.001  -0.333   0.000
 -0.000  -0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.016   0.245   0.004
 -0.368   0.054  -0.002  -0.036  -0.001
  0.016  -0.002   0.000   0.002   0.000
  0.245  -0.036   0.002   0.024   0.000
  0.004  -0.001   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1373: real time      0.1373
    FORLOC:  cpu time      0.0093: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0193
    STRESS:  cpu time      0.1110: real time      0.1110
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1187: 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      -2.73080    -2.66683    13.25081     0.01882     1.04274     0.28603
  Hartree     7.42799     7.43859    10.07750     0.00305     0.16924     0.04642
  E(xc)      -5.61036    -5.60944    -5.37823     0.00027     0.01527     0.00419
  Local     -13.82394   -13.87979   -27.77961    -0.01632    -0.90438    -0.24808
  n-local    -4.61074    -4.61304    -5.18311    -0.00068    -0.03766    -0.01033
  augment     0.23234     0.23218     0.20506    -0.00003    -0.00179    -0.00048
  Kinetic    19.08156    19.05249    11.81596    -0.00862    -0.47801    -0.13112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02422    -0.03610    -2.98187    -0.00350    -0.19459    -0.05337
  in kB      -0.03880    -0.05784    -4.77749    -0.00561    -0.31177    -0.08551
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.033       0.015      -4.777       0.014      -0.316      -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
 -----------------------------------------------------------------------------------------------
   0.317E+00 0.116E+01 0.176E+02   -.319E+00 -.116E+01 -.177E+02   0.618E-01 0.225E+00 0.342E+01   0.111E-06 0.326E-06 0.177E-04
   -.317E+00 -.116E+01 -.176E+02   0.319E+00 0.116E+01 0.177E+02   -.618E-01 -.225E+00 -.342E+01   0.445E-07 0.207E-06 -.733E-05
 -----------------------------------------------------------------------------------------------
   -.234E-06 -.757E-06 -.146E-04   0.000E+00 0.000E+00 0.000E+00   -.159E-07 -.455E-07 -.911E-06   0.156E-06 0.533E-06 0.104E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99190      4.97047      4.55104         0.059586      0.217054      3.300447
      5.00810      5.02953      5.44896        -0.059586     -0.217054     -3.300452
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435006 eV

  energy  without entropy=       -6.48435006  energy(sigma->0) =       -6.48435006
 d Force = 0.2334251E-06[-0.432E-03, 0.433E-03]  d Energy =-0.3617935E-07 0.270E-06
 d Force = 0.2966036E-05[ 0.232E-02,-0.232E-02]  d Ewald  = 0.2966412E-05-0.375E-09
 


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


    POTLOK:  cpu time      0.1529: real time      0.1529


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484350  see above
  kinetic energy EKIN   =         0.024465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.90 K)
  nose potential ES     =        -0.000204
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 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      0.0742: real time      0.0742
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3238: real time      1.3257


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




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


    POTLOK:  cpu time      0.0752: real time      0.0754
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1260: real time      0.1260
    MIXING:  cpu time      0.1260: real time      0.1260
    --------------------------------------------
      LOOP:  cpu time      0.4429: real time      0.4430

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1175062E-05  (-0.3558491E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.67452E-05    rms(broyden)= 0.65827E-05
  rms(prec ) = 0.11681E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317970
  -Hartree energ DENC   =       -24.94406318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596699
  PAW double counting   =        15.50335545      -15.53918312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729338
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435112 eV

  energy without entropy =       -6.48435112  energy(sigma->0) =       -6.48435112


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




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


    POTLOK:  cpu time      0.0649: real time      0.0650
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1810: real time      0.1812

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6139416E-07  (-0.5763425E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317970
  -Hartree energ DENC   =       -24.94406159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596642
  PAW double counting   =        15.50336390      -15.53919159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729445
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435118 eV

  energy without entropy =       -6.48435118  energy(sigma->0) =       -6.48435118


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4088     alpha+bet : -0.0552

 val. band max:       -9.6586472232   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2047571995   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4538900237
 Fermi energy:        -9.5845435450

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2048      0.00000
      3      -0.1758      0.00000
      4       0.8898      0.00000
      5       0.8906      0.00000
      6       1.3202      0.00000
      7       1.3636      0.00000
      8       1.4094      0.00000
      9       1.7440      0.00000
     10       2.2526      0.00000
     11       2.2615      0.00000
     12       2.6644      0.00000
     13       2.6666      0.00000
     14       2.7140      0.00000
     15       2.8132      0.00000
     16       2.8659      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000  -0.005  -0.000
 -4.032  -6.860  -0.001  -0.011  -0.000
 -0.000  -0.001  -0.344   0.001   0.000
 -0.005  -0.011   0.001  -0.333   0.000
 -0.000  -0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.020   0.245   0.006
 -0.368   0.054  -0.003  -0.036  -0.001
  0.020  -0.003   0.000   0.002   0.000
  0.245  -0.036   0.002   0.024   0.001
  0.006  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1598: real time      0.1598
    FORLOC:  cpu time      0.0097: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1131: real time      0.1132
    FORHAR:  cpu time      0.0158: real time      0.0158
    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      -2.72787    -2.62786    13.20890     0.02942     1.30210     0.35717
  Hartree     7.42847     7.44505    10.07056     0.00477     0.21134     0.05797
  E(xc)      -5.61032    -5.60886    -5.37884     0.00043     0.01907     0.00523
  Local     -13.82650   -13.91383   -27.74301    -0.02551    -1.12933    -0.30978
  n-local    -4.61085    -4.61444    -5.18161    -0.00106    -0.04702    -0.01290
  augment     0.23233     0.23212     0.20514    -0.00005    -0.00224    -0.00061
  Kinetic    19.08023    19.03478    11.83501    -0.01348    -0.59691    -0.16373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02475    -0.04329    -2.97412    -0.00548    -0.24300    -0.06665
  in kB      -0.03965    -0.06936    -4.76507    -0.00877    -0.38933    -0.10678
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.034       0.003      -4.765       0.011      -0.395      -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
 -----------------------------------------------------------------------------------------------
   0.396E+00 0.144E+01 0.175E+02   -.399E+00 -.145E+01 -.177E+02   0.773E-01 0.282E+00 0.342E+01   -.465E-07 -.546E-06 -.110E-04
   -.396E+00 -.144E+01 -.175E+02   0.399E+00 0.145E+01 0.177E+02   -.773E-01 -.282E+00 -.342E+01   -.414E-07 -.212E-06 -.454E-05
 -----------------------------------------------------------------------------------------------
   0.234E-06 0.135E-05 0.219E-04   0.000E+00 0.000E+00 0.000E+00   -.130E-07 0.246E-07 0.145E-05   -.879E-07 -.758E-06 -.156E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98987      4.96307      4.55163         0.074497      0.271365      3.296123
      5.01013      5.03693      5.44837        -0.074497     -0.271365     -3.296115
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000008


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435118 eV

  energy  without entropy=       -6.48435118  energy(sigma->0) =       -6.48435118
 d Force = 0.8604527E-06[-0.434E-03, 0.435E-03]  d Energy = 0.1118178E-05-0.258E-06
 d Force = 0.3800749E-05[ 0.233E-02,-0.233E-02]  d Ewald  = 0.3801233E-05-0.483E-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  =        -6.484351  see above
  kinetic energy EKIN   =         0.024571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.13 K)
  nose potential ES     =        -0.000314
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0732: real time      0.0732
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3862: real time      1.3882


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




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


    POTLOK:  cpu time      0.0738: real time      0.0739
    SETDIJ:  cpu time      0.0659: 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      0.1204: real time      0.1205
    MIXING:  cpu time      0.1338: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time      0.4519: real time      0.4521

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1088252E-05  (-0.3995455E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.68983E-05    rms(broyden)= 0.67435E-05
  rms(prec ) = 0.13890E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317507
  -Hartree energ DENC   =       -24.94406496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596585
  PAW double counting   =        15.50473415      -15.54056210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728665
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435221 eV

  energy without entropy =       -6.48435221  energy(sigma->0) =       -6.48435221


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




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


    POTLOK:  cpu time      0.0556: real time      0.0556
    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      0.1646: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8147519E-07  (-0.9551329E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317507
  -Hartree energ DENC   =       -24.94408418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596893
  PAW double counting   =        15.50481295      -15.54064092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727056
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435229 eV

  energy without entropy =       -6.48435229  energy(sigma->0) =       -6.48435229


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4029     alpha+bet : -0.0552

 val. band max:       -9.6586352812   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2050686066   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4535666746
 Fermi energy:        -9.5845207994

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2051      0.00000
      3      -0.1715      0.00000
      4       0.8892      0.00000
      5       0.8940      0.00000
      6       1.3282      0.00000
      7       1.3753      0.00000
      8       1.4109      0.00000
      9       1.7594      0.00000
     10       2.2533      0.00000
     11       2.2588      0.00000
     12       2.6649      0.00000
     13       2.6714      0.00000
     14       2.7140      0.00000
     15       2.8324      0.00000
     16       2.8678      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.005  -0.000
 -4.032  -6.860  -0.001  -0.011  -0.000
 -0.001  -0.001  -0.344   0.001   0.000
 -0.005  -0.011   0.001  -0.333   0.000
 -0.000  -0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.024   0.245   0.007
 -0.368   0.054  -0.004  -0.036  -0.001
  0.024  -0.004   0.000   0.002   0.000
  0.245  -0.036   0.002   0.024   0.001
  0.007  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1506: real time      0.1508
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0158: real time      0.0158
    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      -2.72428    -2.58016    13.15762     0.04239     1.56056     0.42806
  Hartree     7.42907     7.45295    10.06205     0.00688     0.25329     0.06948
  E(xc)      -5.61027    -5.60817    -5.37959     0.00062     0.02285     0.00627
  Local     -13.82963   -13.95548   -27.69822    -0.03677    -1.35350    -0.37126
  n-local    -4.61097    -4.61614    -5.17977    -0.00153    -0.05636    -0.01546
  augment     0.23232     0.23205     0.20523    -0.00007    -0.00268    -0.00073
  Kinetic    19.07860    19.01309    11.85832    -0.01943    -0.71539    -0.19623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02543    -0.05212    -2.96463    -0.00790    -0.29123    -0.07988
  in kB      -0.04074    -0.08351    -4.74986    -0.01265    -0.46660    -0.12799
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.035      -0.011      -4.749       0.007      -0.474      -0.130

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.476E+00 0.173E+01 0.175E+02   -.479E+00 -.175E+01 -.176E+02   0.928E-01 0.338E+00 0.341E+01   0.381E-06 0.159E-05 0.236E-05
   -.476E+00 -.173E+01 -.175E+02   0.479E+00 0.175E+01 0.176E+02   -.928E-01 -.338E+00 -.341E+01   -.196E-06 -.495E-06 0.111E-04
 -----------------------------------------------------------------------------------------------
   -.492E-06 -.185E-05 -.188E-04   0.000E+00 0.000E+00 0.000E+00   -.585E-07 -.150E-06 -.139E-05   0.185E-06 0.109E-05 0.134E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98784      4.95567      4.55235         0.089413      0.325741      3.290795
      5.01216      5.04433      5.44765        -0.089413     -0.325742     -3.290802
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000007


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435229 eV

  energy  without entropy=       -6.48435229  energy(sigma->0) =       -6.48435229
 d Force = 0.1409281E-05[-0.435E-03, 0.438E-03]  d Energy = 0.1108333E-05 0.301E-06
 d Force = 0.4625549E-05[ 0.234E-02,-0.234E-02]  d Ewald  = 0.4626138E-05-0.589E-09
 


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


    POTLOK:  cpu time      0.1561: real time      0.1561


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484352  see above
  kinetic energy EKIN   =         0.024698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.60 K)
  nose potential ES     =        -0.000446
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 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      0.0730: real time      0.0731
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3705: real time      1.3725


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




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


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0503: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1173: real time      0.1174
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4296: real time      0.4298

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9022142E-06  (-0.7429971E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.73241E-05    rms(broyden)= 0.71571E-05
  rms(prec ) = 0.17854E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316963
  -Hartree energ DENC   =       -24.94409745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597114
  PAW double counting   =        15.50648949      -15.54231755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725480
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435311 eV

  energy without entropy =       -6.48435311  energy(sigma->0) =       -6.48435311


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




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


    POTLOK:  cpu time      0.0555: real time      0.0555
    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      0.1644: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2261430E-06  (-0.1251514E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316963
  -Hartree energ DENC   =       -24.94408534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596948
  PAW double counting   =        15.50651461      -15.54234257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726559
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435334 eV

  energy without entropy =       -6.48435334  energy(sigma->0) =       -6.48435334


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4089     alpha+bet : -0.0552

 val. band max:       -9.6586327927   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2053101263   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4533226664
 Fermi energy:        -9.5845908204

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2053      0.00000
      3      -0.1768      0.00000
      4       0.8878      0.00000
      5       0.8925      0.00000
      6       1.3248      0.00000
      7       1.3700      0.00000
      8       1.4001      0.00000
      9       1.7553      0.00000
     10       2.2375      0.00000
     11       2.2498      0.00000
     12       2.6630      0.00000
     13       2.6683      0.00000
     14       2.7109      0.00000
     15       2.8273      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
 -2.340  -4.032  -0.001  -0.005  -0.000
 -4.032  -6.860  -0.001  -0.011  -0.000
 -0.001  -0.001  -0.344   0.001   0.000
 -0.005  -0.011   0.001  -0.333   0.000
 -0.000  -0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.028   0.244   0.008
 -0.368   0.054  -0.004  -0.036  -0.001
  0.028  -0.004   0.000   0.003   0.000
  0.244  -0.036   0.003   0.024   0.001
  0.008  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1417: real time      0.1418
    FORLOC:  cpu time      0.0101: real time      0.0102
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1115: real time      0.1116
    FORHAR:  cpu time      0.0157: real time      0.0157
    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      -2.72004    -2.52372    13.09692     0.05775     1.81789     0.49863
  Hartree     7.42977     7.46231    10.05198     0.00937     0.29505     0.08093
  E(xc)      -5.61021    -5.60735    -5.38047     0.00085     0.02662     0.00730
  Local     -13.83333   -14.00477   -27.64521    -0.05008    -1.57669    -0.43247
  n-local    -4.61112    -4.61817    -5.17760    -0.00208    -0.06565    -0.01801
  augment     0.23230     0.23197     0.20534    -0.00009    -0.00312    -0.00086
  Kinetic    19.07667    18.98741    11.88592    -0.02647    -0.83335    -0.22858
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02622    -0.06256    -2.95338    -0.01076    -0.33925    -0.09306
  in kB      -0.04201    -0.10024    -4.73183    -0.01724    -0.54354    -0.14910
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.037      -0.027      -4.731       0.003      -0.552      -0.151

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.555E+00 0.202E+01 0.175E+02   -.559E+00 -.204E+01 -.176E+02   0.108E+00 0.394E+00 0.341E+01   0.822E-07 0.889E-06 -.974E-05
   -.555E+00 -.202E+01 -.175E+02   0.559E+00 0.204E+01 0.176E+02   -.108E+00 -.394E+00 -.341E+01   -.447E-06 -.194E-05 0.287E-05
 -----------------------------------------------------------------------------------------------
   0.487E-06 0.123E-05 0.895E-05   0.000E+00 0.000E+00 0.000E+00   0.980E-07 0.170E-06 0.981E-06   -.365E-06 -.105E-05 -.686E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98581      4.94827      4.55321         0.104337      0.380200      3.284487
      5.01419      5.05173      5.44679        -0.104336     -0.380199     -3.284484
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435334 eV

  energy  without entropy=       -6.48435334  energy(sigma->0) =       -6.48435334
 d Force = 0.1658683E-05[-0.438E-03, 0.441E-03]  d Energy = 0.1046882E-05 0.612E-06
 d Force = 0.5437769E-05[ 0.236E-02,-0.235E-02]  d Ewald  = 0.5438468E-05-0.699E-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  =        -6.484353  see above
  kinetic energy EKIN   =         0.024844
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.30 K)
  nose potential ES     =        -0.000597
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 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      0.0732: real time      0.0735
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3373: real time      1.3394


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




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


    POTLOK:  cpu time      0.0740: real time      0.0741
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1172: real time      0.1172
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4287: real time      0.4288

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2214668E-05  (-0.1421940E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.67949E-05    rms(broyden)= 0.66113E-05
  rms(prec ) = 0.11761E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316340
  -Hartree energ DENC   =       -24.94405823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596720
  PAW double counting   =        15.50847646      -15.54430405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728654
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435532 eV

  energy without entropy =       -6.48435532  energy(sigma->0) =       -6.48435532


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




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


    POTLOK:  cpu time      0.0559: real time      0.0560
    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      0.1646: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1402572E-06  (-0.8233734E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316340
  -Hartree energ DENC   =       -24.94407169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596890
  PAW double counting   =        15.50844019      -15.54426791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727478
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435547 eV

  energy without entropy =       -6.48435547  energy(sigma->0) =       -6.48435547


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4127     alpha+bet : -0.0552

 val. band max:       -9.6586373915   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2049260689   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4537113226
 Fermi energy:        -9.5846350874

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2049      0.00000
      3      -0.1796      0.00000
      4       0.8880      0.00000
      5       0.8889      0.00000
      6       1.3285      0.00000
      7       1.3591      0.00000
      8       1.3937      0.00000
      9       1.7515      0.00000
     10       2.2306      0.00000
     11       2.2466      0.00000
     12       2.6631      0.00000
     13       2.6663      0.00000
     14       2.7073      0.00000
     15       2.8244      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
 -2.340  -4.032  -0.001  -0.005  -0.000
 -4.032  -6.860  -0.001  -0.011  -0.000
 -0.001  -0.001  -0.344   0.001   0.000
 -0.005  -0.011   0.001  -0.333   0.000
 -0.000  -0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.032   0.244   0.009
 -0.368   0.054  -0.005  -0.036  -0.001
  0.032  -0.005   0.000   0.003   0.000
  0.244  -0.036   0.003   0.024   0.001
  0.009  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1446: real time      0.1447
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1111: real time      0.1112
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.71513    -2.45850    13.02679     0.07549     2.07388     0.56883
  Hartree     7.43059     7.47313    10.04036     0.01225     0.33660     0.09232
  E(xc)      -5.61013    -5.60641    -5.38149     0.00110     0.03038     0.00833
  Local     -13.83762   -14.06173   -27.58398    -0.06547    -1.79872    -0.49336
  n-local    -4.61130    -4.62050    -5.17509    -0.00272    -0.07490    -0.02054
  augment     0.23228     0.23188     0.20546    -0.00013    -0.00356    -0.00099
  Kinetic    19.07444    18.95777    11.91782    -0.03460    -0.95071    -0.26076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02713    -0.07461    -2.94038    -0.01407    -0.38703    -0.10617
  in kB      -0.04346    -0.11954    -4.71101    -0.02254    -0.62009    -0.17010
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.038      -0.046      -4.710      -0.003      -0.630      -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
 -----------------------------------------------------------------------------------------------
   0.635E+00 0.231E+01 0.174E+02   -.639E+00 -.233E+01 -.176E+02   0.124E+00 0.451E+00 0.340E+01   -.317E-07 0.234E-06 0.788E-06
   -.635E+00 -.231E+01 -.174E+02   0.639E+00 0.233E+01 0.176E+02   -.124E+00 -.451E+00 -.340E+01   0.404E-06 0.652E-06 0.421E-05
 -----------------------------------------------------------------------------------------------
   -.426E-06 -.106E-05 -.669E-05   0.000E+00 0.000E+00 0.000E+00   -.759E-07 -.109E-06 -.619E-06   0.372E-06 0.886E-06 0.500E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98378      4.94085      4.55420         0.119278      0.434730      3.277207
      5.01622      5.05915      5.44580        -0.119278     -0.434730     -3.277209
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435547 eV

  energy  without entropy=       -6.48435547  energy(sigma->0) =       -6.48435547
 d Force = 0.1625858E-05[-0.440E-03, 0.444E-03]  d Energy = 0.2128783E-05-0.503E-06
 d Force = 0.6234448E-05[ 0.237E-02,-0.236E-02]  d Ewald  = 0.6235252E-05-0.804E-09
 


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


    POTLOK:  cpu time      0.1536: real time      0.1536


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484355  see above
  kinetic energy EKIN   =         0.025007
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.19 K)
  nose potential ES     =        -0.000765
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 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      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3358: real time      1.3374


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




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


    POTLOK:  cpu time      0.0731: real time      0.0732
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1184: real time      0.1185
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4280: real time      0.4281

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1330948E-05  (-0.2071753E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.56005E-05    rms(broyden)= 0.53968E-05
  rms(prec ) = 0.11256E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315639
  -Hartree energ DENC   =       -24.94407541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597053
  PAW double counting   =        15.51019005      -15.54601790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726673
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435666 eV

  energy without entropy =       -6.48435666  energy(sigma->0) =       -6.48435666


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




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


    POTLOK:  cpu time      0.0549: real time      0.0549
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1704: real time      0.1705

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1687613E-06  (-0.6952909E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315639
  -Hartree energ DENC   =       -24.94407381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596994
  PAW double counting   =        15.51015017      -15.54597803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726792
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435682 eV

  energy without entropy =       -6.48435682  energy(sigma->0) =       -6.48435682


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4117     alpha+bet : -0.0552

 val. band max:       -9.6586339579   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043870213   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542469366
 Fermi energy:        -9.5846024014

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2044      0.00000
      3      -0.1776      0.00000
      4       0.8859      0.00000
      5       0.8930      0.00000
      6       1.3393      0.00000
      7       1.3510      0.00000
      8       1.3936      0.00000
      9       1.7437      0.00000
     10       2.2355      0.00000
     11       2.2529      0.00000
     12       2.6575      0.00000
     13       2.6717      0.00000
     14       2.7098      0.00000
     15       2.8257      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
 -2.340  -4.032  -0.001  -0.005  -0.000
 -4.032  -6.860  -0.002  -0.011  -0.000
 -0.001  -0.002  -0.344   0.002   0.000
 -0.005  -0.011   0.002  -0.333   0.000
 -0.000  -0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.036   0.243   0.010
 -0.368   0.054  -0.005  -0.035  -0.001
  0.036  -0.005   0.001   0.004   0.000
  0.243  -0.035   0.004   0.023   0.001
  0.010  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1435: real time      0.1435
    FORLOC:  cpu time      0.0093: 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      0.0158: real time      0.0158
    MIXING:  cpu time      0.1267: real time      0.1268
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70957    -2.38447    12.94719     0.09562     2.32827     0.63859
  Hartree     7.43151     7.48541    10.02716     0.01552     0.37789     0.10365
  E(xc)      -5.61005    -5.60534    -5.38264     0.00140     0.03410     0.00935
  Local     -13.84248   -14.12638   -27.51446    -0.08293    -2.01935    -0.55386
  n-local    -4.61149    -4.62316    -5.17223    -0.00344    -0.08408    -0.02306
  augment     0.23226     0.23175     0.20560    -0.00017    -0.00400    -0.00111
  Kinetic    19.07191    18.92410    11.95401    -0.04383    -1.06733    -0.29274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02816    -0.08833    -2.92563    -0.01783    -0.43451    -0.11918
  in kB      -0.04512    -0.14151    -4.68738    -0.02857    -0.69616    -0.19095
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.040      -0.068      -4.686      -0.008      -0.707      -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
 -----------------------------------------------------------------------------------------------
   0.714E+00 0.260E+01 0.174E+02   -.719E+00 -.262E+01 -.175E+02   0.139E+00 0.508E+00 0.339E+01   -.277E-06 -.510E-06 0.571E-05
   -.714E+00 -.260E+01 -.174E+02   0.719E+00 0.262E+01 0.175E+02   -.139E+00 -.508E+00 -.339E+01   0.746E-07 0.103E-06 -.986E-05
 -----------------------------------------------------------------------------------------------
   0.232E-06 0.722E-06 0.562E-05   0.000E+00 0.000E+00 0.000E+00   0.286E-08 0.501E-07 0.426E-06   -.203E-06 -.407E-06 -.415E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98174      4.93342      4.55533         0.134244      0.489319      3.268925
      5.01826      5.06658      5.44467        -0.134244     -0.489319     -3.268923
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435682 eV

  energy  without entropy=       -6.48435682  energy(sigma->0) =       -6.48435682
 d Force = 0.1469738E-05[-0.444E-03, 0.447E-03]  d Energy = 0.1359452E-05 0.110E-06
 d Force = 0.7012353E-05[ 0.239E-02,-0.238E-02]  d Ewald  = 0.7013261E-05-0.908E-09
 


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


    POTLOK:  cpu time      0.1834: real time      0.1835


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484357  see above
  kinetic energy EKIN   =         0.025184
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.25 K)
  nose potential ES     =        -0.000946
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 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      0.0730: real time      0.0730
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3782: real time      1.3800


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




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


    POTLOK:  cpu time      0.0754: real time      0.0754
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1201: real time      0.1203
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4305: real time      0.4308

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1484274E-06  (-0.2170040E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.84111E-05    rms(broyden)= 0.82685E-05
  rms(prec ) = 0.20641E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314862
  -Hartree energ DENC   =       -24.94406447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596997
  PAW double counting   =        15.51168993      -15.54751793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726934
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435680 eV

  energy without entropy =       -6.48435680  energy(sigma->0) =       -6.48435680


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




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


    POTLOK:  cpu time      0.0555: real time      0.0555
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1643: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2998254E-06  (-0.3016947E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314862
  -Hartree energ DENC   =       -24.94402674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596393
  PAW double counting   =        15.51166602      -15.54749382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31730154
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435710 eV

  energy without entropy =       -6.48435710  energy(sigma->0) =       -6.48435710


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4151     alpha+bet : -0.0552

 val. band max:       -9.6586507716   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2039534964   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4546972752
 Fermi energy:        -9.5845621331

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2040      0.00000
      3      -0.1803      0.00000
      4       0.8865      0.00000
      5       0.8909      0.00000
      6       1.3208      0.00000
      7       1.3550      0.00000
      8       1.3969      0.00000
      9       1.7283      0.00000
     10       2.2430      0.00000
     11       2.2550      0.00000
     12       2.6572      0.00000
     13       2.6688      0.00000
     14       2.7112      0.00000
     15       2.8095      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
 -2.340  -4.032  -0.001  -0.005  -0.000
 -4.032  -6.860  -0.002  -0.011  -0.000
 -0.001  -0.002  -0.344   0.002   0.000
 -0.005  -0.011   0.002  -0.333   0.000
 -0.000  -0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.040   0.242   0.011
 -0.368   0.054  -0.006  -0.035  -0.002
  0.040  -0.006   0.001   0.004   0.000
  0.242  -0.035   0.004   0.023   0.001
  0.011  -0.002   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1467: real time      0.1468
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1126: real time      0.1127
    FORHAR:  cpu time      0.0158: real time      0.0158
    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      -2.70334    -2.30161    12.85809     0.11815     2.58080     0.70783
  Hartree     7.43255     7.49915    10.01239     0.01918     0.41888     0.11488
  E(xc)      -5.60996    -5.60412    -5.38393     0.00173     0.03780     0.01037
  Local     -13.84792   -14.19873   -27.43666    -0.10248    -2.23837    -0.61392
  n-local    -4.61172    -4.62612    -5.16904    -0.00426    -0.09320    -0.02557
  augment     0.23225     0.23160     0.20576    -0.00021    -0.00444    -0.00122
  Kinetic    19.06908    18.88644    11.99453    -0.05416    -1.18309    -0.32448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02930    -0.10367    -2.90912    -0.02203    -0.48163    -0.13210
  in kB      -0.04694    -0.16609    -4.66093    -0.03530    -0.77165    -0.21165
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.041      -0.093      -4.659      -0.015      -0.784      -0.215

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.794E+00 0.289E+01 0.173E+02   -.800E+00 -.292E+01 -.175E+02   0.155E+00 0.564E+00 0.338E+01   -.473E-06 -.224E-05 0.955E-06
   -.794E+00 -.289E+01 -.173E+02   0.800E+00 0.292E+01 0.175E+02   -.155E+00 -.564E+00 -.338E+01   0.483E-06 0.252E-05 0.684E-06
 -----------------------------------------------------------------------------------------------
   -.310E-07 -.341E-06 -.230E-05   0.000E+00 0.000E+00 0.000E+00   0.208E-07 -.208E-07 -.180E-06   0.998E-08 0.277E-06 0.164E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97970      4.92599      4.55659         0.149228      0.543961      3.259628
      5.02030      5.07401      5.44341        -0.149228     -0.543961     -3.259629
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435710 eV

  energy  without entropy=       -6.48435710  energy(sigma->0) =       -6.48435710
 d Force = 0.1276629E-05[-0.447E-03, 0.450E-03]  d Energy = 0.2794915E-06 0.997E-06
 d Force = 0.7767972E-05[ 0.241E-02,-0.239E-02]  d Ewald  = 0.7768983E-05-0.101E-08
 


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


    POTLOK:  cpu time      0.1547: 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  =        -6.484357  see above
  kinetic energy EKIN   =         0.025374
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.45 K)
  nose potential ES     =        -0.001138
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460076 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0728: real time      0.0728
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3402: real time      1.3425


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




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


    POTLOK:  cpu time      0.0761: real time      0.0761
    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      0.1367: real time      0.1368
    MIXING:  cpu time      0.1181: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      0.4471: real time      0.4472

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3777401E-06  (-0.2313323E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.10816E-04    rms(broyden)= 0.10702E-04
  rms(prec ) = 0.27670E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314012
  -Hartree energ DENC   =       -24.94399032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595997
  PAW double counting   =        15.51314512      -15.54897286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31732563
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435718 eV

  energy without entropy =       -6.48435718  energy(sigma->0) =       -6.48435718


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




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


    POTLOK:  cpu time      0.0551: real time      0.0551
    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      0.1712: real time      0.1713

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3903614E-06  (-0.4154259E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314012
  -Hartree energ DENC   =       -24.94405368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596913
  PAW double counting   =        15.51326291      -15.54909088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727160
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435757 eV

  energy without entropy =       -6.48435757  energy(sigma->0) =       -6.48435757


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4178     alpha+bet : -0.0552

 val. band max:       -9.6586357976   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2040434745   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4545923232
 Fermi energy:        -9.5845478454

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2040      0.00000
      3      -0.1827      0.00000
      4       0.8872      0.00000
      5       0.8889      0.00000
      6       1.3103      0.00000
      7       1.3559      0.00000
      8       1.3977      0.00000
      9       1.7229      0.00000
     10       2.2418      0.00000
     11       2.2548      0.00000
     12       2.6592      0.00000
     13       2.6644      0.00000
     14       2.7104      0.00000
     15       2.7977      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
 -2.340  -4.032  -0.001  -0.005  -0.000
 -4.032  -6.860  -0.002  -0.011  -0.001
 -0.001  -0.002  -0.343   0.002   0.000
 -0.005  -0.011   0.002  -0.333   0.001
 -0.000  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.044   0.241   0.012
 -0.368   0.054  -0.006  -0.035  -0.002
  0.044  -0.006   0.001   0.004   0.000
  0.241  -0.035   0.004   0.023   0.001
  0.012  -0.002   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1478: real time      0.1478
    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      0.1117
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1192: real time      0.1192
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.69644    -2.20992    12.75950     0.14309     2.83116     0.77648
  Hartree     7.43369     7.51435     9.99605     0.02323     0.45951     0.12603
  E(xc)      -5.60986    -5.60280    -5.38537     0.00210     0.04146     0.01137
  Local     -13.85393   -14.27880   -27.35057    -0.12411    -2.45552    -0.67346
  n-local    -4.61196    -4.62941    -5.16551    -0.00515    -0.10225    -0.02805
  augment     0.23224     0.23142     0.20594    -0.00025    -0.00486    -0.00133
  Kinetic    19.06596    18.84476    12.03935    -0.06558    -1.29786    -0.35595
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03056    -0.12065    -2.89088    -0.02667    -0.52835    -0.14491
  in kB      -0.04897    -0.19331    -4.63170    -0.04273    -0.84651    -0.23217
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.043      -0.120      -4.629      -0.023      -0.860      -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
 -----------------------------------------------------------------------------------------------
   0.874E+00 0.319E+01 0.173E+02   -.880E+00 -.321E+01 -.174E+02   0.170E+00 0.621E+00 0.337E+01   0.396E-07 -.151E-05 0.624E-05
   -.874E+00 -.319E+01 -.173E+02   0.880E+00 0.321E+01 0.174E+02   -.170E+00 -.621E+00 -.337E+01   0.298E-07 0.140E-05 -.576E-05
 -----------------------------------------------------------------------------------------------
   0.559E-08 0.789E-07 -.642E-06   0.000E+00 0.000E+00 0.000E+00   0.172E-07 0.290E-07 -.156E-07   0.693E-07 -.110E-06 0.478E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97766      4.91856      4.55800         0.164223      0.598636      3.249320
      5.02234      5.08144      5.44200        -0.164223     -0.598636     -3.249320
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435757 eV

  energy  without entropy=       -6.48435757  energy(sigma->0) =       -6.48435757
 d Force = 0.1186114E-05[-0.450E-03, 0.453E-03]  d Energy = 0.4682762E-06 0.718E-06
 d Force = 0.8497518E-05[ 0.243E-02,-0.241E-02]  d Ewald  = 0.8498632E-05-0.111E-08
 


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


    POTLOK:  cpu time      0.1549: real time      0.1549


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484358  see above
  kinetic energy EKIN   =         0.025572
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.75 K)
  nose potential ES     =        -0.001338
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 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      0.0725: real time      0.0726
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3651: real time      1.3670


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




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


    POTLOK:  cpu time      0.0757: real time      0.0757
    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      0.1271: real time      0.1271
    MIXING:  cpu time      0.1180: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time      0.4368: real time      0.4370

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2205118E-05  (-0.2132304E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.76249E-05    rms(broyden)= 0.74498E-05
  rms(prec ) = 0.20066E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313092
  -Hartree energ DENC   =       -24.94412335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597937
  PAW double counting   =        15.51477929      -15.55060753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720452
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435939 eV

  energy without entropy =       -6.48435939  energy(sigma->0) =       -6.48435939


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




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


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0665: real time      0.0669
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1717: real time      0.1722

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2583031E-06  (-0.9930048E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313092
  -Hartree energ DENC   =       -24.94408634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597336
  PAW double counting   =        15.51471648      -15.55054454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723596
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435965 eV

  energy without entropy =       -6.48435965  energy(sigma->0) =       -6.48435965


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4159     alpha+bet : -0.0552

 val. band max:       -9.6586179812   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045291921   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540887891
 Fermi energy:        -9.5844907955

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2045      0.00000
      3      -0.1812      0.00000
      4       0.8865      0.00000
      5       0.8911      0.00000
      6       1.3023      0.00000
      7       1.3656      0.00000
      8       1.4021      0.00000
      9       1.7275      0.00000
     10       2.2465      0.00000
     11       2.2556      0.00000
     12       2.6596      0.00000
     13       2.6641      0.00000
     14       2.7118      0.00000
     15       2.7910      0.00000
     16       2.8699      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.005  -0.000
 -4.032  -6.860  -0.002  -0.011  -0.001
 -0.001  -0.002  -0.343   0.002   0.000
 -0.005  -0.011   0.002  -0.333   0.001
 -0.000  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.049   0.241   0.013
 -0.368   0.054  -0.007  -0.035  -0.002
  0.049  -0.007   0.001   0.005   0.000
  0.241  -0.035   0.005   0.023   0.001
  0.013  -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      0.0095: real time      0.0095
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1118: real time      0.1127
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1201: real time      0.1201
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68888    -2.10938    12.65139     0.17043     3.07907     0.84445
  Hartree     7.43493     7.53100     9.97811     0.02766     0.49975     0.13706
  E(xc)      -5.60976    -5.60134    -5.38695     0.00250     0.04510     0.01237
  Local     -13.86052   -14.36658   -27.25615    -0.14782    -2.67053    -0.73241
  n-local    -4.61222    -4.63300    -5.16163    -0.00614    -0.11120    -0.03050
  augment     0.23223     0.23124     0.20614    -0.00029    -0.00529    -0.00145
  Kinetic    19.06249    18.79902    12.08847    -0.07811    -1.41150    -0.38711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03199    -0.13930    -2.87087    -0.03177    -0.57461    -0.15759
  in kB      -0.05125    -0.22318    -4.59964    -0.05090    -0.92063    -0.25249
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.046      -0.150      -4.596      -0.031      -0.936      -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
 -----------------------------------------------------------------------------------------------
   0.954E+00 0.348E+01 0.172E+02   -.960E+00 -.350E+01 -.173E+02   0.186E+00 0.678E+00 0.336E+01   0.773E-06 0.121E-05 0.118E-04
   -.954E+00 -.348E+01 -.172E+02   0.960E+00 0.350E+01 0.173E+02   -.186E+00 -.678E+00 -.336E+01   -.752E-06 -.132E-05 -.126E-04
 -----------------------------------------------------------------------------------------------
   -.327E-07 0.867E-07 0.105E-05   0.000E+00 0.000E+00 0.000E+00   -.340E-07 -.259E-08 0.104E-06   0.202E-07 -.110E-06 -.762E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97562      4.91111      4.55954         0.179224      0.653313      3.237932
      5.02438      5.08889      5.44046        -0.179224     -0.653313     -3.237931
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435965 eV

  energy  without entropy=       -6.48435965  energy(sigma->0) =       -6.48435965
 d Force = 0.1371270E-05[-0.454E-03, 0.456E-03]  d Energy = 0.2073060E-05-0.702E-06
 d Force = 0.9196988E-05[ 0.245E-02,-0.243E-02]  d Ewald  = 0.9198201E-05-0.121E-08
 


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


    POTLOK:  cpu time      0.1535: real time      0.1536


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484360  see above
  kinetic energy EKIN   =         0.025777
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.12 K)
  nose potential ES     =        -0.001543
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460076 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      0.0726: real time      0.0726
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3500: real time      1.3528


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




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


    POTLOK:  cpu time      0.0753: real time      0.0754
    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      0.1286: real time      0.1287
    MIXING:  cpu time      0.1173: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time      0.4375: real time      0.4377

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2441687E-05  (-0.2023590E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.72498E-05    rms(broyden)= 0.70630E-05
  rms(prec ) = 0.13525E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312105
  -Hartree energ DENC   =       -24.94403645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596494
  PAW double counting   =        15.51586097      -15.55168857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727020
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436183 eV

  energy without entropy =       -6.48436183  energy(sigma->0) =       -6.48436183


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




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


    POTLOK:  cpu time      0.0550: real time      0.0550
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0501: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1712: real time      0.1714

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2227405E-06  (-0.9849259E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312105
  -Hartree energ DENC   =       -24.94406359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596874
  PAW double counting   =        15.51588529      -15.55171308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724688
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436205 eV

  energy without entropy =       -6.48436205  energy(sigma->0) =       -6.48436205


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4066     alpha+bet : -0.0552

 val. band max:       -9.6586234388   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2050331281   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4535903108
 Fermi energy:        -9.5845007294

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2050      0.00000
      3      -0.1744      0.00000
      4       0.8862      0.00000
      5       0.8948      0.00000
      6       1.3155      0.00000
      7       1.3816      0.00000
      8       1.4064      0.00000
      9       1.7555      0.00000
     10       2.2417      0.00000
     11       2.2586      0.00000
     12       2.6616      0.00000
     13       2.6707      0.00000
     14       2.7118      0.00000
     15       2.8209      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
 -2.340  -4.032  -0.001  -0.005  -0.000
 -4.032  -6.860  -0.002  -0.010  -0.001
 -0.001  -0.002  -0.343   0.002   0.000
 -0.005  -0.010   0.002  -0.333   0.001
 -0.000  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.053   0.240   0.014
 -0.368   0.054  -0.008  -0.035  -0.002
  0.053  -0.008   0.001   0.005   0.000
  0.240  -0.035   0.005   0.023   0.001
  0.014  -0.002   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1431: real time      0.1431
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1105: real time      0.1105
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -2.68066    -2.00002    12.53380     0.20017     3.32418     0.91165
  Hartree     7.43630     7.54914     9.95863     0.03249     0.53953     0.14797
  E(xc)      -5.60963    -5.59975    -5.38865     0.00293     0.04869     0.01335
  Local     -13.86770   -14.46208   -27.15348    -0.17361    -2.88313    -0.79070
  n-local    -4.61251    -4.63692    -5.15742    -0.00721    -0.12005    -0.03293
  augment     0.23222     0.23105     0.20635    -0.00034    -0.00572    -0.00157
  Kinetic    19.05877    18.74933    12.14193    -0.09174    -1.52387    -0.41792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03348    -0.15950    -2.84910    -0.03731    -0.62037    -0.17014
  in kB      -0.05364    -0.25555    -4.56476    -0.05978    -0.99394    -0.27259
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.048      -0.182      -4.561      -0.040      -1.011      -0.277

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.103E+01 0.377E+01 0.172E+02   -.104E+01 -.379E+01 -.173E+02   0.201E+00 0.734E+00 0.335E+01   0.151E-06 0.500E-06 -.580E-05
   -.103E+01 -.377E+01 -.172E+02   0.104E+01 0.379E+01 0.173E+02   -.201E+00 -.734E+00 -.335E+01   -.220E-07 -.134E-06 0.612E-05
 -----------------------------------------------------------------------------------------------
   -.375E-08 -.286E-06 -.480E-06   0.000E+00 0.000E+00 0.000E+00   0.331E-07 -.820E-08 -.523E-07   0.129E-06 0.366E-06 0.320E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97358      4.90367      4.56123         0.194221      0.707988      3.225529
      5.02642      5.09633      5.43877        -0.194221     -0.707988     -3.225529
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436205 eV

  energy  without entropy=       -6.48436205  energy(sigma->0) =       -6.48436205
 d Force = 0.1931310E-05[-0.457E-03, 0.460E-03]  d Energy = 0.2406124E-05-0.475E-06
 d Force = 0.9862075E-05[ 0.247E-02,-0.245E-02]  d Ewald  = 0.9873238E-05-0.112E-07
 


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


    POTLOK:  cpu time      0.1527: real time      0.1530


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484362  see above
  kinetic energy EKIN   =         0.025985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.54 K)
  nose potential ES     =        -0.001749
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 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      0.0747: real time      0.0747
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3509: real time      1.3529


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




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


    POTLOK:  cpu time      0.0737: real time      0.0738
    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      0.1289: real time      0.1290
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4388: real time      0.4389

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6238180E-06  (-0.2890822E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.89961E-05    rms(broyden)= 0.88396E-05
  rms(prec ) = 0.32587E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85311056
  -Hartree energ DENC   =       -24.94409139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597401
  PAW double counting   =        15.51684306      -15.55267104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721408
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436245 eV

  energy without entropy =       -6.48436245  energy(sigma->0) =       -6.48436245


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




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


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1645: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4661042E-06  (-0.3244374E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85311056
  -Hartree energ DENC   =       -24.94410919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597645
  PAW double counting   =        15.51684637      -15.55267445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719909
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436292 eV

  energy without entropy =       -6.48436292  energy(sigma->0) =       -6.48436292


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4161     alpha+bet : -0.0552

 val. band max:       -9.6585995473   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059857184   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4526138289
 Fermi energy:        -9.5846478717

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2060      0.00000
      3      -0.1832      0.00000
      4       0.8870      0.00000
      5       0.8914      0.00000
      6       1.3204      0.00000
      7       1.3592      0.00000
      8       1.3901      0.00000
      9       1.7512      0.00000
     10       2.2213      0.00000
     11       2.2382      0.00000
     12       2.6608      0.00000
     13       2.6644      0.00000
     14       2.7093      0.00000
     15       2.8182      0.00000
     16       2.8403      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.005  -0.000
 -4.032  -6.860  -0.002  -0.010  -0.001
 -0.001  -0.002  -0.343   0.002   0.000
 -0.005  -0.010   0.002  -0.334   0.001
 -0.000  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.057   0.239   0.016
 -0.368   0.054  -0.008  -0.035  -0.002
  0.057  -0.008   0.001   0.005   0.000
  0.239  -0.035   0.005   0.023   0.001
  0.016  -0.002   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1455: real time      0.1455
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1118: real time      0.1118
    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      -2.67178    -1.88186    12.40676     0.23230     3.56616     0.97799
  Hartree     7.43777     7.56872     9.93756     0.03771     0.57881     0.15873
  E(xc)      -5.60951    -5.59804    -5.39050     0.00340     0.05223     0.01432
  Local     -13.87544   -14.56525   -27.04253    -0.20148    -3.09299    -0.84823
  n-local    -4.61282    -4.64115    -5.15286    -0.00837    -0.12879    -0.03533
  augment     0.23220     0.23086     0.20656    -0.00040    -0.00613    -0.00168
  Kinetic    19.05472    18.69561    12.19966    -0.10647    -1.63480    -0.44833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03513    -0.18138    -2.82561    -0.04331    -0.66552    -0.18252
  in kB      -0.05629    -0.29060    -4.52713    -0.06939    -1.06629    -0.29243
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.051      -0.217      -4.523      -0.049      -1.084      -0.297

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E+01 0.406E+01 0.171E+02   -.112E+01 -.409E+01 -.172E+02   0.217E+00 0.791E+00 0.333E+01   0.722E-06 0.452E-05 -.294E-05
   -.111E+01 -.406E+01 -.171E+02   0.112E+01 0.409E+01 0.172E+02   -.217E+00 -.791E+00 -.333E+01   -.476E-06 -.427E-05 0.180E-05
 -----------------------------------------------------------------------------------------------
   -.100E-06 0.156E-06 0.139E-05   0.000E+00 0.000E+00 0.000E+00   -.257E-07 0.540E-07 0.149E-06   0.247E-06 0.255E-06 -.114E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97154      4.89622      4.56306         0.209214      0.762675      3.212053
      5.02846      5.10378      5.43694        -0.209213     -0.762675     -3.212053
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436292 eV

  energy  without entropy=       -6.48436292  energy(sigma->0) =       -6.48436292
 d Force = 0.2593193E-05[-0.460E-03, 0.465E-03]  d Energy = 0.8671817E-06 0.173E-05
 d Force = 0.1048855E-04[ 0.249E-02,-0.247E-02]  d Ewald  = 0.1048995E-04-0.140E-08
 


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


    POTLOK:  cpu time      0.1558: real time      0.1559


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484363  see above
  kinetic energy EKIN   =         0.026193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.95 K)
  nose potential ES     =        -0.001952
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0740: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0091
     LOOP+:  cpu time      1.3525: real time      1.3544


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




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


    POTLOK:  cpu time      0.0749: real time      0.0750
    SETDIJ:  cpu time      0.0668: real time      0.0670
     EDDAV:  cpu time      0.0502: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1201: real time      0.1203
    MIXING:  cpu time      0.1225: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4346: real time      0.4354

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2649293E-05  (-0.4002556E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.10116E-04    rms(broyden)= 0.99711E-05
  rms(prec ) = 0.37144E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309948
  -Hartree energ DENC   =       -24.94409271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597537
  PAW double counting   =        15.51741553      -15.55324362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720559
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436510 eV

  energy without entropy =       -6.48436510  energy(sigma->0) =       -6.48436510


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




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


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0664: 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      0.1652: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4715479E-06  (-0.4289362E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309948
  -Hartree energ DENC   =       -24.94405460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596936
  PAW double counting   =        15.51739666      -15.55322458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723832
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436557 eV

  energy without entropy =       -6.48436557  energy(sigma->0) =       -6.48436557


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4195     alpha+bet : -0.0552

 val. band max:       -9.6586191615   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063084089   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523107526
 Fermi energy:        -9.5847063489

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2063      0.00000
      3      -0.1859      0.00000
      4       0.8869      0.00000
      5       0.8919      0.00000
      6       1.3246      0.00000
      7       1.3472      0.00000
      8       1.3842      0.00000
      9       1.7459      0.00000
     10       2.2156      0.00000
     11       2.2355      0.00000
     12       2.6554      0.00000
     13       2.6663      0.00000
     14       2.7101      0.00000
     15       2.8105      0.00000
     16       2.8337      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.005  -0.000
 -4.032  -6.860  -0.003  -0.010  -0.001
 -0.001  -0.003  -0.343   0.003   0.000
 -0.005  -0.010   0.003  -0.334   0.001
 -0.000  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.061   0.238   0.017
 -0.368   0.054  -0.009  -0.035  -0.002
  0.061  -0.009   0.001   0.006   0.000
  0.238  -0.035   0.006   0.022   0.002
  0.017  -0.002   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1394: real time      0.1394
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1124: real time      0.1127
    FORHAR:  cpu time      0.0159: real time      0.0160
    MIXING:  cpu time      0.1208: 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      -2.66225    -1.75497    12.27031     0.26681     3.80464     1.04336
  Hartree     7.43935     7.58976     9.91495     0.04331     0.61751     0.16934
  E(xc)      -5.60937    -5.59619    -5.39248     0.00391     0.05572     0.01528
  Local     -13.88377   -14.67606   -26.92339    -0.23141    -3.29983    -0.90493
  n-local    -4.61316    -4.64569    -5.14798    -0.00962    -0.13740    -0.03769
  augment     0.23218     0.23066     0.20678    -0.00046    -0.00654    -0.00179
  Kinetic    19.05039    18.63793    12.26169    -0.12229    -1.74412    -0.47829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03688    -0.20482    -2.80037    -0.04975    -0.71003    -0.19472
  in kB      -0.05909    -0.32816    -4.48669    -0.07970    -1.13759    -0.31198
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.054      -0.255      -4.482      -0.060      -1.157      -0.317

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

  length of vectors
    10.000000000 10.000000000 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 0.435E+01 0.170E+02   -.120E+01 -.438E+01 -.171E+02   0.233E+00 0.848E+00 0.332E+01   -.516E-06 0.134E-05 -.157E-04
   -.119E+01 -.435E+01 -.170E+02   0.120E+01 0.438E+01 0.171E+02   -.233E+00 -.848E+00 -.332E+01   0.348E-06 -.121E-05 0.169E-04
 -----------------------------------------------------------------------------------------------
   0.761E-07 -.868E-06 -.123E-05   0.000E+00 0.000E+00 0.000E+00   -.254E-08 -.293E-06 -.167E-06   -.169E-06 0.123E-06 0.122E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96950      4.88878      4.56503         0.224200      0.817380      3.197529
      5.03050      5.11122      5.43497        -0.224200     -0.817381     -3.197529
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436557 eV

  energy  without entropy=       -6.48436557  energy(sigma->0) =       -6.48436557
 d Force = 0.2850762E-05[-0.463E-03, 0.469E-03]  d Energy = 0.2654737E-05 0.196E-06
 d Force = 0.1107194E-04[ 0.251E-02,-0.249E-02]  d Ewald  = 0.1107343E-04-0.148E-08
 


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


    POTLOK:  cpu time      0.1560: 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  =        -6.484366  see above
  kinetic energy EKIN   =         0.026397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.32 K)
  nose potential ES     =        -0.002150
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 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      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3533: real time      1.3568


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




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


    POTLOK:  cpu time      0.0759: real time      0.0761
    SETDIJ:  cpu time      0.0661: 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      0.1217: real time      0.1217
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4355: real time      0.4358

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4925039E-05  (-0.5421482E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.56849E-05    rms(broyden)= 0.54377E-05
  rms(prec ) = 0.14395E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308788
  -Hartree energ DENC   =       -24.94403541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596813
  PAW double counting   =        15.51797017      -15.55379809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724913
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437003 eV

  energy without entropy =       -6.48437003  energy(sigma->0) =       -6.48437003


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




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


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0661: 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      0.1728: real time      0.1729

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2347998E-06  (-0.1296481E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308788
  -Hartree energ DENC   =       -24.94405947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597134
  PAW double counting   =        15.51797761      -15.55380563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722843
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437026 eV

  energy without entropy =       -6.48437026  energy(sigma->0) =       -6.48437026


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4154     alpha+bet : -0.0552

 val. band max:       -9.6586142131   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2057891642   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4528250489
 Fermi energy:        -9.5846456060

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2058      0.00000
      3      -0.1813      0.00000
      4       0.8870      0.00000
      5       0.8953      0.00000
      6       1.3330      0.00000
      7       1.3463      0.00000
      8       1.3891      0.00000
      9       1.7411      0.00000
     10       2.2252      0.00000
     11       2.2514      0.00000
     12       2.6529      0.00000
     13       2.6707      0.00000
     14       2.7141      0.00000
     15       2.8161      0.00000
     16       2.8431      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.005  -0.000
 -4.032  -6.860  -0.003  -0.010  -0.001
 -0.001  -0.003  -0.343   0.003   0.000
 -0.005  -0.010   0.003  -0.334   0.001
 -0.000  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.065   0.236   0.018
 -0.368   0.054  -0.009  -0.035  -0.003
  0.065  -0.009   0.002   0.006   0.000
  0.236  -0.035   0.006   0.022   0.002
  0.018  -0.003   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1429: real time      0.1429
    FORLOC:  cpu time      0.0097: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1232: real time      0.1232
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65206    -1.61941    12.12456     0.30366     4.03923     1.10766
  Hartree     7.44104     7.61223     9.89078     0.04929     0.65559     0.17978
  E(xc)      -5.60922    -5.59422    -5.39460     0.00445     0.05916     0.01622
  Local     -13.89267   -14.79443   -26.79611    -0.26337    -3.50330    -0.96070
  n-local    -4.61353    -4.65055    -5.14276    -0.01094    -0.14588    -0.04001
  augment     0.23216     0.23044     0.20703    -0.00052    -0.00695    -0.00191
  Kinetic    19.04576    18.57630    12.32797    -0.13918    -1.85166    -0.50777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03876    -0.22990    -2.77338    -0.05662    -0.75381    -0.20672
  in kB      -0.06210    -0.36833    -4.44345    -0.09072    -1.20774    -0.33121
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.057      -0.295      -4.437      -0.071      -1.229      -0.337

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.127E+01 0.464E+01 0.169E+02   -.128E+01 -.467E+01 -.170E+02   0.248E+00 0.905E+00 0.330E+01   0.487E-07 0.102E-05 -.191E-05
   -.127E+01 -.464E+01 -.169E+02   0.128E+01 0.467E+01 0.170E+02   -.248E+00 -.905E+00 -.330E+01   0.135E-06 -.135E-05 0.997E-06
 -----------------------------------------------------------------------------------------------
   -.847E-07 0.249E-06 0.932E-06   0.000E+00 0.000E+00 0.000E+00   -.260E-07 0.122E-07 0.459E-07   0.184E-06 -.324E-06 -.916E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96746      4.88135      4.56715         0.239178      0.872050      3.181974
      5.03254      5.11865      5.43285        -0.239178     -0.872050     -3.181974
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437026 eV

  energy  without entropy=       -6.48437026  energy(sigma->0) =       -6.48437026
 d Force = 0.2775425E-05[-0.467E-03, 0.473E-03]  d Energy = 0.4688291E-05-0.191E-05
 d Force = 0.1160732E-04[ 0.253E-02,-0.251E-02]  d Ewald  = 0.1159894E-04 0.838E-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  =        -6.484370  see above
  kinetic energy EKIN   =         0.026593
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.60 K)
  nose potential ES     =        -0.002339
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 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=-1.011
    WAVPRE:  cpu time      0.0772: real time      0.0772
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3623: real time      1.3645


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




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


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0512: real time      0.0512
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1284: real time      0.1284
    MIXING:  cpu time      0.1209: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4436: real time      0.4438

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1241064E-05  (-0.6877937E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.10201E-04    rms(broyden)= 0.10062E-04
  rms(prec ) = 0.26531E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307578
  -Hartree energ DENC   =       -24.94404305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597266
  PAW double counting   =        15.51812604      -15.55395413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723499
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437127 eV

  energy without entropy =       -6.48437127  energy(sigma->0) =       -6.48437127


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




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


    POTLOK:  cpu time      0.0564: real time      0.0565
    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
    --------------------------------------------
      LOOP:  cpu time      0.1661: real time      0.1662

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3615887E-06  (-0.5874455E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307578
  -Hartree energ DENC   =       -24.94398977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596382
  PAW double counting   =        15.51803591      -15.55386377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728003
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437163 eV

  energy without entropy =       -6.48437163  energy(sigma->0) =       -6.48437163


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4192     alpha+bet : -0.0552

 val. band max:       -9.6586400162   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2044348272   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542051891
 Fermi energy:        -9.5845578086

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2044      0.00000
      3      -0.1838      0.00000
      4       0.8867      0.00000
      5       0.8903      0.00000
      6       1.3147      0.00000
      7       1.3519      0.00000
      8       1.3930      0.00000
      9       1.7213      0.00000
     10       2.2384      0.00000
     11       2.2490      0.00000
     12       2.6540      0.00000
     13       2.6655      0.00000
     14       2.7103      0.00000
     15       2.8010      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
 -2.340  -4.032  -0.002  -0.005  -0.000
 -4.032  -6.860  -0.003  -0.010  -0.001
 -0.002  -0.003  -0.343   0.003   0.000
 -0.005  -0.010   0.003  -0.334   0.001
 -0.000  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.069   0.235   0.019
 -0.368   0.054  -0.010  -0.034  -0.003
  0.069  -0.010   0.002   0.006   0.001
  0.235  -0.034   0.006   0.022   0.002
  0.019  -0.003   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1475: real time      0.1476
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1109: real time      0.1109
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1220: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.64123    -1.47530    11.96961     0.34284     4.26955     1.17079
  Hartree     7.44284     7.63614     9.86509     0.05565     0.69297     0.19003
  E(xc)      -5.60905    -5.59212    -5.39684     0.00502     0.06253     0.01715
  Local     -13.90213   -14.92029   -26.66080    -0.29736    -3.70306    -1.01546
  n-local    -4.61391    -4.65571    -5.13721    -0.01236    -0.15419    -0.04229
  augment     0.23214     0.23020     0.20729    -0.00059    -0.00734    -0.00202
  Kinetic    19.04084    18.51077    12.39844    -0.15714    -1.95724    -0.53671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04075    -0.25657    -2.74467    -0.06393    -0.79679    -0.21851
  in kB      -0.06529    -0.41106    -4.39744    -0.10242    -1.27660    -0.35008
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.060      -0.338      -4.391      -0.082      -1.299      -0.356

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.135E+01 0.493E+01 0.168E+02   -.136E+01 -.497E+01 -.170E+02   0.264E+00 0.961E+00 0.328E+01   -.648E-06 -.419E-05 -.705E-06
   -.135E+01 -.493E+01 -.168E+02   0.136E+01 0.497E+01 0.170E+02   -.264E+00 -.961E+00 -.328E+01   0.106E-05 0.490E-05 0.103E-05
 -----------------------------------------------------------------------------------------------
   -.272E-06 -.506E-06 -.426E-06   0.000E+00 0.000E+00 0.000E+00   -.708E-07 -.118E-06 -.554E-07   0.408E-06 0.711E-06 0.324E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96543      4.87392      4.56941         0.254134      0.926647      3.165344
      5.03457      5.12608      5.43059        -0.254134     -0.926647     -3.165344
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437163 eV

  energy  without entropy=       -6.48437163  energy(sigma->0) =       -6.48437163
 d Force = 0.2588862E-05[-0.471E-03, 0.476E-03]  d Energy = 0.1367853E-05 0.122E-05
 d Force = 0.1209013E-04[ 0.255E-02,-0.252E-02]  d Ewald  = 0.1210162E-04-0.115E-07
 


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


    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  =        -6.484372  see above
  kinetic energy EKIN   =         0.026778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.75 K)
  nose potential ES     =        -0.002516
  nose kinetic   EPS    =         0.000034
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0764: real time      0.0764
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3629: real time      1.3650


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




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


    POTLOK:  cpu time      0.0755: real time      0.0756
    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      0.1158: real time      0.1158
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.4255: real time      0.4256

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2449833E-05  (-0.7107749E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.17532E-04    rms(broyden)= 0.17447E-04
  rms(prec ) = 0.58369E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306327
  -Hartree energ DENC   =       -24.94393008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596088
  PAW double counting   =        15.51785175      -15.55367950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31732155
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436882 eV

  energy without entropy =       -6.48436882  energy(sigma->0) =       -6.48436882


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




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


    POTLOK:  cpu time      0.0561: real time      0.0563
    SETDIJ:  cpu time      0.0666: real time      0.0668
     EDDAV:  cpu time      0.0429: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1209: real time      0.1209
    MIXING:  cpu time      0.1192: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4057: real time      0.4066

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1043424E-05  (-0.1245077E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.12057E-04    rms(broyden)= 0.12050E-04
  rms(prec ) = 0.50020E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0538
  1.0538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306327
  -Hartree energ DENC   =       -24.94402545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597396
  PAW double counting   =        15.51798498      -15.55381310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723995
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436986 eV

  energy without entropy =       -6.48436986  energy(sigma->0) =       -6.48436986


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1254: real time      0.1255
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4105: real time      0.4107

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1798202E-05  (-0.9439809E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.85631E-05    rms(broyden)= 0.85625E-05
  rms(prec ) = 0.37788E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2858
  1.0349  3.5368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306327
  -Hartree energ DENC   =       -24.94403813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597350
  PAW double counting   =        15.51795820      -15.55378634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722859
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437166 eV

  energy without entropy =       -6.48437166  energy(sigma->0) =       -6.48437166


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0574
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0502: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1325: real time      0.1325
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4252: real time      0.4254

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3740399E-05  (-0.1281339E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.57833E-05    rms(broyden)= 0.57831E-05
  rms(prec ) = 0.76590E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1322
  6.1506  1.0367  2.2092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306327
  -Hartree energ DENC   =       -24.94405838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597112
  PAW double counting   =        15.51790204      -15.55373012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720976
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437540 eV

  energy without entropy =       -6.48437540  energy(sigma->0) =       -6.48437540


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    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
    --------------------------------------------
      LOOP:  cpu time      0.1715: real time      0.1716

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1630821E-06  (-0.6538450E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306327
  -Hartree energ DENC   =       -24.94405743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597070
  PAW double counting   =        15.51793391      -15.55376197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721047
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437556 eV

  energy without entropy =       -6.48437556  energy(sigma->0) =       -6.48437556


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4090     alpha+bet : -0.0552

 val. band max:       -9.6586052328   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2054374351   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4531677976
 Fermi energy:        -9.5845609440

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2054      0.00000
      3      -0.1759      0.00000
      4       0.8896      0.00000
      5       0.8932      0.00000
      6       1.3338      0.00000
      7       1.3582      0.00000
      8       1.4017      0.00000
      9       1.7472      0.00000
     10       2.2454      0.00000
     11       2.2543      0.00000
     12       2.6587      0.00000
     13       2.6676      0.00000
     14       2.7146      0.00000
     15       2.8307      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
 -2.340  -4.032  -0.002  -0.005  -0.000
 -4.032  -6.860  -0.003  -0.010  -0.001
 -0.002  -0.003  -0.343   0.003   0.000
 -0.005  -0.010   0.003  -0.334   0.001
 -0.000  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.073   0.234   0.020
 -0.368   0.054  -0.011  -0.034  -0.003
  0.073  -0.011   0.002   0.007   0.001
  0.234  -0.034   0.007   0.022   0.002
  0.020  -0.003   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1433: real time      0.1433
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0158: real time      0.0158
    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      -2.62977    -1.32278    11.80561     0.38431     4.49517     1.23263
  Hartree     7.44474     7.66141     9.83790     0.06238     0.72959     0.20006
  E(xc)      -5.60890    -5.58991    -5.39923     0.00563     0.06584     0.01805
  Local     -13.91212   -15.05346   -26.51758    -0.33332    -3.89875    -1.06909
  n-local    -4.61432    -4.66116    -5.13133    -0.01386    -0.16234    -0.04453
  augment     0.23213     0.22994     0.20757    -0.00066    -0.00774    -0.00212
  Kinetic    19.03562    18.44142    12.47297    -0.17615    -2.06068    -0.56506
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04288    -0.28480    -2.71434    -0.07166    -0.83890    -0.23005
  in kB      -0.06870    -0.45630    -4.34886    -0.11481    -1.34407    -0.36857
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.063      -0.383      -4.341      -0.095      -1.368      -0.375

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.143E+01 0.522E+01 0.167E+02   -.144E+01 -.526E+01 -.169E+02   0.279E+00 0.102E+01 0.326E+01   0.545E-07 0.290E-06 0.140E-05
   -.143E+01 -.522E+01 -.167E+02   0.144E+01 0.526E+01 0.169E+02   -.279E+00 -.102E+01 -.326E+01   -.819E-07 -.298E-06 -.106E-05
 -----------------------------------------------------------------------------------------------
   0.544E-07 0.918E-07 -.280E-06   0.000E+00 0.000E+00 0.000E+00   0.240E-07 0.463E-07 -.541E-07   -.274E-07 -.810E-08 0.337E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96340      4.86651      4.57182         0.269059      0.981151      3.147607
      5.03660      5.13349      5.42818        -0.269059     -0.981150     -3.147607
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437556 eV

  energy  without entropy=       -6.48437556  energy(sigma->0) =       -6.48437556
 d Force = 0.2085944E-05[-0.475E-03, 0.479E-03]  d Energy = 0.3933685E-05-0.185E-05
 d Force = 0.1251618E-04[ 0.257E-02,-0.254E-02]  d Ewald  = 0.1251787E-04-0.169E-08
 


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


    POTLOK:  cpu time      0.1538: real time      0.1543


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484376  see above
  kinetic energy EKIN   =         0.026948
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.72 K)
  nose potential ES     =        -0.002678
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 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      0.0755: real time      0.0755
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      2.5848: real time      2.5884


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




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


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1225: real time      0.1225
    MIXING:  cpu time      0.1222: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4371: real time      0.4373

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5180151E-05  (-0.4560895E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.16714E-04    rms(broyden)= 0.16649E-04
  rms(prec ) = 0.64499E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85305037
  -Hartree energ DENC   =       -24.94419074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599138
  PAW double counting   =        15.51758941      -15.55341773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707933
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437022 eV

  energy without entropy =       -6.48437022  energy(sigma->0) =       -6.48437022


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




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


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1282: real time      0.1282
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4144: real time      0.4145

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1070231E-05  (-0.1129784E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.12807E-04    rms(broyden)= 0.12803E-04
  rms(prec ) = 0.56232E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3247
  1.3247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85305037
  -Hartree energ DENC   =       -24.94412736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598126
  PAW double counting   =        15.51751646      -15.55334455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713390
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437129 eV

  energy without entropy =       -6.48437129  energy(sigma->0) =       -6.48437129


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0575
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1214: real time      0.1215
    MIXING:  cpu time      0.1231: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4172: real time      0.4174

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3155266E-05  (-0.3329440E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.72211E-05    rms(broyden)= 0.72207E-05
  rms(prec ) = 0.31639E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6217
  1.0750  6.1683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85305037
  -Hartree energ DENC   =       -24.94407230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597289
  PAW double counting   =        15.51755670      -15.55338462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718391
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437445 eV

  energy without entropy =       -6.48437445  energy(sigma->0) =       -6.48437445


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1194: real time      0.1194
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4129: real time      0.4130

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2464925E-05  (-0.1322516E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.31000E-05    rms(broyden)= 0.30999E-05
  rms(prec ) = 0.50311E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7919
  8.2206  1.0018  2.1535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85305037
  -Hartree energ DENC   =       -24.94402551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596721
  PAW double counting   =        15.51759303      -15.55342094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722751
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437691 eV

  energy without entropy =       -6.48437691  energy(sigma->0) =       -6.48437691


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0659: real time      0.0659
     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      0.1721

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1138573E-06  (-0.1782823E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85305037
  -Hartree energ DENC   =       -24.94404753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597030
  PAW double counting   =        15.51756825      -15.55339635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720850
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437702 eV

  energy without entropy =       -6.48437702  energy(sigma->0) =       -6.48437702


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4100     alpha+bet : -0.0552

 val. band max:       -9.6586042517   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055611750   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4530430766
 Fermi energy:        -9.5845227327

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2056      0.00000
      3      -0.1767      0.00000
      4       0.8890      0.00000
      5       0.8936      0.00000
      6       1.3306      0.00000
      7       1.3591      0.00000
      8       1.4017      0.00000
      9       1.7425      0.00000
     10       2.2425      0.00000
     11       2.2567      0.00000
     12       2.6565      0.00000
     13       2.6678      0.00000
     14       2.7137      0.00000
     15       2.8267      0.00000
     16       2.8622      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.005  -0.000
 -4.032  -6.860  -0.003  -0.010  -0.001
 -0.002  -0.003  -0.343   0.003   0.000
 -0.005  -0.010   0.003  -0.334   0.001
 -0.000  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.077   0.232   0.021
 -0.368   0.054  -0.011  -0.034  -0.003
  0.077  -0.011   0.002   0.007   0.001
  0.232  -0.034   0.007   0.021   0.002
  0.021  -0.003   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1377: real time      0.1377
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1109: real time      0.1110
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -2.61769    -1.16201    11.63275     0.42802     4.71570     1.29307
  Hartree     7.44674     7.68806     9.80924     0.06948     0.76538     0.20987
  E(xc)      -5.60872    -5.58758    -5.40174     0.00627     0.06907     0.01894
  Local     -13.92267   -15.19385   -26.36663    -0.37123    -4.09001    -1.12151
  n-local    -4.61474    -4.66691    -5.12514    -0.01543    -0.17031    -0.04671
  augment     0.23211     0.22964     0.20786    -0.00074    -0.00812    -0.00222
  Kinetic    19.03013    18.36833    12.55155    -0.19618    -2.16177    -0.59276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04511    -0.31456    -2.68236    -0.07982    -0.88005    -0.24132
  in kB      -0.07227    -0.50398    -4.29762    -0.12788    -1.41000    -0.38663
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.067      -0.431      -4.289      -0.108      -1.435      -0.393

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

  length of vectors
    10.000000000 10.000000000 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 0.551E+01 0.166E+02   -.152E+01 -.555E+01 -.168E+02   0.295E+00 0.107E+01 0.325E+01   0.166E-06 0.474E-06 0.906E-06
   -.151E+01 -.551E+01 -.166E+02   0.152E+01 0.555E+01 0.168E+02   -.295E+00 -.107E+01 -.325E+01   -.114E-06 -.339E-06 -.719E-06
 -----------------------------------------------------------------------------------------------
   -.113E-06 -.189E-06 -.151E-06   0.000E+00 0.000E+00 0.000E+00   -.392E-07 -.548E-07 -.727E-08   0.520E-07 0.135E-06 0.187E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96137      4.85913      4.57437         0.283930      1.035482      3.128809
      5.03863      5.14087      5.42563        -0.283930     -1.035482     -3.128809
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437702 eV

  energy  without entropy=       -6.48437702  energy(sigma->0) =       -6.48437702
 d Force = 0.1494128E-05[-0.478E-03, 0.481E-03]  d Energy = 0.1461046E-05 0.331E-07
 d Force = 0.1288111E-04[ 0.258E-02,-0.256E-02]  d Ewald  = 0.1289269E-04-0.116E-07
 


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


    POTLOK:  cpu time      0.1527: real time      0.1528


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484377  see above
  kinetic energy EKIN   =         0.027100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.48 K)
  nose potential ES     =        -0.002821
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0758: real time      0.0758
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      2.5957: real time      2.5983


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




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


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0501: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1227: real time      0.1228
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4348: real time      0.4349

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2061131E-06  (-0.8288525E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.59376E-05    rms(broyden)= 0.56824E-05
  rms(prec ) = 0.19058E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85303719
  -Hartree energ DENC   =       -24.94399415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596673
  PAW double counting   =        15.51692369      -15.55275181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724478
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437670 eV

  energy without entropy =       -6.48437670  energy(sigma->0) =       -6.48437670


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




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


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0500: real time      0.0501
       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) :-0.2578054E-06  (-0.9045067E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85303719
  -Hartree energ DENC   =       -24.94399207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596575
  PAW double counting   =        15.51692035      -15.55274843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724619
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437696 eV

  energy without entropy =       -6.48437696  energy(sigma->0) =       -6.48437696


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4178     alpha+bet : -0.0552

 val. band max:       -9.6586230969   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2047689253   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4538541716
 Fermi energy:        -9.5845320534

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2048      0.00000
      3      -0.1826      0.00000
      4       0.8874      0.00000
      5       0.8908      0.00000
      6       1.3158      0.00000
      7       1.3547      0.00000
      8       1.3945      0.00000
      9       1.7263      0.00000
     10       2.2385      0.00000
     11       2.2484      0.00000
     12       2.6547      0.00000
     13       2.6656      0.00000
     14       2.7099      0.00000
     15       2.8024      0.00000
     16       2.8638      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.005  -0.000
 -4.032  -6.860  -0.004  -0.010  -0.001
 -0.002  -0.004  -0.343   0.003   0.000
 -0.005  -0.010   0.003  -0.334   0.001
 -0.000  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.081   0.231   0.022
 -0.368   0.054  -0.012  -0.034  -0.003
  0.081  -0.012   0.003   0.007   0.001
  0.231  -0.034   0.007   0.021   0.002
  0.022  -0.003   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1405: real time      0.1406
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -2.60501    -0.99319    11.45124     0.47392     4.93070     1.35200
  Hartree     7.44885     7.71606     9.77915     0.07693     0.80028     0.21944
  E(xc)      -5.60853    -5.58512    -5.40437     0.00694     0.07222     0.01980
  Local     -13.93375   -15.34126   -26.20814    -0.41104    -4.27649    -1.17262
  n-local    -4.61520    -4.67296    -5.11864    -0.01709    -0.17807    -0.04884
  augment     0.23209     0.22934     0.20816    -0.00082    -0.00848    -0.00232
  Kinetic    19.02437    18.29159    12.63409    -0.21721    -2.26032    -0.61977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04743    -0.34581    -2.64876    -0.08838    -0.92017    -0.25231
  in kB      -0.07600    -0.55404    -4.24378    -0.14159    -1.47427    -0.40424
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.071      -0.482      -4.234      -0.122      -1.501      -0.411

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+01 0.580E+01 0.165E+02   -.160E+01 -.584E+01 -.167E+02   0.310E+00 0.113E+01 0.322E+01   -.699E-06 -.339E-05 0.487E-06
   -.159E+01 -.580E+01 -.165E+02   0.160E+01 0.584E+01 0.167E+02   -.310E+00 -.113E+01 -.322E+01   0.322E-06 0.331E-05 -.111E-05
 -----------------------------------------------------------------------------------------------
   0.839E-07 0.420E-06 0.617E-06   0.000E+00 0.000E+00 0.000E+00   0.163E-09 0.135E-06 0.638E-07   -.377E-06 -.809E-07 -.627E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95935      4.85176      4.57707         0.298743      1.089588      3.108973
      5.04065      5.14824      5.42293        -0.298743     -1.089587     -3.108973
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437696 eV

  energy  without entropy=       -6.48437696  energy(sigma->0) =       -6.48437696
 d Force = 0.1383255E-05[-0.480E-03, 0.483E-03]  d Energy =-0.6216504E-07 0.145E-05
 d Force = 0.1318129E-04[ 0.259E-02,-0.257E-02]  d Ewald  = 0.1318307E-04-0.178E-08
 


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


    POTLOK:  cpu time      0.1548: 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  =        -6.484377  see above
  kinetic energy EKIN   =         0.027230
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.99 K)
  nose potential ES     =        -0.002944
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460076 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
    WAVPRE:  cpu time      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3461: real time      1.3482


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0742
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1162: real time      0.1163
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4269: real time      0.4270

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4740918E-06  (-0.8395780E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.10097E-04    rms(broyden)= 0.99156E-05
  rms(prec ) = 0.37189E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85302377
  -Hartree energ DENC   =       -24.94396268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596679
  PAW double counting   =        15.51619266      -15.55202074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726246
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437623 eV

  energy without entropy =       -6.48437623  energy(sigma->0) =       -6.48437623


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1647: real time      0.1648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6040486E-06  (-0.3589353E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85302377
  -Hartree energ DENC   =       -24.94399741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597078
  PAW double counting   =        15.51620721      -15.55203539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723223
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437683 eV

  energy without entropy =       -6.48437683  energy(sigma->0) =       -6.48437683


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4217     alpha+bet : -0.0552

 val. band max:       -9.6586161169   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2041425492   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4544735677
 Fermi energy:        -9.5845467587

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2041      0.00000
      3      -0.1860      0.00000
      4       0.8862      0.00000
      5       0.8896      0.00000
      6       1.3094      0.00000
      7       1.3512      0.00000
      8       1.3894      0.00000
      9       1.7201      0.00000
     10       2.2350      0.00000
     11       2.2434      0.00000
     12       2.6545      0.00000
     13       2.6651      0.00000
     14       2.7077      0.00000
     15       2.7936      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
 -2.340  -4.032  -0.002  -0.005  -0.001
 -4.032  -6.860  -0.004  -0.010  -0.001
 -0.002  -0.004  -0.342   0.004   0.000
 -0.005  -0.010   0.004  -0.334   0.001
 -0.001  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.085   0.229   0.023
 -0.368   0.054  -0.012  -0.034  -0.003
  0.085  -0.012   0.003   0.008   0.001
  0.229  -0.034   0.008   0.021   0.002
  0.023  -0.003   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1448: real time      0.1448
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1198: 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      -2.59174    -0.81657    11.26134     0.52193     5.13977     1.40930
  Hartree     7.45105     7.74534     9.74767     0.08472     0.83421     0.22874
  E(xc)      -5.60834    -5.58256    -5.40713     0.00764     0.07528     0.02064
  Local     -13.94534   -15.49549   -26.04231    -0.45269    -4.45782    -1.22232
  n-local    -4.61567    -4.67928    -5.11184    -0.01882    -0.18562    -0.05091
  augment     0.23207     0.22902     0.20847    -0.00090    -0.00884    -0.00241
  Kinetic    19.01834    18.21130    12.72044    -0.23922    -2.35616    -0.64604
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04988    -0.37850    -2.61362    -0.09733    -0.95918    -0.26300
  in kB      -0.07992    -0.60643    -4.18748    -0.15594    -1.53677    -0.42137
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.075      -0.535      -4.177      -0.136      -1.564      -0.429

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.167E+01 0.608E+01 0.164E+02   -.168E+01 -.613E+01 -.165E+02   0.325E+00 0.119E+01 0.320E+01   -.481E-07 -.356E-05 0.125E-04
   -.167E+01 -.608E+01 -.164E+02   0.168E+01 0.613E+01 0.165E+02   -.325E+00 -.119E+01 -.320E+01   0.470E-06 0.350E-05 -.123E-04
 -----------------------------------------------------------------------------------------------
   0.328E-06 -.621E-06 -.221E-06   0.000E+00 0.000E+00 0.000E+00   0.109E-06 -.297E-06 -.300E-07   0.422E-06 -.524E-07 0.123E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95735      4.84443      4.57991         0.313498      1.143418      3.088106
      5.04265      5.15557      5.42009        -0.313498     -1.143419     -3.088106
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437683 eV

  energy  without entropy=       -6.48437683  energy(sigma->0) =       -6.48437683
 d Force = 0.1919718E-05[-0.482E-03, 0.485E-03]  d Energy =-0.1278486E-06 0.205E-05
 d Force = 0.1341373E-04[ 0.261E-02,-0.258E-02]  d Ewald  = 0.1341554E-04-0.181E-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  =        -6.484377  see above
  kinetic energy EKIN   =         0.027338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.24 K)
  nose potential ES     =        -0.003044
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460074 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0816: real time      0.0818
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3458: real time      1.3477


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0829
    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      0.1235: real time      0.1235
    MIXING:  cpu time      0.1197: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4353: real time      0.4354

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4956381E-05  (-0.7526814E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.77794E-05    rms(broyden)= 0.75772E-05
  rms(prec ) = 0.21852E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301020
  -Hartree energ DENC   =       -24.94404992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597519
  PAW double counting   =        15.51510570      -15.55093397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717480
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438119 eV

  energy without entropy =       -6.48438119  energy(sigma->0) =       -6.48438119


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1780: real time      0.1781

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2612720E-06  (-0.6541896E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301020
  -Hartree energ DENC   =       -24.94404503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597390
  PAW double counting   =        15.51514108      -15.55096931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717871
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438145 eV

  energy without entropy =       -6.48438145  energy(sigma->0) =       -6.48438145


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4148     alpha+bet : -0.0552

 val. band max:       -9.6585893549   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2047921719   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4537971830
 Fermi energy:        -9.5844821390

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2048      0.00000
      3      -0.1798      0.00000
      4       0.8885      0.00000
      5       0.8938      0.00000
      6       1.3171      0.00000
      7       1.3628      0.00000
      8       1.3936      0.00000
      9       1.7288      0.00000
     10       2.2431      0.00000
     11       2.2475      0.00000
     12       2.6567      0.00000
     13       2.6650      0.00000
     14       2.7145      0.00000
     15       2.8074      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
 -2.340  -4.032  -0.002  -0.005  -0.001
 -4.032  -6.860  -0.004  -0.010  -0.001
 -0.002  -0.004  -0.342   0.004   0.000
 -0.005  -0.010   0.004  -0.334   0.001
 -0.001  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.089   0.228   0.024
 -0.368   0.054  -0.013  -0.033  -0.004
  0.089  -0.013   0.003   0.008   0.001
  0.228  -0.033   0.008   0.021   0.002
  0.024  -0.004   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1437: real time      0.1437
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1124: real time      0.1125
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1190: real time      0.1190
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.57790    -0.63241    11.06332     0.57200     5.34251     1.46486
  Hartree     7.45334     7.77587     9.71483     0.09285     0.86712     0.23776
  E(xc)      -5.60815    -5.57989    -5.41001     0.00838     0.07825     0.02146
  Local     -13.95741   -15.65631   -25.86938    -0.49611    -4.63366    -1.27052
  n-local    -4.61616    -4.68587    -5.10474    -0.02063    -0.19294    -0.05291
  augment     0.23206     0.22872     0.20879    -0.00098    -0.00918    -0.00251
  Kinetic    19.01203    18.12755    12.81045    -0.26218    -2.44912    -0.67151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05245    -0.41259    -2.57700    -0.10668    -0.99702    -0.27337
  in kB      -0.08404    -0.66105    -4.12881    -0.17091    -1.59740    -0.43799
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.079      -0.590      -4.117      -0.152      -1.626      -0.446

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.175E+01 0.637E+01 0.163E+02   -.176E+01 -.641E+01 -.164E+02   0.340E+00 0.124E+01 0.318E+01   -.971E-07 -.140E-05 0.103E-04
   -.175E+01 -.637E+01 -.163E+02   0.176E+01 0.641E+01 0.164E+02   -.340E+00 -.124E+01 -.318E+01   -.119E-06 0.102E-05 -.107E-04
 -----------------------------------------------------------------------------------------------
   0.140E-06 0.471E-06 0.392E-06   0.000E+00 0.000E+00 0.000E+00   0.282E-07 0.857E-07 0.788E-08   -.216E-06 -.375E-06 -.347E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95535      4.83714      4.58289         0.328184      1.196957      3.066192
      5.04465      5.16286      5.41711        -0.328184     -1.196957     -3.066192
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438145 eV

  energy  without entropy=       -6.48438145  energy(sigma->0) =       -6.48438145
 d Force = 0.2861742E-05[-0.482E-03, 0.488E-03]  d Energy = 0.4613604E-05-0.175E-05
 d Force = 0.1357592E-04[ 0.262E-02,-0.259E-02]  d Ewald  = 0.1357775E-04-0.183E-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  =        -6.484381  see above
  kinetic energy EKIN   =         0.027421
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.20 K)
  nose potential ES     =        -0.003120
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460076 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
    WAVPRE:  cpu time      0.0723: real time      0.0723
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3648: real time      1.3667


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0749
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1212
    MIXING:  cpu time      0.1172: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      0.4221: real time      0.4223

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4919630E-05  (-0.6895932E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.63619E-05    rms(broyden)= 0.61263E-05
  rms(prec ) = 0.96517E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299653
  -Hartree energ DENC   =       -24.94405850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597208
  PAW double counting   =        15.51421184      -15.55003987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31715460
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438611 eV

  energy without entropy =       -6.48438611  energy(sigma->0) =       -6.48438611


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0574: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1783: real time      0.1784

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9847582E-07  (-0.8088499E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299653
  -Hartree energ DENC   =       -24.94405454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597164
  PAW double counting   =        15.51417863      -15.55000671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31715819
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438620 eV

  energy without entropy =       -6.48438620  energy(sigma->0) =       -6.48438620


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4079     alpha+bet : -0.0552

 val. band max:       -9.6585790939   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061893609   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523897330
 Fermi energy:        -9.5845504629

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2062      0.00000
      3      -0.1750      0.00000
      4       0.8898      0.00000
      5       0.8987      0.00000
      6       1.3349      0.00000
      7       1.3634      0.00000
      8       1.3982      0.00000
      9       1.7463      0.00000
     10       2.2375      0.00000
     11       2.2562      0.00000
     12       2.6551      0.00000
     13       2.6679      0.00000
     14       2.7220      0.00000
     15       2.8321      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
 -2.340  -4.032  -0.002  -0.005  -0.001
 -4.032  -6.860  -0.004  -0.010  -0.001
 -0.002  -0.004  -0.342   0.004   0.000
 -0.005  -0.010   0.004  -0.335   0.001
 -0.001  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.093   0.226   0.025
 -0.368   0.054  -0.014  -0.033  -0.004
  0.093  -0.014   0.003   0.008   0.001
  0.226  -0.033   0.008   0.020   0.002
  0.025  -0.004   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1415: real time      0.1415
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1109: real time      0.1109
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1308: real time      0.1308
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.56352    -0.44099    10.85751     0.62404     5.53852     1.51859
  Hartree     7.45572     7.80760     9.68072     0.10130     0.89893     0.24648
  E(xc)      -5.60793    -5.57711    -5.41300     0.00914     0.08112     0.02224
  Local     -13.96997   -15.82345   -25.68966    -0.54125    -4.80366    -1.31711
  n-local    -4.61668    -4.69272    -5.09737    -0.02251    -0.20002    -0.05485
  augment     0.23204     0.22842     0.20913    -0.00106    -0.00952    -0.00260
  Kinetic    19.00549    18.04053    12.90398    -0.28603    -2.53897    -0.69614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05510    -0.44797    -2.53895    -0.11638    -1.03359    -0.28340
  in kB      -0.08828    -0.71773    -4.06785    -0.18647    -1.65600    -0.45405
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.083      -0.648      -4.055      -0.167      -1.686      -0.462

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+01 0.665E+01 0.162E+02   -.184E+01 -.670E+01 -.163E+02   0.356E+00 0.130E+01 0.316E+01   0.176E-06 0.687E-06 -.814E-06
   -.182E+01 -.665E+01 -.162E+02   0.184E+01 0.670E+01 0.163E+02   -.356E+00 -.130E+01 -.316E+01   0.250E-06 -.232E-06 0.174E-05
 -----------------------------------------------------------------------------------------------
   -.291E-06 -.626E-06 -.952E-06   0.000E+00 0.000E+00 0.000E+00   -.479E-07 -.224E-07 -.790E-08   0.426E-06 0.455E-06 0.924E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95336      4.82989      4.58601         0.342802      1.250208      3.043269
      5.04664      5.17011      5.41399        -0.342802     -1.250208     -3.043269
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438620 eV

  energy  without entropy=       -6.48438620  energy(sigma->0) =       -6.48438620
 d Force = 0.3646269E-05[-0.483E-03, 0.490E-03]  d Energy = 0.4756834E-05-0.111E-05
 d Force = 0.1366599E-04[ 0.262E-02,-0.259E-02]  d Ewald  = 0.1366783E-04-0.183E-08
 


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


    POTLOK:  cpu time      0.1628: real time      0.1628


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484386  see above
  kinetic energy EKIN   =         0.027478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.86 K)
  nose potential ES     =        -0.003170
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0722: real time      0.0722
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3582: real time      1.3600


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0771
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0501: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1240: real time      0.1240
    MIXING:  cpu time      0.1171: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      0.4342: real time      0.4344

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1602923E-05  (-0.8073611E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.10160E-04    rms(broyden)= 0.99961E-05
  rms(prec ) = 0.33594E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85298284
  -Hartree energ DENC   =       -24.94407918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597470
  PAW double counting   =        15.51307565      -15.54890378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712438
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438771 eV

  energy without entropy =       -6.48438771  energy(sigma->0) =       -6.48438771


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1638: real time      0.1639

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3995252E-06  (-0.7472501E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85298284
  -Hartree energ DENC   =       -24.94405480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597123
  PAW double counting   =        15.51303406      -15.54886214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714573
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438811 eV

  energy without entropy =       -6.48438811  energy(sigma->0) =       -6.48438811


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4144     alpha+bet : -0.0552

 val. band max:       -9.6585728658   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2070504174   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515224484
 Fermi energy:        -9.5846255669

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2071      0.00000
      3      -0.1815      0.00000
      4       0.8886      0.00000
      5       0.8976      0.00000
      6       1.3263      0.00000
      7       1.3556      0.00000
      8       1.3928      0.00000
      9       1.7444      0.00000
     10       2.2281      0.00000
     11       2.2405      0.00000
     12       2.6523      0.00000
     13       2.6670      0.00000
     14       2.7189      0.00000
     15       2.8196      0.00000
     16       2.8396      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.005  -0.001
 -4.032  -6.860  -0.004  -0.010  -0.001
 -0.002  -0.004  -0.342   0.004   0.000
 -0.005  -0.010   0.004  -0.335   0.001
 -0.001  -0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.097   0.224   0.027
 -0.368   0.054  -0.014  -0.033  -0.004
  0.097  -0.014   0.004   0.009   0.001
  0.224  -0.033   0.009   0.020   0.002
  0.027  -0.004   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1422: real time      0.1422
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0193
    STRESS:  cpu time      0.1112: real time      0.1112
    FORHAR:  cpu time      0.0161: real time      0.0162
    MIXING:  cpu time      0.1196: real time      0.1196
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.54862    -0.24265    10.64425     0.67796     5.72743     1.57036
  Hartree     7.45819     7.84047     9.64537     0.11005     0.92959     0.25488
  E(xc)      -5.60772    -5.57423    -5.41609     0.00993     0.08389     0.02300
  Local     -13.98297   -15.99664   -25.50344    -0.58802    -4.96750    -1.36202
  n-local    -4.61721    -4.69982    -5.08973    -0.02446    -0.20684    -0.05672
  augment     0.23202     0.22810     0.20949    -0.00116    -0.00984    -0.00270
  Kinetic    18.99871    17.95038    13.00090    -0.31075    -2.62556    -0.71987
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05785    -0.48463    -2.49952    -0.12644    -1.06884    -0.29306
  in kB      -0.09269    -0.77646    -4.00467    -0.20258    -1.71247    -0.46953
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.088      -0.708      -3.991      -0.184      -1.744      -0.478

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.190E+01 0.694E+01 0.161E+02   -.191E+01 -.698E+01 -.162E+02   0.371E+00 0.135E+01 0.313E+01   -.343E-06 0.122E-05 -.151E-04
   -.190E+01 -.694E+01 -.161E+02   0.191E+01 0.698E+01 0.162E+02   -.371E+00 -.135E+01 -.313E+01   0.262E-06 -.164E-05 0.147E-04
 -----------------------------------------------------------------------------------------------
   -.301E-06 -.578E-07 0.802E-06   0.000E+00 0.000E+00 0.000E+00   -.180E-06 -.848E-07 0.128E-06   -.815E-07 -.419E-06 -.341E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95139      4.82269      4.58927         0.357337      1.303145      3.019330
      5.04861      5.17731      5.41073        -0.357337     -1.303145     -3.019329
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438811 eV

  energy  without entropy=       -6.48438811  energy(sigma->0) =       -6.48438811
 d Force = 0.3777461E-05[-0.484E-03, 0.492E-03]  d Energy = 0.1903973E-05 0.187E-05
 d Force = 0.1368265E-04[ 0.263E-02,-0.260E-02]  d Ewald  = 0.1368447E-04-0.183E-08
 


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


    POTLOK:  cpu time      0.1528: real time      0.1529


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484388  see above
  kinetic energy EKIN   =         0.027506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.19 K)
  nose potential ES     =        -0.003193
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 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      0.0738: 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      1.3375: real time      1.3392


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0754
    SETDIJ:  cpu time      0.0664: 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      0.1178: real time      0.1178
    MIXING:  cpu time      0.1180: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      0.4209: real time      0.4210

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3698490E-05  (-0.9938872E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.10922E-04    rms(broyden)= 0.10777E-04
  rms(prec ) = 0.30907E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85296922
  -Hartree energ DENC   =       -24.94408947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598017
  PAW double counting   =        15.51204462      -15.54787307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710931
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439141 eV

  energy without entropy =       -6.48439141  energy(sigma->0) =       -6.48439141


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1794: real time      0.1794

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3478282E-06  (-0.1054211E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85296922
  -Hartree energ DENC   =       -24.94408373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597885
  PAW double counting   =        15.51205335      -15.54788175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711412
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439176 eV

  energy without entropy =       -6.48439176  energy(sigma->0) =       -6.48439176


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4146     alpha+bet : -0.0552

 val. band max:       -9.6585570585   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2065621918   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4519948666
 Fermi energy:        -9.5846285751

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2066      0.00000
      3      -0.1817      0.00000
      4       0.8886      0.00000
      5       0.8944      0.00000
      6       1.3273      0.00000
      7       1.3522      0.00000
      8       1.3945      0.00000
      9       1.7489      0.00000
     10       2.2273      0.00000
     11       2.2431      0.00000
     12       2.6548      0.00000
     13       2.6688      0.00000
     14       2.7127      0.00000
     15       2.8205      0.00000
     16       2.8364      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.005  -0.001
 -4.032  -6.860  -0.004  -0.010  -0.001
 -0.002  -0.004  -0.342   0.004   0.001
 -0.005  -0.010   0.004  -0.335   0.001
 -0.001  -0.001   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.101   0.223   0.028
 -0.368   0.054  -0.015  -0.033  -0.004
  0.101  -0.015   0.004   0.009   0.001
  0.223  -0.033   0.009   0.020   0.002
  0.028  -0.004   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1111: real time      0.1112
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1189: real time      0.1190
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.53323    -0.03773    10.42392     0.73366     5.90888     1.62009
  Hartree     7.46074     7.87444     9.60884     0.11909     0.95904     0.26295
  E(xc)      -5.60750    -5.57126    -5.41931     0.01075     0.08655     0.02373
  Local     -13.99642   -16.17557   -25.31104    -0.63633    -5.12488    -1.40515
  n-local    -4.61776    -4.70715    -5.08184    -0.02647    -0.21339    -0.05852
  augment     0.23200     0.22776     0.20986    -0.00126    -0.01016    -0.00279
  Kinetic    18.99171    17.85721    13.10107    -0.33628    -2.70874    -0.74266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06072    -0.52256    -2.45876    -0.13684    -1.10270    -0.30234
  in kB      -0.09728    -0.83723    -3.93937    -0.21925    -1.76672    -0.48440
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.092      -0.769      -3.924      -0.201      -1.799      -0.493

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.198E+01 0.721E+01 0.159E+02   -.199E+01 -.727E+01 -.160E+02   0.386E+00 0.141E+01 0.311E+01   0.132E-05 0.728E-05 -.285E-05
   -.198E+01 -.721E+01 -.159E+02   0.199E+01 0.727E+01 0.160E+02   -.386E+00 -.141E+01 -.311E+01   -.135E-05 -.679E-05 0.444E-05
 -----------------------------------------------------------------------------------------------
   -.820E-07 -.858E-06 -.161E-05   0.000E+00 0.000E+00 0.000E+00   -.873E-09 -.246E-06 -.152E-06   -.294E-07 0.489E-06 0.159E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94943      4.81555      4.59266         0.371754      1.355699      2.994388
      5.05057      5.18445      5.40734        -0.371755     -1.355700     -2.994388
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439176 eV

  energy  without entropy=       -6.48439176  energy(sigma->0) =       -6.48439176
 d Force = 0.3250708E-05[-0.485E-03, 0.492E-03]  d Energy = 0.3646793E-05-0.396E-06
 d Force = 0.1362530E-04[ 0.263E-02,-0.260E-02]  d Ewald  = 0.1362710E-04-0.180E-08
 


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


    POTLOK:  cpu time      0.1531: real time      0.1531


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484392  see above
  kinetic energy EKIN   =         0.027505
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.18 K)
  nose potential ES     =        -0.003189
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    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      1.3336: real time      1.3355


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0753
    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      0.1175: real time      0.1175
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4203: real time      0.4205

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4550311E-05  (-0.1248639E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.10062E-04    rms(broyden)= 0.99213E-05
  rms(prec ) = 0.11980E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85295572
  -Hartree energ DENC   =       -24.94396768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596325
  PAW double counting   =        15.51105327      -15.54688123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720572
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439596 eV

  energy without entropy =       -6.48439596  energy(sigma->0) =       -6.48439596


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0660: 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      0.1643: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8368110E-07  (-0.6284040E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85295572
  -Hartree energ DENC   =       -24.94399753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596761
  PAW double counting   =        15.51108257      -15.54691073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718010
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439604 eV

  energy without entropy =       -6.48439604  energy(sigma->0) =       -6.48439604


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4122     alpha+bet : -0.0552

 val. band max:       -9.6585900495   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2054028721   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4531871774
 Fermi energy:        -9.5845832673

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2054      0.00000
      3      -0.1786      0.00000
      4       0.8883      0.00000
      5       0.8910      0.00000
      6       1.3303      0.00000
      7       1.3546      0.00000
      8       1.3984      0.00000
      9       1.7548      0.00000
     10       2.2283      0.00000
     11       2.2516      0.00000
     12       2.6584      0.00000
     13       2.6711      0.00000
     14       2.7062      0.00000
     15       2.8270      0.00000
     16       2.8496      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.005  -0.001
 -4.032  -6.860  -0.005  -0.010  -0.001
 -0.002  -0.005  -0.342   0.004   0.001
 -0.005  -0.010   0.004  -0.335   0.001
 -0.001  -0.001   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.105   0.221   0.029
 -0.368   0.054  -0.015  -0.032  -0.004
  0.105  -0.015   0.004   0.009   0.001
  0.221  -0.032   0.009   0.019   0.003
  0.029  -0.004   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1366: real time      0.1367
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1184: real time      0.1184
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.51737     0.17338    10.19694     0.79105     6.08254     1.66768
  Hartree     7.46338     7.90945     9.57121     0.12841     0.98723     0.27068
  E(xc)      -5.60726    -5.56818    -5.42259     0.01158     0.08909     0.02442
  Local     -14.01027   -16.35993   -25.11285    -0.68611    -5.27550    -1.44642
  n-local    -4.61833    -4.71471    -5.07372    -0.02855    -0.21966    -0.06023
  augment     0.23198     0.22740     0.21024    -0.00136    -0.01046    -0.00287
  Kinetic    18.98452    17.76125    13.20429    -0.36258    -2.78834    -0.76447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06361    -0.56160    -2.41672    -0.14756    -1.13511    -0.31121
  in kB      -0.10192    -0.89978    -3.87202    -0.23642    -1.81865    -0.49862
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.097      -0.833      -3.855      -0.218      -1.852      -0.508

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.205E+01 0.749E+01 0.158E+02   -.207E+01 -.754E+01 -.159E+02   0.400E+00 0.146E+01 0.308E+01   -.698E-07 0.149E-06 -.739E-05
   -.205E+01 -.749E+01 -.158E+02   0.207E+01 0.754E+01 0.159E+02   -.400E+00 -.146E+01 -.308E+01   -.885E-07 -.152E-06 0.406E-05
 -----------------------------------------------------------------------------------------------
   0.288E-07 0.895E-06 0.389E-05   0.000E+00 0.000E+00 0.000E+00   -.116E-06 0.575E-07 0.406E-06   -.158E-06 -.279E-08 -.333E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94749      4.80847      4.59619         0.386027      1.407795      2.968496
      5.05251      5.19153      5.40381        -0.386027     -1.407794     -2.968495
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439604 eV

  energy  without entropy=       -6.48439604  energy(sigma->0) =       -6.48439604
 d Force = 0.2627136E-05[-0.485E-03, 0.490E-03]  d Energy = 0.4286164E-05-0.166E-05
 d Force = 0.1349429E-04[ 0.263E-02,-0.260E-02]  d Ewald  = 0.1349605E-04-0.177E-08
 


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


    POTLOK:  cpu time      0.1531: real time      0.1532


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484396  see above
  kinetic energy EKIN   =         0.027474
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.82 K)
  nose potential ES     =        -0.003157
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 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      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3187: real time      1.3207


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0745
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0495: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1249: real time      0.1249
    MIXING:  cpu time      0.1188: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4334: real time      0.4336

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7807877E-06  (-0.1405823E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.91345E-05    rms(broyden)= 0.89586E-05
  rms(prec ) = 0.31665E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294243
  -Hartree energ DENC   =       -24.94399602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597416
  PAW double counting   =        15.51033293      -15.54616150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717360
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439518 eV

  energy without entropy =       -6.48439518  energy(sigma->0) =       -6.48439518


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0548
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1627: real time      0.1628

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4840742E-06  (-0.1711566E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294243
  -Hartree energ DENC   =       -24.94399305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597272
  PAW double counting   =        15.51031692      -15.54614539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717572
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439566 eV

  energy without entropy =       -6.48439566  energy(sigma->0) =       -6.48439566


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4200     alpha+bet : -0.0552

 val. band max:       -9.6585878578   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2046890978   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4538987601
 Fermi energy:        -9.5845178305

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2047      0.00000
      3      -0.1844      0.00000
      4       0.8872      0.00000
      5       0.8917      0.00000
      6       1.3142      0.00000
      7       1.3537      0.00000
      8       1.3881      0.00000
      9       1.7269      0.00000
     10       2.2312      0.00000
     11       2.2408      0.00000
     12       2.6541      0.00000
     13       2.6667      0.00000
     14       2.7084      0.00000
     15       2.8004      0.00000
     16       2.8603      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.005  -0.001
 -4.032  -6.860  -0.005  -0.010  -0.001
 -0.002  -0.005  -0.342   0.004   0.001
 -0.005  -0.010   0.004  -0.335   0.001
 -0.001  -0.001   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.108   0.219   0.030
 -0.368   0.054  -0.016  -0.032  -0.004
  0.108  -0.016   0.005   0.009   0.001
  0.219  -0.032   0.009   0.019   0.003
  0.030  -0.004   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1671: real time      0.1671
    FORLOC:  cpu time      0.0094: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1106: real time      0.1106
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1200: real time      0.1200
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.50108     0.39028     9.96374     0.85001     6.24809     1.71304
  Hartree     7.46609     7.94542     9.53255     0.13798     1.01410     0.27804
  E(xc)      -5.60703    -5.56504    -5.42598     0.01245     0.09151     0.02509
  Local     -14.02450   -16.54934   -24.90919    -0.73724    -5.41908    -1.48576
  n-local    -4.61892    -4.72247    -5.06537    -0.03068    -0.22564    -0.06187
  augment     0.23196     0.22701     0.21063    -0.00147    -0.01075    -0.00295
  Kinetic    18.97710    17.66262    13.31033    -0.38961    -2.86423    -0.78526
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06664    -0.60177    -2.37354    -0.15857    -1.16600    -0.31968
  in kB      -0.10676    -0.96414    -3.80284    -0.25405    -1.86814    -0.51218
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.102      -0.899      -3.785      -0.236      -1.902      -0.522

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.213E+01 0.777E+01 0.156E+02   -.214E+01 -.782E+01 -.158E+02   0.415E+00 0.151E+01 0.305E+01   -.109E-06 -.246E-05 0.128E-04
   -.213E+01 -.777E+01 -.156E+02   0.214E+01 0.782E+01 0.158E+02   -.415E+00 -.151E+01 -.305E+01   0.357E-06 0.389E-05 -.113E-04
 -----------------------------------------------------------------------------------------------
   -.311E-06 -.188E-05 -.185E-05   0.000E+00 0.000E+00 0.000E+00   -.136E-07 -.302E-06 0.155E-07   0.248E-06 0.143E-05 0.148E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94557      4.80146      4.59985         0.400148      1.459360      2.941638
      5.05443      5.19854      5.40015        -0.400148     -1.459360     -2.941638
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439566 eV

  energy  without entropy=       -6.48439566  energy(sigma->0) =       -6.48439566
 d Force = 0.2303906E-05[-0.485E-03, 0.489E-03]  d Energy =-0.3803946E-06 0.268E-05
 d Force = 0.1329098E-04[ 0.262E-02,-0.259E-02]  d Ewald  = 0.1329269E-04-0.172E-08
 


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


    POTLOK:  cpu time      0.1628: real time      0.1629


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484396  see above
  kinetic energy EKIN   =         0.027415
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.13 K)
  nose potential ES     =        -0.003099
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460074 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
    WAVPRE:  cpu time      0.0739: real time      0.0739
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3713: real time      1.3733


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0756
    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      0.1246: real time      0.1246
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4370: real time      0.4372

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3237406E-05  (-0.1116960E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.17148E-04    rms(broyden)= 0.17057E-04
  rms(prec ) = 0.28900E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292941
  -Hartree energ DENC   =       -24.94402225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597611
  PAW double counting   =        15.50968981      -15.54551794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713998
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439841 eV

  energy without entropy =       -6.48439841  energy(sigma->0) =       -6.48439841


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0548
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1635: real time      0.1636

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3332034E-06  (-0.6127546E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292941
  -Hartree energ DENC   =       -24.94403637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597712
  PAW double counting   =        15.50971163      -15.54553988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712708
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439875 eV

  energy without entropy =       -6.48439875  energy(sigma->0) =       -6.48439875


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4161     alpha+bet : -0.0552

 val. band max:       -9.6585635380   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061441897   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4524193483
 Fermi energy:        -9.5844744503

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2061      0.00000
      3      -0.1811      0.00000
      4       0.8883      0.00000
      5       0.9000      0.00000
      6       1.3200      0.00000
      7       1.3581      0.00000
      8       1.3903      0.00000
      9       1.7187      0.00000
     10       2.2439      0.00000
     11       2.2452      0.00000
     12       2.6461      0.00000
     13       2.6662      0.00000
     14       2.7231      0.00000
     15       2.8080      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
 -2.340  -4.032  -0.002  -0.005  -0.001
 -4.032  -6.860  -0.005  -0.009  -0.001
 -0.002  -0.005  -0.342   0.004   0.001
 -0.005  -0.009   0.004  -0.335   0.001
 -0.001  -0.001   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.112   0.217   0.031
 -0.368   0.054  -0.016  -0.032  -0.005
  0.112  -0.016   0.005   0.010   0.001
  0.217  -0.032   0.010   0.019   0.003
  0.031  -0.005   0.001   0.003   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      0.0194
    STRESS:  cpu time      0.1104: real time      0.1104
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1220: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.48438     0.61256     9.72474     0.91042     6.40527     1.75610
  Hartree     7.46885     7.98227     9.49292     0.14778     1.03962     0.28503
  E(xc)      -5.60679    -5.56181    -5.42946     0.01334     0.09382     0.02572
  Local     -14.03908   -16.74344   -24.70049    -0.78965    -5.55542    -1.52312
  n-local    -4.61952    -4.73043    -5.05680    -0.03286    -0.23132    -0.06342
  augment     0.23193     0.22661     0.21104    -0.00157    -0.01101    -0.00302
  Kinetic    18.96950    17.56155    13.41898    -0.41731    -2.93631    -0.80501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06974    -0.64293    -2.32933    -0.16985    -1.19535    -0.32771
  in kB      -0.11174    -1.03009    -3.73199    -0.27212    -1.91516    -0.52506
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.107      -0.966      -3.713      -0.255      -1.950      -0.535

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.220E+01 0.804E+01 0.155E+02   -.222E+01 -.809E+01 -.156E+02   0.430E+00 0.157E+01 0.302E+01   -.994E-06 -.699E-05 0.392E-05
   -.220E+01 -.804E+01 -.155E+02   0.222E+01 0.809E+01 0.156E+02   -.430E+00 -.157E+01 -.302E+01   0.924E-06 0.474E-05 -.716E-05
 -----------------------------------------------------------------------------------------------
   0.161E-06 0.212E-05 0.406E-05   0.000E+00 0.000E+00 0.000E+00   0.146E-08 0.285E-06 0.368E-07   -.701E-07 -.225E-05 -.324E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94367      4.79453      4.60363         0.414124      1.510367      2.913828
      5.05633      5.20547      5.39637        -0.414124     -1.510367     -2.913827
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439875 eV

  energy  without entropy=       -6.48439875  energy(sigma->0) =       -6.48439875
 d Force = 0.2122344E-05[-0.483E-03, 0.488E-03]  d Energy = 0.3086535E-05-0.964E-06
 d Force = 0.1301755E-04[ 0.261E-02,-0.259E-02]  d Ewald  = 0.1301920E-04-0.165E-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  =        -6.484399  see above
  kinetic energy EKIN   =         0.027328
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.13 K)
  nose potential ES     =        -0.003015
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3362: real time      1.3380


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0749
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1240: real time      0.1240
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4343: real time      0.4343

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3551867E-05  (-0.1132863E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.12017E-04    rms(broyden)= 0.11905E-04
  rms(prec ) = 0.15128E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291673
  -Hartree energ DENC   =       -24.94407241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597684
  PAW double counting   =        15.50926500      -15.54509360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708095
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440197 eV

  energy without entropy =       -6.48440197  energy(sigma->0) =       -6.48440197


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    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
    --------------------------------------------
      LOOP:  cpu time      0.1640: real time      0.1641

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1219654E-06  (-0.2494978E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291673
  -Hartree energ DENC   =       -24.94405792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597520
  PAW double counting   =        15.50923861      -15.54506712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709402
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440209 eV

  energy without entropy =       -6.48440209  energy(sigma->0) =       -6.48440209


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4081     alpha+bet : -0.0552

 val. band max:       -9.6585470095   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2069783601   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515686494
 Fermi energy:        -9.5844408663

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2070      0.00000
      3      -0.1746      0.00000
      4       0.8907      0.00000
      5       0.9049      0.00000
      6       1.3329      0.00000
      7       1.3636      0.00000
      8       1.3990      0.00000
      9       1.7257      0.00000
     10       2.2528      0.00000
     11       2.2577      0.00000
     12       2.6446      0.00000
     13       2.6684      0.00000
     14       2.7316      0.00000
     15       2.8253      0.00000
     16       2.8664      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.005  -0.001
 -4.032  -6.860  -0.005  -0.009  -0.001
 -0.003  -0.005  -0.341   0.004   0.001
 -0.005  -0.009   0.004  -0.336   0.001
 -0.001  -0.001   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.116   0.214   0.032
 -0.368   0.054  -0.017  -0.031  -0.005
  0.116  -0.017   0.005   0.010   0.001
  0.214  -0.031   0.010   0.018   0.003
  0.032  -0.005   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1366: real time      0.1367
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0196
    STRESS:  cpu time      0.1103: real time      0.1103
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -2.46732     0.83980     9.48043     0.97218     6.55383     1.79680
  Hartree     7.47167     8.01993     9.45241     0.15781     1.06372     0.29164
  E(xc)      -5.60654    -5.55852    -5.43300     0.01424     0.09599     0.02632
  Local     -14.05397   -16.94185   -24.48714    -0.84322    -5.68426    -1.55841
  n-local    -4.62013    -4.73856    -5.04805    -0.03509    -0.23668    -0.06489
  augment     0.23191     0.22621     0.21147    -0.00167    -0.01127    -0.00309
  Kinetic    18.96173    17.45825    13.53001    -0.44561    -3.00440    -0.82366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07291    -0.68499    -2.28413    -0.18137    -1.22306    -0.33530
  in kB      -0.11681    -1.09747    -3.65958    -0.29058    -1.95956    -0.53722
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.112      -1.035      -3.639      -0.273      -1.995      -0.547

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.228E+01 0.831E+01 0.153E+02   -.229E+01 -.836E+01 -.155E+02   0.444E+00 0.162E+01 0.299E+01   0.910E-06 0.381E-05 0.896E-05
   -.228E+01 -.831E+01 -.153E+02   0.229E+01 0.836E+01 0.155E+02   -.444E+00 -.162E+01 -.299E+01   -.873E-06 -.102E-05 -.380E-05
 -----------------------------------------------------------------------------------------------
   -.727E-06 -.446E-05 -.717E-05   0.000E+00 0.000E+00 0.000E+00   -.895E-07 -.419E-06 -.371E-06   0.367E-07 0.278E-05 0.516E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94179      4.78767      4.60754         0.427948      1.560754      2.885124
      5.05821      5.21233      5.39246        -0.427949     -1.560756     -2.885127
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440209 eV

  energy  without entropy=       -6.48440209  energy(sigma->0) =       -6.48440209
 d Force = 0.2169720E-05[-0.481E-03, 0.486E-03]  d Energy = 0.3340629E-05-0.117E-05
 d Force = 0.1267682E-04[ 0.260E-02,-0.258E-02]  d Ewald  = 0.1267841E-04-0.158E-08
 


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


    POTLOK:  cpu time      0.1549: real time      0.1549


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484402  see above
  kinetic energy EKIN   =         0.027216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.83 K)
  nose potential ES     =        -0.002907
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460076 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0825: real time      0.0825
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3431: real time      1.3450


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0744
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1216: real time      0.1216
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4240: real time      0.4242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1425196E-05  (-0.1076539E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.67786E-05    rms(broyden)= 0.65209E-05
  rms(prec ) = 0.21944E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85290446
  -Hartree energ DENC   =       -24.94403321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597109
  PAW double counting   =        15.50891595      -15.54474425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710386
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440339 eV

  energy without entropy =       -6.48440339  energy(sigma->0) =       -6.48440339


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    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      0.1639: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2024739E-06  (-0.7487344E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85290446
  -Hartree energ DENC   =       -24.94404061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597240
  PAW double counting   =        15.50895500      -15.54478337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709790
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440359 eV

  energy without entropy =       -6.48440359  energy(sigma->0) =       -6.48440359


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4113     alpha+bet : -0.0552

 val. band max:       -9.6585489500   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068202194   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4517287306
 Fermi energy:        -9.5845814971

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2068      0.00000
      3      -0.1786      0.00000
      4       0.8897      0.00000
      5       0.8982      0.00000
      6       1.3318      0.00000
      7       1.3543      0.00000
      8       1.3986      0.00000
      9       1.7471      0.00000
     10       2.2349      0.00000
     11       2.2471      0.00000
     12       2.6526      0.00000
     13       2.6705      0.00000
     14       2.7180      0.00000
     15       2.8237      0.00000
     16       2.8430      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.005  -0.001
 -4.032  -6.860  -0.005  -0.009  -0.001
 -0.003  -0.005  -0.341   0.005   0.001
 -0.005  -0.009   0.005  -0.336   0.001
 -0.001  -0.001   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.120   0.212   0.033
 -0.368   0.054  -0.017  -0.031  -0.005
  0.120  -0.017   0.006   0.010   0.002
  0.212  -0.031   0.010   0.018   0.003
  0.033  -0.005   0.002   0.003   0.000


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


    CHARGE:  cpu time      0.1334: real time      0.1334
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1105: real time      0.1105
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1192: real time      0.1192
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.44991     1.07157     9.23124     1.03517     6.69356     1.83507
  Hartree     7.47456     8.05835     9.41111     0.16803     1.08640     0.29785
  E(xc)      -5.60628    -5.55514    -5.43662     0.01516     0.09804     0.02688
  Local     -14.06917   -17.14423   -24.26955    -0.89785    -5.80545    -1.59161
  n-local    -4.62076    -4.74686    -5.03913    -0.03737    -0.24172    -0.06627
  augment     0.23187     0.22582     0.21192    -0.00178    -0.01151    -0.00316
  Kinetic    18.95382    17.35290    13.64328    -0.47449    -3.06845    -0.84120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07612    -0.72785    -2.23801    -0.19312    -1.24913    -0.34244
  in kB      -0.12196    -1.16614    -3.58569    -0.30942    -2.00133    -0.54865
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.117      -1.105      -3.564      -0.293      -2.038      -0.559

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

  length of vectors
    10.000000000 10.000000000 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 0.857E+01 0.152E+02   -.237E+01 -.863E+01 -.153E+02   0.458E+00 0.167E+01 0.296E+01   -.756E-06 -.191E-05 -.129E-04
   -.235E+01 -.857E+01 -.152E+02   0.237E+01 0.863E+01 0.153E+02   -.458E+00 -.167E+01 -.296E+01   0.120E-06 -.296E-05 0.518E-05
 -----------------------------------------------------------------------------------------------
   0.141E-05 0.566E-05 0.112E-04   0.000E+00 0.000E+00 0.000E+00   0.264E-07 0.917E-07 0.766E-06   -.637E-06 -.487E-05 -.776E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93993      4.78089      4.61156         0.441611      1.610532      2.855542
      5.06007      5.21911      5.38844        -0.441610     -1.610531     -2.855538
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440359 eV

  energy  without entropy=       -6.48440359  energy(sigma->0) =       -6.48440359
 d Force = 0.2328588E-05[-0.479E-03, 0.484E-03]  d Energy = 0.1505704E-05 0.823E-06
 d Force = 0.1227239E-04[ 0.259E-02,-0.257E-02]  d Ewald  = 0.1227389E-04-0.150E-08
 


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


    POTLOK:  cpu time      0.1546: real time      0.1546


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484404  see above
  kinetic energy EKIN   =         0.027081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.26 K)
  nose potential ES     =        -0.002777
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460076 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
    WAVPRE:  cpu time      0.0730: real time      0.0730
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3201: real time      1.3222


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0738
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0500: 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      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4254: real time      0.4256

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1323149E-05  (-0.1260926E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.96645E-05    rms(broyden)= 0.95160E-05
  rms(prec ) = 0.30001E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289265
  -Hartree energ DENC   =       -24.94407969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598211
  PAW double counting   =        15.50918908      -15.54501781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705748
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440471 eV

  energy without entropy =       -6.48440471  energy(sigma->0) =       -6.48440471


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    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
    --------------------------------------------
      LOOP:  cpu time      0.1639: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3743582E-06  (-0.4254844E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289265
  -Hartree energ DENC   =       -24.94406060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597880
  PAW double counting   =        15.50911887      -15.54494751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707374
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440509 eV

  energy without entropy =       -6.48440509  energy(sigma->0) =       -6.48440509


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4160     alpha+bet : -0.0552

 val. band max:       -9.6585368690   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063413719   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521954971
 Fermi energy:        -9.5846220389

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1826      0.00000
      4       0.8883      0.00000
      5       0.8931      0.00000
      6       1.3285      0.00000
      7       1.3489      0.00000
      8       1.3926      0.00000
      9       1.7517      0.00000
     10       2.2217      0.00000
     11       2.2395      0.00000
     12       2.6546      0.00000
     13       2.6706      0.00000
     14       2.7079      0.00000
     15       2.8194      0.00000
     16       2.8341      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.005  -0.001
 -4.032  -6.860  -0.005  -0.009  -0.001
 -0.003  -0.005  -0.341   0.005   0.001
 -0.005  -0.009   0.005  -0.336   0.001
 -0.001  -0.001   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.123   0.210   0.034
 -0.368   0.054  -0.018  -0.031  -0.005
  0.123  -0.018   0.006   0.010   0.002
  0.210  -0.031   0.010   0.018   0.003
  0.034  -0.005   0.002   0.003   0.000


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


    CHARGE:  cpu time      0.1352: real time      0.1352
    FORLOC:  cpu time      0.0104: real time      0.0105
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0159: real time      0.0160
    MIXING:  cpu time      0.1181: real time      0.1182
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.43220     1.30744     8.97765     1.09927     6.82430     1.87088
  Hartree     7.47749     8.09745     9.36907     0.17844     1.10762     0.30366
  E(xc)      -5.60603    -5.55172    -5.44031     0.01610     0.09996     0.02740
  Local     -14.08464   -17.35020   -24.04811    -0.95345    -5.91884    -1.62266
  n-local    -4.62139    -4.75530    -5.03004    -0.03969    -0.24644    -0.06756
  augment     0.23184     0.22541     0.21236    -0.00189    -0.01173    -0.00322
  Kinetic    18.94576    17.24566    13.75856    -0.50387    -3.12838    -0.85761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07943    -0.77151    -2.19107    -0.20509    -1.27351    -0.34911
  in kB      -0.12726    -1.23609    -3.51049    -0.32859    -2.04039    -0.55934
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.123      -1.177      -3.488      -0.312      -2.077      -0.569

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.242E+01 0.883E+01 0.150E+02   -.244E+01 -.889E+01 -.151E+02   0.472E+00 0.172E+01 0.293E+01   0.302E-05 0.160E-04 0.598E-05
   -.242E+01 -.883E+01 -.150E+02   0.244E+01 0.889E+01 0.151E+02   -.472E+00 -.172E+01 -.293E+01   -.781E-06 -.423E-05 0.125E-04
 -----------------------------------------------------------------------------------------------
   -.351E-05 -.157E-04 -.246E-04   0.000E+00 0.000E+00 0.000E+00   -.809E-07 -.122E-05 -.157E-05   0.224E-05 0.117E-04 0.185E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93810      4.77421      4.61570         0.455089      1.659653      2.825097
      5.06190      5.22579      5.38430        -0.455091     -1.659658     -2.825105
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000005     -0.000008


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440509 eV

  energy  without entropy=       -6.48440509  energy(sigma->0) =       -6.48440509
 d Force = 0.2292560E-05[-0.477E-03, 0.481E-03]  d Energy = 0.1495034E-05 0.798E-06
 d Force = 0.1180824E-04[ 0.258E-02,-0.255E-02]  d Ewald  = 0.1180965E-04-0.141E-08
 


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


    POTLOK:  cpu time      0.1525: real time      0.1525


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484405  see above
  kinetic energy EKIN   =         0.026926
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.46 K)
  nose potential ES     =        -0.002626
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0013
 Prediction of Wavefunctions ALPHA= 1.991 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      0.0087
     LOOP+:  cpu time      1.3216: real time      1.3237


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0740: real time      0.0741
    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      0.1161: real time      0.1161
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.4245: real time      0.4247

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3963010E-05  (-0.1479486E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.14515E-04    rms(broyden)= 0.14421E-04
  rms(prec ) = 0.20318E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288136
  -Hartree energ DENC   =       -24.94393957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596245
  PAW double counting   =        15.50903430      -15.54486238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717125
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440868 eV

  energy without entropy =       -6.48440868  energy(sigma->0) =       -6.48440868


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1640: real time      0.1642

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1184874E-06  (-0.1447205E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288136
  -Hartree energ DENC   =       -24.94398817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596958
  PAW double counting   =        15.50915274      -15.54498112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712960
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440880 eV

  energy without entropy =       -6.48440880  energy(sigma->0) =       -6.48440880


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4148     alpha+bet : -0.0552

 val. band max:       -9.6585648024   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061725352   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523922673
 Fermi energy:        -9.5846181618

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2062      0.00000
      3      -0.1806      0.00000
      4       0.8890      0.00000
      5       0.8937      0.00000
      6       1.3369      0.00000
      7       1.3502      0.00000
      8       1.3868      0.00000
      9       1.7516      0.00000
     10       2.2229      0.00000
     11       2.2393      0.00000
     12       2.6544      0.00000
     13       2.6700      0.00000
     14       2.7084      0.00000
     15       2.8279      0.00000
     16       2.8395      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.005  -0.001
 -4.032  -6.860  -0.006  -0.009  -0.002
 -0.003  -0.006  -0.341   0.005   0.001
 -0.005  -0.009   0.005  -0.336   0.001
 -0.001  -0.002   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368   0.127   0.208   0.035
 -0.368   0.054  -0.019  -0.030  -0.005
  0.127  -0.019   0.006   0.010   0.002
  0.208  -0.030   0.010   0.017   0.003
  0.035  -0.005   0.002   0.003   0.000


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


    CHARGE:  cpu time      0.1382: real time      0.1383
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1191: real time      0.1191
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.41422     1.54698     8.72012     1.16436     6.94590     1.90416
  Hartree     7.48048     8.13717     9.32638     0.18900     1.12736     0.30907
  E(xc)      -5.60576    -5.54823    -5.44404     0.01705     0.10173     0.02789
  Local     -14.10035   -17.55938   -23.82324    -1.00990    -6.02431    -1.65154
  n-local    -4.62205    -4.76388    -5.02083    -0.04204    -0.25083    -0.06876
  augment     0.23182     0.22501     0.21282    -0.00200    -0.01194    -0.00327
  Kinetic    18.93761    17.13678    13.87567    -0.53371    -3.18412    -0.87287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08272    -0.81580    -2.14337    -0.21724    -1.29621    -0.35532
  in kB      -0.13253    -1.30706    -3.43405    -0.34806    -2.07676    -0.56929
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.128      -1.249      -3.410      -0.332      -2.114      -0.579

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.249E+01 0.909E+01 0.149E+02   -.251E+01 -.915E+01 -.150E+02   0.486E+00 0.177E+01 0.290E+01   -.378E-05 -.150E-04 -.308E-04
   -.249E+01 -.909E+01 -.149E+02   0.251E+01 0.915E+01 0.150E+02   -.486E+00 -.177E+01 -.290E+01   -.214E-05 -.112E-04 -.136E-04
 -----------------------------------------------------------------------------------------------
   0.904E-05 0.357E-04 0.626E-04   0.000E+00 0.000E+00 0.000E+00   0.261E-06 0.216E-05 0.415E-05   -.592E-05 -.262E-04 -.443E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93630      4.76762      4.61995         0.468374      1.708128      2.793886
      5.06370      5.23238      5.38005        -0.468370     -1.708116     -2.793863
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000012      0.000022


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440880 eV

  energy  without entropy=       -6.48440880  energy(sigma->0) =       -6.48440880
 d Force = 0.2157482E-05[-0.474E-03, 0.478E-03]  d Energy = 0.3707139E-05-0.155E-05
 d Force = 0.1128884E-04[ 0.256E-02,-0.254E-02]  d Ewald  = 0.1129015E-04-0.131E-08
 


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


    POTLOK:  cpu time      0.1539: real time      0.1539


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484409  see above
  kinetic energy EKIN   =         0.026753
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.46 K)
  nose potential ES     =        -0.002457
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460076 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      0.0721: real time      0.0721
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3236: real time      1.3257


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0747
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0499: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1178: real time      0.1178
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4280: real time      0.4289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9815057E-06  (-0.1683690E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.12455E-04    rms(broyden)= 0.12336E-04
  rms(prec ) = 0.21890E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85287064
  -Hartree energ DENC   =       -24.94401620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597842
  PAW double counting   =        15.50973226      -15.54556117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710004
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440966 eV

  energy without entropy =       -6.48440966  energy(sigma->0) =       -6.48440966


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0656: 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      0.1636: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2086061E-06  (-0.3004889E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85287064
  -Hartree energ DENC   =       -24.94398112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597244
  PAW double counting   =        15.50966847      -15.54549716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712956
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440987 eV

  energy without entropy =       -6.48440987  energy(sigma->0) =       -6.48440987


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4186     alpha+bet : -0.0552

 val. band max:       -9.6585647788   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061413959   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4524233829
 Fermi energy:        -9.5844948189

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2061      0.00000
      3      -0.1828      0.00000
      4       0.8881      0.00000
      5       0.8973      0.00000
      6       1.3243      0.00000
      7       1.3555      0.00000
      8       1.3821      0.00000
      9       1.7251      0.00000
     10       2.2293      0.00000
     11       2.2372      0.00000
     12       2.6473      0.00000
     13       2.6658      0.00000
     14       2.7148      0.00000
     15       2.8118      0.00000
     16       2.8603      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.004  -0.001
 -4.032  -6.860  -0.006  -0.009  -0.002
 -0.003  -0.006  -0.341   0.005   0.001
 -0.004  -0.009   0.005  -0.336   0.001
 -0.001  -0.002   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.130   0.205   0.036
 -0.368   0.054  -0.019  -0.030  -0.005
  0.130  -0.019   0.007   0.011   0.002
  0.205  -0.030   0.011   0.017   0.003
  0.036  -0.005   0.002   0.003   0.001


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


    CHARGE:  cpu time      0.1400: real time      0.1401
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1196: real time      0.1196
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.39600     1.78977     8.45910     1.23033     7.05824     1.93491
  Hartree     7.48351     8.17743     9.28310     0.19971     1.14559     0.31406
  E(xc)      -5.60550    -5.54471    -5.44783     0.01802     0.10338     0.02834
  Local     -14.11627   -17.77139   -23.59529    -1.06712    -6.12175    -1.67820
  n-local    -4.62270    -4.77257    -5.01147    -0.04442    -0.25489    -0.06987
  augment     0.23179     0.22463     0.21329    -0.00211    -0.01214    -0.00333
  Kinetic    18.92931    17.02638    13.99435    -0.56395    -3.23562    -0.88696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08611    -0.86072    -2.09502    -0.22955    -1.31718    -0.36106
  in kB      -0.13797    -1.37903    -3.35660    -0.36778    -2.11035    -0.57847
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.134      -1.323      -3.331      -0.352      -2.148      -0.589

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.256E+01 0.934E+01 0.147E+02   -.258E+01 -.941E+01 -.148E+02   0.499E+00 0.182E+01 0.286E+01   0.292E-05 0.911E-05 0.247E-04
   -.256E+01 -.934E+01 -.147E+02   0.258E+01 0.941E+01 0.148E+02   -.499E+00 -.182E+01 -.286E+01   0.376E-05 0.151E-04 0.144E-04
 -----------------------------------------------------------------------------------------------
   -.968E-05 -.348E-04 -.532E-04   0.000E+00 0.000E+00 0.000E+00   -.763E-06 -.262E-05 -.365E-05   0.667E-05 0.242E-04 0.391E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93452      4.76112      4.62430         0.481448      1.755874      2.761833
      5.06548      5.23888      5.37570        -0.481452     -1.755887     -2.761851
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000013     -0.000018


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440987 eV

  energy  without entropy=       -6.48440987  energy(sigma->0) =       -6.48440987
 d Force = 0.1913119E-05[-0.471E-03, 0.475E-03]  d Energy = 0.1071624E-05 0.841E-06
 d Force = 0.1071903E-04[ 0.254E-02,-0.252E-02]  d Ewald  = 0.1072023E-04-0.120E-08
 


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


    POTLOK:  cpu time      0.1560: real time      0.1561


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484410  see above
  kinetic energy EKIN   =         0.026566
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.28 K)
  nose potential ES     =        -0.002274
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0728: real time      0.0728
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3323: real time      1.3349


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1187: real time      0.1188
    MIXING:  cpu time      0.1184: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4290: real time      0.4293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1062478E-05  (-0.1578709E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.96872E-05    rms(broyden)= 0.95453E-05
  rms(prec ) = 0.36428E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286053
  -Hartree energ DENC   =       -24.94395661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597384
  PAW double counting   =        15.51031428      -15.54614297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714410
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440860 eV

  energy without entropy =       -6.48440860  energy(sigma->0) =       -6.48440860


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1644: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6280300E-06  (-0.1106565E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286053
  -Hartree energ DENC   =       -24.94399286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597809
  PAW double counting   =        15.51033394      -15.54616272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711264
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440922 eV

  energy without entropy =       -6.48440922  energy(sigma->0) =       -6.48440922


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4221     alpha+bet : -0.0552

 val. band max:       -9.6585563221   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061694621   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523868600
 Fermi energy:        -9.5845037747

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2062      0.00000
      3      -0.1863      0.00000
      4       0.8868      0.00000
      5       0.8994      0.00000
      6       1.3168      0.00000
      7       1.3504      0.00000
      8       1.3807      0.00000
      9       1.7141      0.00000
     10       2.2294      0.00000
     11       2.2356      0.00000
     12       2.6432      0.00000
     13       2.6662      0.00000
     14       2.7180      0.00000
     15       2.8021      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
 -2.340  -4.032  -0.003  -0.004  -0.001
 -4.032  -6.860  -0.006  -0.009  -0.002
 -0.003  -0.006  -0.341   0.005   0.001
 -0.004  -0.009   0.005  -0.336   0.001
 -0.001  -0.002   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.134   0.203   0.037
 -0.368   0.054  -0.020  -0.030  -0.005
  0.134  -0.020   0.007   0.011   0.002
  0.203  -0.030   0.011   0.016   0.003
  0.037  -0.005   0.002   0.003   0.001


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


    CHARGE:  cpu time      0.1453: real time      0.1453
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1196: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.37756     2.03539     8.19503     1.29706     7.16127     1.96310
  Hartree     7.48657     8.21815     9.23932     0.21054     1.16232     0.31863
  E(xc)      -5.60524    -5.54115    -5.45167     0.01900     0.10489     0.02875
  Local     -14.13237   -17.98588   -23.36469    -1.12500    -6.21111    -1.70265
  n-local    -4.62337    -4.78137    -5.00202    -0.04683    -0.25861    -0.07089
  augment     0.23176     0.22424     0.21374    -0.00223    -0.01232    -0.00337
  Kinetic    18.92093    16.91471    14.11442    -0.59454    -3.28286    -0.89988
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08954    -0.90616    -2.04614    -0.24200    -1.33641    -0.36631
  in kB      -0.14345    -1.45182    -3.27827    -0.38773    -2.14117    -0.58689
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.139      -1.397      -3.252      -0.373      -2.179      -0.597

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.263E+01 0.959E+01 0.145E+02   -.265E+01 -.966E+01 -.146E+02   0.513E+00 0.187E+01 0.283E+01   -.305E-05 -.136E-04 0.130E-06
   -.263E+01 -.959E+01 -.145E+02   0.265E+01 0.966E+01 0.146E+02   -.513E+00 -.187E+01 -.283E+01   -.202E-05 -.159E-05 -.255E-04
 -----------------------------------------------------------------------------------------------
   0.557E-05 0.190E-04 0.347E-04   0.000E+00 0.000E+00 0.000E+00   0.489E-06 0.129E-05 0.381E-05   -.507E-05 -.152E-04 -.254E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93277      4.75473      4.62876         0.494332      1.802920      2.729075
      5.06723      5.24527      5.37124        -0.494331     -1.802915     -2.729062
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000005      0.000013


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440922 eV

  energy  without entropy=       -6.48440922  energy(sigma->0) =       -6.48440922
 d Force = 0.1611415E-05[-0.468E-03, 0.471E-03]  d Energy =-0.6430541E-06 0.225E-05
 d Force = 0.1010385E-04[ 0.252E-02,-0.250E-02]  d Ewald  = 0.1010494E-04-0.109E-08
 


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


    POTLOK:  cpu time      0.1539: real time      0.1539


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484409  see above
  kinetic energy EKIN   =         0.026368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.98 K)
  nose potential ES     =        -0.002079
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460073 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      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3371: real time      1.3389


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0746
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1162: real time      0.1162
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4259: real time      0.4261

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2842412E-05  (-0.1407054E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.93133E-05    rms(broyden)= 0.91698E-05
  rms(prec ) = 0.26884E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285108
  -Hartree energ DENC   =       -24.94401687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597760
  PAW double counting   =        15.51089452      -15.54672319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708102
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441144 eV

  energy without entropy =       -6.48441144  energy(sigma->0) =       -6.48441144


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0558
    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      0.1642: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3369733E-06  (-0.1182670E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285108
  -Hartree energ DENC   =       -24.94402261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597785
  PAW double counting   =        15.51093063      -15.54675934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707582
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441178 eV

  energy without entropy =       -6.48441178  energy(sigma->0) =       -6.48441178


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4165     alpha+bet : -0.0552

 val. band max:       -9.6585379110   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063502755   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521876354
 Fermi energy:        -9.5844695774

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1818      0.00000
      4       0.8883      0.00000
      5       0.8999      0.00000
      6       1.3225      0.00000
      7       1.3528      0.00000
      8       1.3923      0.00000
      9       1.7232      0.00000
     10       2.2365      0.00000
     11       2.2461      0.00000
     12       2.6457      0.00000
     13       2.6687      0.00000
     14       2.7194      0.00000
     15       2.8081      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
 -2.340  -4.032  -0.003  -0.004  -0.001
 -4.032  -6.860  -0.006  -0.009  -0.002
 -0.003  -0.006  -0.340   0.005   0.001
 -0.004  -0.009   0.005  -0.337   0.001
 -0.001  -0.002   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.137   0.200   0.038
 -0.368   0.054  -0.020  -0.029  -0.006
  0.137  -0.020   0.008   0.011   0.002
  0.200  -0.029   0.011   0.016   0.003
  0.038  -0.006   0.002   0.003   0.001


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


    CHARGE:  cpu time      0.1441: real time      0.1442
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1209: real time      0.1210
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1201: real time      0.1201
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.35895     2.28347     7.92833     1.36444     7.25492     1.98871
  Hartree     7.48965     8.25927     9.19510     0.22148     1.17752     0.32279
  E(xc)      -5.60497    -5.53754    -5.45555     0.01998     0.10626     0.02913
  Local     -14.14862   -18.20250   -23.13180    -1.18344    -6.29233    -1.72486
  n-local    -4.62404    -4.79025    -4.99246    -0.04927    -0.26199    -0.07181
  augment     0.23172     0.22382     0.21417    -0.00235    -0.01248    -0.00341
  Kinetic    18.91245    16.80192    14.23565    -0.62543    -3.32578    -0.91162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09301    -0.95207    -1.99681    -0.25459    -1.35388    -0.37108
  in kB      -0.14903    -1.52539    -3.19924    -0.40789    -2.16915    -0.59454
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.145      -1.473      -3.172      -0.393      -2.207      -0.605

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.270E+01 0.984E+01 0.143E+02   -.272E+01 -.991E+01 -.144E+02   0.526E+00 0.192E+01 0.280E+01   0.294E-05 0.641E-05 0.247E-04
   -.270E+01 -.984E+01 -.143E+02   0.272E+01 0.991E+01 0.144E+02   -.526E+00 -.192E+01 -.280E+01   0.273E-05 0.123E-04 0.546E-05
 -----------------------------------------------------------------------------------------------
   -.753E-05 -.265E-04 -.402E-04   0.000E+00 0.000E+00 0.000E+00   -.651E-06 -.195E-05 -.336E-05   0.567E-05 0.187E-04 0.301E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93104      4.74843      4.63332         0.506998      1.849212      2.695552
      5.06896      5.25157      5.36668        -0.507001     -1.849221     -2.695565
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000010     -0.000013


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441178 eV

  energy  without entropy=       -6.48441178  energy(sigma->0) =       -6.48441178
 d Force = 0.1265001E-05[-0.465E-03, 0.467E-03]  d Energy = 0.2551355E-05-0.129E-05
 d Force = 0.9448504E-05[ 0.250E-02,-0.249E-02]  d Ewald  = 0.9449482E-05-0.978E-09
 


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


    POTLOK:  cpu time      0.1530: real time      0.1530


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484412  see above
  kinetic energy EKIN   =         0.026162
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.60 K)
  nose potential ES     =        -0.001875
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460074 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0723: real time      0.0723
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3404: real time      1.3422


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0747
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1165: real time      0.1165
    MIXING:  cpu time      0.1171: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      0.4240: real time      0.4242

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2741222E-05  (-0.1186848E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.13576E-04    rms(broyden)= 0.13484E-04
  rms(prec ) = 0.19519E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284232
  -Hartree energ DENC   =       -24.94404619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597414
  PAW double counting   =        15.51180640      -15.54763503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704224
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441418 eV

  energy without entropy =       -6.48441418  energy(sigma->0) =       -6.48441418


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1636: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5443199E-07  (-0.1662077E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284232
  -Hartree energ DENC   =       -24.94404699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597475
  PAW double counting   =        15.51179409      -15.54762275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704209
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441423 eV

  energy without entropy =       -6.48441423  energy(sigma->0) =       -6.48441423


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4054     alpha+bet : -0.0552

 val. band max:       -9.6585210456   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2065250384   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4519960072
 Fermi energy:        -9.5844886238

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1735      0.00000
      4       0.8914      0.00000
      5       0.8989      0.00000
      6       1.3389      0.00000
      7       1.3557      0.00000
      8       1.4078      0.00000
      9       1.7553      0.00000
     10       2.2448      0.00000
     11       2.2589      0.00000
     12       2.6549      0.00000
     13       2.6752      0.00000
     14       2.7184      0.00000
     15       2.8331      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
 -2.340  -4.032  -0.003  -0.004  -0.001
 -4.032  -6.860  -0.006  -0.009  -0.002
 -0.003  -0.006  -0.340   0.005   0.001
 -0.004  -0.009   0.005  -0.337   0.001
 -0.001  -0.002   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.141   0.198   0.039
 -0.368   0.054  -0.021  -0.029  -0.006
  0.141  -0.021   0.008   0.011   0.002
  0.198  -0.029   0.011   0.016   0.003
  0.039  -0.006   0.002   0.003   0.001


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


    CHARGE:  cpu time      0.1466: real time      0.1466
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1105: real time      0.1105
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -2.34019     2.53360     7.65942     1.43238     7.33917     2.01173
  Hartree     7.49275     8.30073     9.15052     0.23250     1.19119     0.32653
  E(xc)      -5.60469    -5.53391    -5.45945     0.02098     0.10750     0.02946
  Local     -14.16500   -18.42091   -22.89697    -1.24237    -6.36540    -1.74484
  n-local    -4.62471    -4.79920    -4.98282    -0.05172    -0.26503    -0.07264
  augment     0.23167     0.22336     0.21461    -0.00247    -0.01261    -0.00345
  Kinetic    18.90391    16.68821    14.35786    -0.65657    -3.36440    -0.92217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09651    -0.99837    -1.94709    -0.26727    -1.36958    -0.37537
  in kB      -0.15462    -1.59957    -3.11958    -0.42821    -2.19432    -0.60141
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.151      -1.549      -3.091      -0.414      -2.233      -0.612

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.276E+01 0.101E+02 0.142E+02   -.278E+01 -.102E+02 -.143E+02   0.539E+00 0.197E+01 0.276E+01   -.456E-05 -.164E-04 -.296E-04
   -.276E+01 -.101E+02 -.142E+02   0.278E+01 0.102E+02 0.143E+02   -.539E+00 -.197E+01 -.276E+01   -.554E-05 -.219E-04 -.277E-04
 -----------------------------------------------------------------------------------------------
   0.137E-04 0.493E-04 0.778E-04   0.000E+00 0.000E+00 0.000E+00   0.764E-06 0.212E-05 0.611E-05   -.101E-04 -.383E-04 -.573E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92935      4.74224      4.63797         0.519470      1.894772      2.661353
      5.07065      5.25776      5.36203        -0.519465     -1.894759     -2.661326
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000013      0.000027


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441423 eV

  energy  without entropy=       -6.48441423  energy(sigma->0) =       -6.48441423
 d Force = 0.7651215E-06[-0.462E-03, 0.463E-03]  d Energy = 0.2458680E-05-0.169E-05
 d Force = 0.8758147E-05[ 0.248E-02,-0.247E-02]  d Ewald  = 0.8759002E-05-0.855E-09
 


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


    POTLOK:  cpu time      0.1528: real time      0.1528


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484414  see above
  kinetic energy EKIN   =         0.025952
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.16 K)
  nose potential ES     =        -0.001666
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460076 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0761: real time      0.0761
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3350: real time      1.3370


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0759
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1187: real time      0.1187
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4288: real time      0.4290

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2927726E-05  (-0.1332256E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.17310E-04    rms(broyden)= 0.17232E-04
  rms(prec ) = 0.44218E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283428
  -Hartree energ DENC   =       -24.94408575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597947
  PAW double counting   =        15.51264314      -15.54847185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31699697
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441125 eV

  energy without entropy =       -6.48441125  energy(sigma->0) =       -6.48441125


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1637: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5039089E-06  (-0.1096950E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283428
  -Hartree energ DENC   =       -24.94404838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597430
  PAW double counting   =        15.51260142      -15.54843003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702979
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441176 eV

  energy without entropy =       -6.48441176  energy(sigma->0) =       -6.48441176


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0599
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4156     alpha+bet : -0.0552

 val. band max:       -9.6585148935   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2069424228   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515724706
 Fermi energy:        -9.5845866455

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2069      0.00000
      3      -0.1826      0.00000
      4       0.8886      0.00000
      5       0.8961      0.00000
      6       1.3268      0.00000
      7       1.3470      0.00000
      8       1.3962      0.00000
      9       1.7469      0.00000
     10       2.2267      0.00000
     11       2.2416      0.00000
     12       2.6512      0.00000
     13       2.6714      0.00000
     14       2.7123      0.00000
     15       2.8151      0.00000
     16       2.8364      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.004  -0.001
 -4.032  -6.860  -0.006  -0.009  -0.002
 -0.003  -0.006  -0.340   0.005   0.001
 -0.004  -0.009   0.005  -0.337   0.001
 -0.001  -0.002   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.144   0.195   0.040
 -0.368   0.054  -0.021  -0.029  -0.006
  0.144  -0.021   0.008   0.011   0.002
  0.195  -0.029   0.011   0.015   0.003
  0.040  -0.006   0.002   0.003   0.001


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


    CHARGE:  cpu time      0.1427: real time      0.1434
    FORLOC:  cpu time      0.0093: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1107: real time      0.1108
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1180: real time      0.1182
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.32130     2.78545     7.38868     1.50078     7.41403     2.03218
  Hartree     7.49588     8.34247     9.10564     0.24361     1.20334     0.32985
  E(xc)      -5.60442    -5.53025    -5.46338     0.02198     0.10859     0.02976
  Local     -14.18149   -18.64082   -22.66056    -1.30169    -6.43032    -1.76257
  n-local    -4.62539    -4.80822    -4.97312    -0.05420    -0.26773    -0.07338
  augment     0.23164     0.22291     0.21506    -0.00258    -0.01275    -0.00349
  Kinetic    18.89532    16.57373    14.48092    -0.68792    -3.39871    -0.93154
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10002    -1.04498    -1.89702    -0.28003    -1.38355    -0.37919
  in kB      -0.16025    -1.67425    -3.03936    -0.44865    -2.21669    -0.60753
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.157      -1.625      -3.009      -0.435      -2.255      -0.618

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.283E+01 0.103E+02 0.140E+02   -.285E+01 -.104E+02 -.141E+02   0.552E+00 0.201E+01 0.272E+01   0.605E-05 0.278E-04 0.176E-04
   -.283E+01 -.103E+02 -.140E+02   0.285E+01 0.104E+02 0.141E+02   -.552E+00 -.201E+01 -.272E+01   0.593E-05 0.170E-04 0.465E-04
 -----------------------------------------------------------------------------------------------
   -.163E-04 -.608E-04 -.852E-04   0.000E+00 0.000E+00 0.000E+00   -.108E-05 -.408E-05 -.642E-05   0.120E-04 0.447E-04 0.641E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92768      4.73615      4.64271         0.531738      1.939549      2.626417
      5.07232      5.26385      5.35729        -0.531743     -1.939569     -2.626445
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000020     -0.000028


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441176 eV

  energy  without entropy=       -6.48441176  energy(sigma->0) =       -6.48441176
 d Force = 0.4118226E-07[-0.459E-03, 0.459E-03]  d Energy =-0.2478249E-05 0.252E-05
 d Force = 0.8037848E-05[ 0.246E-02,-0.245E-02]  d Ewald  = 0.8038586E-05-0.738E-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  =        -6.484412  see above
  kinetic energy EKIN   =         0.025742
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.72 K)
  nose potential ES     =        -0.001456
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460073 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3331: real time      1.3360


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0736: real time      0.0740
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0426: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1163: real time      0.1165
    MIXING:  cpu time      0.1185: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4173: real time      0.4181

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1143779E-05  (-0.1476124E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.23729E-04    rms(broyden)= 0.23673E-04
  rms(prec ) = 0.51429E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282700
  -Hartree energ DENC   =       -24.94406376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598051
  PAW double counting   =        15.51364934      -15.54947809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701154
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441011 eV

  energy without entropy =       -6.48441011  energy(sigma->0) =       -6.48441011


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0561
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1792: real time      0.1793

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5734426E-06  (-0.1970815E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282700
  -Hartree energ DENC   =       -24.94407108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598155
  PAW double counting   =        15.51365436      -15.54948317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31700577
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441068 eV

  energy without entropy =       -6.48441068  energy(sigma->0) =       -6.48441068


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0599
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4178     alpha+bet : -0.0552

 val. band max:       -9.6585028836   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2071594930   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4513433906
 Fermi energy:        -9.5845836594

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2072      0.00000
      3      -0.1843      0.00000
      4       0.8882      0.00000
      5       0.8972      0.00000
      6       1.3262      0.00000
      7       1.3463      0.00000
      8       1.3912      0.00000
      9       1.7411      0.00000
     10       2.2239      0.00000
     11       2.2359      0.00000
     12       2.6484      0.00000
     13       2.6699      0.00000
     14       2.7135      0.00000
     15       2.8126      0.00000
     16       2.8349      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.004  -0.001
 -4.032  -6.860  -0.006  -0.008  -0.002
 -0.003  -0.006  -0.340   0.005   0.001
 -0.004  -0.008   0.005  -0.337   0.001
 -0.001  -0.002   0.001   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368   0.147   0.193   0.040
 -0.368   0.054  -0.022  -0.028  -0.006
  0.147  -0.022   0.009   0.011   0.002
  0.193  -0.028   0.011   0.015   0.003
  0.040  -0.006   0.002   0.003   0.001


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


    CHARGE:  cpu time      0.1380: real time      0.1381
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1182: real time      0.1183
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.30231     3.03866     7.11648     1.56953     7.47951     2.05005
  Hartree     7.49903     8.38445     9.06051     0.25477     1.21397     0.33275
  E(xc)      -5.60415    -5.52658    -5.46735     0.02299     0.10955     0.03003
  Local     -14.19807   -18.86193   -22.42286    -1.36133    -6.48711    -1.77807
  n-local    -4.62608    -4.81729    -4.96337    -0.05668    -0.27010    -0.07402
  augment     0.23161     0.22247     0.21551    -0.00269    -0.01287    -0.00353
  Kinetic    18.88669    16.45861    14.60467    -0.71944    -3.42873    -0.93973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10355    -1.09186    -1.84666    -0.29285    -1.39578    -0.38253
  in kB      -0.16590    -1.74935    -2.95867    -0.46920    -2.23628    -0.61288
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.162      -1.702      -2.928      -0.456      -2.275      -0.623

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

  length of vectors
    10.000000000 10.000000000 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 0.106E+02 0.138E+02   -.291E+01 -.106E+02 -.139E+02   0.564E+00 0.206E+01 0.269E+01   -.675E-05 -.181E-04 -.510E-04
   -.289E+01 -.106E+02 -.138E+02   0.291E+01 0.106E+02 0.139E+02   -.564E+00 -.206E+01 -.269E+01   -.105E-04 -.427E-04 -.357E-04
 -----------------------------------------------------------------------------------------------
   0.248E-04 0.881E-04 0.117E-03   0.000E+00 0.000E+00 0.000E+00   0.174E-05 0.558E-05 0.848E-05   -.172E-04 -.608E-04 -.867E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92605      4.73017      4.64755         0.543810      1.983577      2.590899
      5.07395      5.26983      5.35245        -0.543801     -1.983544     -2.590861
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000033      0.000038


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441068 eV

  energy  without entropy=       -6.48441068  energy(sigma->0) =       -6.48441068
 d Force =-0.6318916E-06[-0.456E-03, 0.454E-03]  d Energy =-0.1074245E-05 0.442E-06
 d Force = 0.7292435E-05[ 0.244E-02,-0.243E-02]  d Ewald  = 0.7283166E-05 0.927E-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  =        -6.484411  see above
  kinetic energy EKIN   =         0.025534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.31 K)
  nose potential ES     =        -0.001247
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460073 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      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3337: real time      1.3363


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0738
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0427: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1229: real time      0.1229
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4234: real time      0.4236

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2010398E-05  (-0.1678760E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.32877E-04    rms(broyden)= 0.32835E-04
  rms(prec ) = 0.45431E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282047
  -Hartree energ DENC   =       -24.94398893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597452
  PAW double counting   =        15.51452393      -15.55035269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707584
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441212 eV

  energy without entropy =       -6.48441212  energy(sigma->0) =       -6.48441212


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1800: real time      0.1800

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1755619E-06  (-0.1086615E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282047
  -Hartree energ DENC   =       -24.94399462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597494
  PAW double counting   =        15.51454695      -15.55037575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707071
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441229 eV

  energy without entropy =       -6.48441229  energy(sigma->0) =       -6.48441229


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0598
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4173     alpha+bet : -0.0552

 val. band max:       -9.6585353546   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2072168796   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4513184750
 Fermi energy:        -9.5845737844

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2072      0.00000
      3      -0.1823      0.00000
      4       0.8889      0.00000
      5       0.9007      0.00000
      6       1.3372      0.00000
      7       1.3499      0.00000
      8       1.3779      0.00000
      9       1.7327      0.00000
     10       2.2273      0.00000
     11       2.2342      0.00000
     12       2.6440      0.00000
     13       2.6689      0.00000
     14       2.7184      0.00000
     15       2.8226      0.00000
     16       2.8420      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.004  -0.001
 -4.032  -6.860  -0.007  -0.008  -0.002
 -0.003  -0.007  -0.340   0.005   0.001
 -0.004  -0.008   0.005  -0.337   0.001
 -0.001  -0.002   0.001   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.151   0.190   0.041
 -0.368   0.054  -0.022  -0.028  -0.006
  0.151  -0.022   0.009   0.011   0.002
  0.190  -0.028   0.011   0.014   0.003
  0.041  -0.006   0.002   0.003   0.001


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


    CHARGE:  cpu time      0.1358: real time      0.1358
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1197: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.28326     3.29291     6.84316     1.63856     7.53565     2.06535
  Hartree     7.50219     8.42661     9.01520     0.26597     1.22308     0.33523
  E(xc)      -5.60387    -5.52288    -5.47131     0.02400     0.11037     0.03025
  Local     -14.21472   -19.08396   -22.18419    -1.42120    -6.53581    -1.79134
  n-local    -4.62677    -4.82639    -4.95358    -0.05917    -0.27213    -0.07458
  augment     0.23156     0.22202     0.21596    -0.00281    -0.01296    -0.00356
  Kinetic    18.87804    16.34303    14.72896    -0.75109    -3.45447    -0.94674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10707    -1.13892    -1.79604    -0.30574    -1.40626    -0.38539
  in kB      -0.17155    -1.82475    -2.87758    -0.48985    -2.25308    -0.61746
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.168      -1.779      -2.845      -0.477      -2.292      -0.628

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.296E+01 0.108E+02 0.136E+02   -.298E+01 -.109E+02 -.137E+02   0.576E+00 0.210E+01 0.265E+01   0.133E-04 0.490E-04 0.565E-04
   -.296E+01 -.108E+02 -.136E+02   0.298E+01 0.109E+02 0.137E+02   -.576E+00 -.210E+01 -.265E+01   0.126E-04 0.430E-04 0.659E-04
 -----------------------------------------------------------------------------------------------
   -.386E-04 -.137E-03 -.172E-03   0.000E+00 0.000E+00 0.000E+00   -.313E-05 -.100E-04 -.122E-04   0.260E-04 0.920E-04 0.122E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92444      4.72429      4.65247         0.555634      2.026716      2.554692
      5.07556      5.27571      5.34753        -0.555650     -2.026771     -2.554753
 -----------------------------------------------------------------------------------
    total drift:                               -0.000016     -0.000055     -0.000062


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441229 eV

  energy  without entropy=       -6.48441229  energy(sigma->0) =       -6.48441229
 d Force =-0.6646586E-06[-0.451E-03, 0.450E-03]  d Energy = 0.1612518E-05-0.228E-05
 d Force = 0.6526698E-05[ 0.242E-02,-0.241E-02]  d Ewald  = 0.6527189E-05-0.492E-09
 


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


    POTLOK:  cpu time      0.1557: real time      0.1558


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484412  see above
  kinetic energy EKIN   =         0.025333
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.98 K)
  nose potential ES     =        -0.001043
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0750: real time      0.0750
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3415: real time      1.3432


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0748
    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      0.1218: real time      0.1218
    MIXING:  cpu time      0.1219: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4338: real time      0.4339

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1970239E-05  (-0.1991825E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.31662E-04    rms(broyden)= 0.31613E-04
  rms(prec ) = 0.50002E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281472
  -Hartree energ DENC   =       -24.94391551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597274
  PAW double counting   =        15.51549533      -15.55132426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713960
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441015 eV

  energy without entropy =       -6.48441015  energy(sigma->0) =       -6.48441015


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    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      0.1640: real time      0.1641

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4886214E-06  (-0.8212876E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281472
  -Hartree energ DENC   =       -24.94388539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596666
  PAW double counting   =        15.51544105      -15.55126980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716431
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441064 eV

  energy without entropy =       -6.48441064  energy(sigma->0) =       -6.48441064


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4230     alpha+bet : -0.0552

 val. band max:       -9.6585821552   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2067608324   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4518213227
 Fermi energy:        -9.5845451165

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2068      0.00000
      3      -0.1866      0.00000
      4       0.8874      0.00000
      5       0.9013      0.00000
      6       1.3230      0.00000
      7       1.3490      0.00000
      8       1.3731      0.00000
      9       1.7144      0.00000
     10       2.2218      0.00000
     11       2.2298      0.00000
     12       2.6400      0.00000
     13       2.6666      0.00000
     14       2.7181      0.00000
     15       2.8053      0.00000
     16       2.8547      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.004  -0.001
 -4.032  -6.860  -0.007  -0.008  -0.002
 -0.003  -0.007  -0.340   0.005   0.001
 -0.004  -0.008   0.005  -0.337   0.001
 -0.001  -0.002   0.001   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368   0.154   0.187   0.042
 -0.368   0.054  -0.022  -0.027  -0.006
  0.154  -0.022   0.009   0.011   0.003
  0.187  -0.027   0.011   0.014   0.003
  0.042  -0.006   0.003   0.003   0.001


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


    CHARGE:  cpu time      0.1465: real time      0.1465
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1101: real time      0.1101
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1226: real time      0.1227
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.26415     3.54792     6.56904     1.70779     7.58249     2.07809
  Hartree     7.50538     8.46891     8.96976     0.27721     1.23069     0.33730
  E(xc)      -5.60358    -5.51917    -5.47528     0.02501     0.11106     0.03044
  Local     -14.23143   -19.30667   -21.94482    -1.48124    -6.57644    -1.80240
  n-local    -4.62746    -4.83553    -4.94376    -0.06167    -0.27382    -0.07504
  augment     0.23152     0.22158     0.21642    -0.00294    -0.01304    -0.00357
  Kinetic    18.86936    16.22709    14.85363    -0.78282    -3.47595    -0.95258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11061    -1.18612    -1.74526    -0.31866    -1.41501    -0.38776
  in kB      -0.17721    -1.90037    -2.79622    -0.51055    -2.26709    -0.62126
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.174      -1.856      -2.763      -0.498      -2.305      -0.632

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.302E+01 0.110E+02 0.134E+02   -.304E+01 -.111E+02 -.135E+02   0.588E+00 0.215E+01 0.261E+01   -.165E-04 -.630E-04 -.618E-04
   -.302E+01 -.110E+02 -.134E+02   0.304E+01 0.111E+02 0.135E+02   -.588E+00 -.215E+01 -.261E+01   -.109E-04 -.351E-04 -.569E-04
 -----------------------------------------------------------------------------------------------
   0.382E-04 0.136E-03 0.161E-03   0.000E+00 0.000E+00 0.000E+00   0.310E-05 0.103E-04 0.108E-04   -.274E-04 -.981E-04 -.119E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92286      4.71852      4.65748         0.567254      2.069154      2.517985
      5.07714      5.28148      5.34252        -0.567240     -2.069106     -2.517931
 -----------------------------------------------------------------------------------
    total drift:                                0.000014      0.000048      0.000054


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441064 eV

  energy  without entropy=       -6.48441064  energy(sigma->0) =       -6.48441064
 d Force = 0.3050454E-08[-0.447E-03, 0.447E-03]  d Energy =-0.1657180E-05 0.166E-05
 d Force = 0.5745070E-05[ 0.240E-02,-0.239E-02]  d Ewald  = 0.5755275E-05-0.102E-07
 


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


    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  =        -6.484411  see above
  kinetic energy EKIN   =         0.025143
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.77 K)
  nose potential ES     =        -0.000848
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460074 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0737: real time      0.0736
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3451: real time      1.3469


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0758
    SETDIJ:  cpu time      0.0668: real time      0.0670
     EDDAV:  cpu time      0.0498: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1258: real time      0.1258
    MIXING:  cpu time      0.1214: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4392: real time      0.4402

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3933050E-05  (-0.1769894E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.24636E-04    rms(broyden)= 0.24575E-04
  rms(prec ) = 0.66135E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280977
  -Hartree energ DENC   =       -24.94385241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597002
  PAW double counting   =        15.51635295      -15.55218180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719117
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440622 eV

  energy without entropy =       -6.48440622  energy(sigma->0) =       -6.48440622


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    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
    CHARGE:  cpu time      0.1275: real time      0.1276
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4121: real time      0.4123

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1201454E-05  (-0.2275281E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.18571E-04    rms(broyden)= 0.18567E-04
  rms(prec ) = 0.56299E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9775
  1.9775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280977
  -Hartree energ DENC   =       -24.94391274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597674
  PAW double counting   =        15.51638747      -15.55221647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713861
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440742 eV

  energy without entropy =       -6.48440742  energy(sigma->0) =       -6.48440742


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0548
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0432: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1175: real time      0.1176
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4029: real time      0.4033

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3377734E-05  (-0.4728328E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.15015E-04    rms(broyden)= 0.15014E-04
  rms(prec ) = 0.36667E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4285
  1.1498  1.7072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280977
  -Hartree energ DENC   =       -24.94394834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597489
  PAW double counting   =        15.51626469      -15.55209362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710460
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441080 eV

  energy without entropy =       -6.48441080  energy(sigma->0) =       -6.48441080


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1709: real time      0.1710

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6894293E-06  (-0.3038778E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280977
  -Hartree energ DENC   =       -24.94395682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597455
  PAW double counting   =        15.51626113      -15.55209005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709649
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441148 eV

  energy without entropy =       -6.48441148  energy(sigma->0) =       -6.48441148


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4207     alpha+bet : -0.0552

 val. band max:       -9.6585482468   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064682074   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520800394
 Fermi energy:        -9.5845079373

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1852      0.00000
      4       0.8876      0.00000
      5       0.8991      0.00000
      6       1.3241      0.00000
      7       1.3477      0.00000
      8       1.3808      0.00000
      9       1.7238      0.00000
     10       2.2223      0.00000
     11       2.2371      0.00000
     12       2.6439      0.00000
     13       2.6688      0.00000
     14       2.7150      0.00000
     15       2.8065      0.00000
     16       2.8553      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.004  -0.001
 -4.032  -6.860  -0.007  -0.008  -0.002
 -0.003  -0.007  -0.339   0.005   0.001
 -0.004  -0.008   0.005  -0.338   0.001
 -0.001  -0.002   0.001   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.157   0.184   0.043
 -0.368   0.054  -0.023  -0.027  -0.006
  0.157  -0.023   0.010   0.011   0.003
  0.184  -0.027   0.011   0.013   0.003
  0.043  -0.006   0.003   0.003   0.001


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


    CHARGE:  cpu time      0.1426: real time      0.1427
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1107: real time      0.1108
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.24501     3.80343     6.29439     1.77713     7.62010     2.08830
  Hartree     7.50854     8.51126     8.92421     0.28846     1.23679     0.33896
  E(xc)      -5.60331    -5.51546    -5.47928     0.02603     0.11161     0.03059
  Local     -14.24813   -19.52978   -21.70497    -1.54138    -6.60906    -1.81125
  n-local    -4.62815    -4.84468    -4.93392    -0.06418    -0.27517    -0.07541
  augment     0.23149     0.22115     0.21689    -0.00306    -0.01310    -0.00359
  Kinetic    18.86065    16.11091    14.97849    -0.81461    -3.49318    -0.95726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11418    -1.23342    -1.69443    -0.33161    -1.42202    -0.38966
  in kB      -0.18294    -1.97616    -2.71478    -0.53130    -2.27832    -0.62430
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.180      -1.934      -2.680      -0.520      -2.317      -0.635

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.308E+01 0.112E+02 0.132E+02   -.310E+01 -.113E+02 -.133E+02   0.600E+00 0.219E+01 0.257E+01   -.104E-04 -.416E-04 -.327E-04
   -.308E+01 -.112E+02 -.132E+02   0.310E+01 0.113E+02 0.133E+02   -.600E+00 -.219E+01 -.257E+01   -.866E-05 -.272E-04 -.482E-04
 -----------------------------------------------------------------------------------------------
   0.251E-04 0.909E-04 0.108E-03   0.000E+00 0.000E+00 0.000E+00   0.181E-05 0.656E-05 0.818E-05   -.190E-04 -.688E-04 -.810E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92131      4.71286      4.66257         0.578622      2.110745      2.480574
      5.07869      5.28714      5.33743        -0.578614     -2.110716     -2.480539
 -----------------------------------------------------------------------------------
    total drift:                                0.000008      0.000029      0.000035


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441148 eV

  energy  without entropy=       -6.48441148  energy(sigma->0) =       -6.48441148
 d Force = 0.9288781E-06[-0.443E-03, 0.445E-03]  d Energy = 0.8469463E-06 0.819E-07
 d Force = 0.4951677E-05[ 0.238E-02,-0.237E-02]  d Ewald  = 0.4951924E-05-0.247E-09
 


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


    POTLOK:  cpu time      0.1546: 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  =        -6.484411  see above
  kinetic energy EKIN   =         0.024966
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.72 K)
  nose potential ES     =        -0.000665
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460073 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0005: real time      0.0012
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0721: real time      0.0721
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.1657: real time      2.1693


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0735
    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      0.1155: real time      0.1155
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4253: real time      0.4254

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1016970E-05  (-0.1000568E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.16738E-04    rms(broyden)= 0.16686E-04
  rms(prec ) = 0.64685E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280562
  -Hartree energ DENC   =       -24.94418349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598793
  PAW double counting   =        15.51678306      -15.55261173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31687759
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440978 eV

  energy without entropy =       -6.48440978  energy(sigma->0) =       -6.48440978


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1638: real time      0.1639

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9505313E-06  (-0.9439667E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280562
  -Hartree energ DENC   =       -24.94415499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598480
  PAW double counting   =        15.51681263      -15.55264131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31690390
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441073 eV

  energy without entropy =       -6.48441073  energy(sigma->0) =       -6.48441073


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0598
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4183     alpha+bet : -0.0552

 val. band max:       -9.6584519506   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2069815430   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4514704076
 Fermi energy:        -9.5845387656

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2070      0.00000
      3      -0.1855      0.00000
      4       0.8874      0.00000
      5       0.8943      0.00000
      6       1.3210      0.00000
      7       1.3427      0.00000
      8       1.3965      0.00000
      9       1.7442      0.00000
     10       2.2261      0.00000
     11       2.2397      0.00000
     12       2.6494      0.00000
     13       2.6716      0.00000
     14       2.7095      0.00000
     15       2.8077      0.00000
     16       2.8339      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.004  -0.001
 -4.032  -6.860  -0.007  -0.008  -0.002
 -0.004  -0.007  -0.339   0.005   0.001
 -0.004  -0.008   0.005  -0.338   0.001
 -0.001  -0.002   0.001   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.160   0.182   0.044
 -0.368   0.054  -0.023  -0.027  -0.006
  0.160  -0.023   0.010   0.012   0.003
  0.182  -0.027   0.012   0.013   0.003
  0.044  -0.006   0.003   0.003   0.001


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


    CHARGE:  cpu time      0.1451: real time      0.1451
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1113: real time      0.1114
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1181: real time      0.1182
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.22586     4.05918     6.01948     1.84653     7.64854     2.09598
  Hartree     7.51169     8.55363     8.87863     0.29972     1.24140     0.34021
  E(xc)      -5.60304    -5.51176    -5.48329     0.02704     0.11203     0.03070
  Local     -14.26483   -19.75307   -21.46489    -1.60157    -6.63371    -1.81791
  n-local    -4.62883    -4.85383    -4.92406    -0.06668    -0.27620    -0.07568
  augment     0.23145     0.22074     0.21738    -0.00318    -0.01316    -0.00360
  Kinetic    18.85190    15.99463    15.10337    -0.84642    -3.50620    -0.96077
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11778    -1.28074    -1.64364    -0.34456    -1.42730    -0.39108
  in kB      -0.18871    -2.05197    -2.63340    -0.55205    -2.28679    -0.62659
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.186      -2.011      -2.598      -0.541      -2.325      -0.637

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

  length of vectors
    10.000000000 10.000000000 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 0.114E+02 0.130E+02   -.316E+01 -.115E+02 -.131E+02   0.612E+00 0.223E+01 0.253E+01   0.446E-05 0.252E-04 -.628E-05
   -.314E+01 -.114E+02 -.130E+02   0.316E+01 0.115E+02 0.131E+02   -.612E+00 -.223E+01 -.253E+01   -.126E-06 -.905E-05 0.208E-04
 -----------------------------------------------------------------------------------------------
   -.401E-05 -.197E-04 -.217E-04   0.000E+00 0.000E+00 0.000E+00   0.204E-06 -.664E-06 -.315E-06   0.433E-05 0.162E-04 0.145E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91979      4.70730      4.66775         0.589761      2.151583      2.442496
      5.08021      5.29270      5.33225        -0.589760     -2.151587     -2.442503
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000004     -0.000007


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441073 eV

  energy  without entropy=       -6.48441073  energy(sigma->0) =       -6.48441073
 d Force = 0.1529047E-05[-0.440E-03, 0.443E-03]  d Energy =-0.7558681E-06 0.228E-05
 d Force = 0.4150284E-05[ 0.237E-02,-0.236E-02]  d Ewald  = 0.4150410E-05-0.126E-09
 


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


    POTLOK:  cpu time      0.1535: real time      0.1536


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484411  see above
  kinetic energy EKIN   =         0.024805
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.85 K)
  nose potential ES     =        -0.000496
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460071 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0718: real time      0.0719
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3287: real time      1.3307


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0735
    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      0.1167: real time      0.1167
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4256: real time      0.4257

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3267597E-05  (-0.1656871E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.34089E-04    rms(broyden)= 0.34048E-04
  rms(prec ) = 0.65338E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280227
  -Hartree energ DENC   =       -24.94417885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599132
  PAW double counting   =        15.51783209      -15.55366116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31688515
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441305 eV

  energy without entropy =       -6.48441305  energy(sigma->0) =       -6.48441305


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0547
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1624: real time      0.1626

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6971267E-06  (-0.3465822E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280227
  -Hartree energ DENC   =       -24.94414303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598690
  PAW double counting   =        15.51767461      -15.55350357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31691736
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441374 eV

  energy without entropy =       -6.48441374  energy(sigma->0) =       -6.48441374


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4163     alpha+bet : -0.0552

 val. band max:       -9.6584586778   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2075973443   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4508613335
 Fermi energy:        -9.5845115465

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2076      0.00000
      3      -0.1832      0.00000
      4       0.8887      0.00000
      5       0.9002      0.00000
      6       1.3246      0.00000
      7       1.3468      0.00000
      8       1.3965      0.00000
      9       1.7352      0.00000
     10       2.2323      0.00000
     11       2.2409      0.00000
     12       2.6446      0.00000
     13       2.6717      0.00000
     14       2.7191      0.00000
     15       2.8102      0.00000
     16       2.8396      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.004  -0.001
 -4.032  -6.860  -0.007  -0.008  -0.002
 -0.004  -0.007  -0.339   0.005   0.001
 -0.004  -0.008   0.005  -0.338   0.001
 -0.001  -0.002   0.001   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368   0.163   0.179   0.045
 -0.368   0.054  -0.024  -0.026  -0.007
  0.163  -0.024   0.011   0.012   0.003
  0.179  -0.026   0.012   0.013   0.003
  0.045  -0.007   0.003   0.003   0.001


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


    CHARGE:  cpu time      0.1454: real time      0.1454
    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      0.1112
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1182: real time      0.1182
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.20672     4.31495     5.74457     1.91591     7.66786     2.10116
  Hartree     7.51487     8.59603     8.83306     0.31098     1.24454     0.34105
  E(xc)      -5.60277    -5.50805    -5.48727     0.02806     0.11231     0.03077
  Local     -14.28155   -19.97641   -21.22483    -1.66175    -6.65047    -1.82241
  n-local    -4.62952    -4.86299    -4.91421    -0.06919    -0.27690    -0.07587
  augment     0.23141     0.22032     0.21787    -0.00330    -0.01319    -0.00361
  Kinetic    18.84319    15.87836    15.22834    -0.87822    -3.51507    -0.96315
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12135    -1.32806    -1.59274    -0.35750    -1.43092    -0.39205
  in kB      -0.19442    -2.12778    -2.55186    -0.57277    -2.29258    -0.62814
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.191      -2.088      -2.515      -0.562      -2.331      -0.639

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.320E+01 0.117E+02 0.128E+02   -.322E+01 -.117E+02 -.129E+02   0.623E+00 0.227E+01 0.249E+01   -.937E-05 -.295E-04 -.548E-04
   -.320E+01 -.117E+02 -.128E+02   0.322E+01 0.117E+02 0.129E+02   -.623E+00 -.227E+01 -.249E+01   -.169E-04 -.708E-04 -.522E-04
 -----------------------------------------------------------------------------------------------
   0.347E-04 0.132E-03 0.155E-03   0.000E+00 0.000E+00 0.000E+00   0.189E-05 0.890E-05 0.108E-04   -.262E-04 -.100E-03 -.107E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91830      4.70184      4.67301         0.600692      2.191735      2.403875
      5.08170      5.29816      5.32699        -0.600682     -2.191695     -2.403816
 -----------------------------------------------------------------------------------
    total drift:                                0.000010      0.000041      0.000059


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441374 eV

  energy  without entropy=       -6.48441374  energy(sigma->0) =       -6.48441374
 d Force = 0.1633873E-05[-0.437E-03, 0.440E-03]  d Energy = 0.3014192E-05-0.138E-05
 d Force = 0.3344075E-05[ 0.235E-02,-0.235E-02]  d Ewald  = 0.3344083E-05-0.825E-11
 


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


    POTLOK:  cpu time      0.1547: real time      0.1548


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484414  see above
  kinetic energy EKIN   =         0.024661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.18 K)
  nose potential ES     =        -0.000344
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460073 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0720: real time      0.0720
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3294: real time      1.3313


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0749
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0498: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1189: real time      0.1189
    MIXING:  cpu time      0.1191: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4290: real time      0.4292

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3620497E-05  (-0.1694284E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.49459E-04    rms(broyden)= 0.49430E-04
  rms(prec ) = 0.68962E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279974
  -Hartree energ DENC   =       -24.94397337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596858
  PAW double counting   =        15.51745116      -15.55327952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706968
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441667 eV

  energy without entropy =       -6.48441667  energy(sigma->0) =       -6.48441667


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1627: real time      0.1629

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3049119E-06  (-0.8428724E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279974
  -Hartree energ DENC   =       -24.94398403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597010
  PAW double counting   =        15.51762083      -15.55344936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706068
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441697 eV

  energy without entropy =       -6.48441697  energy(sigma->0) =       -6.48441697


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0599
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4142     alpha+bet : -0.0552

 val. band max:       -9.6585303411   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2075322877   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4509980534
 Fermi energy:        -9.5845555511

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2075      0.00000
      3      -0.1805      0.00000
      4       0.8896      0.00000
      5       0.9028      0.00000
      6       1.3322      0.00000
      7       1.3503      0.00000
      8       1.3934      0.00000
      9       1.7320      0.00000
     10       2.2351      0.00000
     11       2.2424      0.00000
     12       2.6426      0.00000
     13       2.6720      0.00000
     14       2.7226      0.00000
     15       2.8173      0.00000
     16       2.8443      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.004  -0.001
 -4.032  -6.860  -0.007  -0.008  -0.002
 -0.004  -0.007  -0.339   0.005   0.001
 -0.004  -0.008   0.005  -0.338   0.001
 -0.001  -0.002   0.001   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.166   0.176   0.045
 -0.368   0.054  -0.024  -0.026  -0.007
  0.166  -0.024   0.011   0.012   0.003
  0.176  -0.026   0.012   0.012   0.003
  0.045  -0.007   0.003   0.003   0.001


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


    CHARGE:  cpu time      0.1438: real time      0.1440
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1186: real time      0.1186
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.18760     4.57053     5.46987     1.98523     7.67813     2.10385
  Hartree     7.51806     8.63842     8.78753     0.32224     1.24621     0.34149
  E(xc)      -5.60247    -5.50431    -5.49125     0.02908     0.11246     0.03081
  Local     -14.29827   -20.19962   -20.98497    -1.72187    -6.65939    -1.82475
  n-local    -4.63022    -4.87216    -4.90438    -0.07169    -0.27727    -0.07597
  augment     0.23137     0.21990     0.21835    -0.00341    -0.01321    -0.00362
  Kinetic    18.83455    15.76220    15.35329    -0.91000    -3.51979    -0.96438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12484    -1.37531    -1.54182    -0.37043    -1.43285    -0.39257
  in kB      -0.20001    -2.20349    -2.47027    -0.59349    -2.29569    -0.62897
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.197      -2.165      -2.432      -0.583      -2.334      -0.639

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.325E+01 0.119E+02 0.126E+02   -.328E+01 -.120E+02 -.127E+02   0.634E+00 0.231E+01 0.245E+01   0.200E-04 0.783E-04 0.730E-04
   -.325E+01 -.119E+02 -.126E+02   0.328E+01 0.120E+02 0.127E+02   -.634E+00 -.231E+01 -.245E+01   0.250E-04 0.902E-04 0.113E-03
 -----------------------------------------------------------------------------------------------
   -.623E-04 -.231E-03 -.246E-03   0.000E+00 0.000E+00 0.000E+00   -.445E-05 -.177E-04 -.167E-04   0.449E-04 0.168E-03 0.186E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91684      4.69648      4.67835         0.611411      2.231097      2.364528
      5.08316      5.30352      5.32165        -0.611433     -2.231177     -2.364605
 -----------------------------------------------------------------------------------
    total drift:                               -0.000022     -0.000080     -0.000077


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441697 eV

  energy  without entropy=       -6.48441697  energy(sigma->0) =       -6.48441697
 d Force = 0.1194547E-05[-0.435E-03, 0.438E-03]  d Energy = 0.3228282E-05-0.203E-05
 d Force = 0.2536090E-05[ 0.234E-02,-0.233E-02]  d Ewald  = 0.2535980E-05 0.110E-09
 


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


    POTLOK:  cpu time      0.1559: real time      0.1560


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484417  see above
  kinetic energy EKIN   =         0.024537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.74 K)
  nose potential ES     =        -0.000212
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.992
    WAVPRE:  cpu time      0.0722: real time      0.0722
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3340: real time      1.3360


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1195: real time      0.1195
    MIXING:  cpu time      0.1177: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      0.4287: real time      0.4289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6522682E-06  (-0.1993773E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.58590E-04    rms(broyden)= 0.58563E-04
  rms(prec ) = 0.79597E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279801
  -Hartree energ DENC   =       -24.94395050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597768
  PAW double counting   =        15.51833063      -15.55415997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709959
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441732 eV

  energy without entropy =       -6.48441732  energy(sigma->0) =       -6.48441732


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1633: real time      0.1634

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2803091E-06  (-0.4027189E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279801
  -Hartree energ DENC   =       -24.94396293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597826
  PAW double counting   =        15.51827085      -15.55410009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708812
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441760 eV

  energy without entropy =       -6.48441760  energy(sigma->0) =       -6.48441760


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4228     alpha+bet : -0.0552

 val. band max:       -9.6585440580   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2070531957   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4514908623
 Fermi energy:        -9.5845254268

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2071      0.00000
      3      -0.1864      0.00000
      4       0.8874      0.00000
      5       0.9001      0.00000
      6       1.3298      0.00000
      7       1.3471      0.00000
      8       1.3713      0.00000
      9       1.7185      0.00000
     10       2.2175      0.00000
     11       2.2288      0.00000
     12       2.6392      0.00000
     13       2.6665      0.00000
     14       2.7154      0.00000
     15       2.8130      0.00000
     16       2.8516      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.004  -0.001
 -4.032  -6.860  -0.007  -0.008  -0.002
 -0.004  -0.007  -0.339   0.005   0.001
 -0.004  -0.008   0.005  -0.338   0.001
 -0.001  -0.002   0.001   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368   0.169   0.173   0.046
 -0.368   0.054  -0.025  -0.025  -0.007
  0.169  -0.025   0.011   0.012   0.003
  0.173  -0.025   0.012   0.012   0.003
  0.046  -0.007   0.003   0.003   0.001


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


    CHARGE:  cpu time      0.1424: real time      0.1424
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1186: real time      0.1186
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.16851     4.82570     5.19561     2.05444     7.67942     2.10408
  Hartree     7.52123     8.68074     8.74206     0.33347     1.24642     0.34153
  E(xc)      -5.60220    -5.50062    -5.49524     0.03009     0.11248     0.03082
  Local     -14.31494   -20.42246   -20.74548    -1.78189    -6.66051    -1.82495
  n-local    -4.63091    -4.88130    -4.89455    -0.07419    -0.27732    -0.07598
  augment     0.23133     0.21947     0.21883    -0.00353    -0.01321    -0.00362
  Kinetic    18.82587    15.64618    15.47801    -0.94172    -3.52038    -0.96449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12839    -1.42255    -1.49102    -0.38334    -1.43309    -0.39261
  in kB      -0.20571    -2.27918    -2.38888    -0.61418    -2.29606    -0.62904
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.203      -2.243      -2.350      -0.604      -2.334      -0.639

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.331E+01 0.121E+02 0.124E+02   -.333E+01 -.122E+02 -.125E+02   0.645E+00 0.235E+01 0.241E+01   -.258E-04 -.974E-04 -.982E-04
   -.331E+01 -.121E+02 -.124E+02   0.333E+01 0.122E+02 0.125E+02   -.645E+00 -.235E+01 -.241E+01   -.284E-04 -.101E-03 -.115E-03
 -----------------------------------------------------------------------------------------------
   0.736E-04 0.273E-03 0.293E-03   0.000E+00 0.000E+00 0.000E+00   0.443E-05 0.177E-04 0.221E-04   -.542E-04 -.198E-03 -.214E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91540      4.69123      4.68377         0.621974      2.269852      2.324730
      5.08460      5.30877      5.31623        -0.621950     -2.269760     -2.324628
 -----------------------------------------------------------------------------------
    total drift:                                0.000024      0.000092      0.000102


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441760 eV

  energy  without entropy=       -6.48441760  energy(sigma->0) =       -6.48441760
 d Force = 0.3593863E-06[-0.434E-03, 0.435E-03]  d Energy = 0.6276655E-06-0.268E-06
 d Force = 0.1729082E-05[ 0.233E-02,-0.232E-02]  d Ewald  = 0.1728856E-05 0.227E-09
 


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


    POTLOK:  cpu time      0.1540: real time      0.1541


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484418  see above
  kinetic energy EKIN   =         0.024433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.53 K)
  nose potential ES     =        -0.000102
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
    WAVPRE:  cpu time      0.0727: real time      0.0728
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3320: real time      1.3339


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0737
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0501: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1160: real time      0.1160
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4253: real time      0.4254

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6327943E-05  (-0.1839341E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.52653E-04    rms(broyden)= 0.52614E-04
  rms(prec ) = 0.90304E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279708
  -Hartree energ DENC   =       -24.94383943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597539
  PAW double counting   =        15.51823288      -15.55406191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720143
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441099 eV

  energy without entropy =       -6.48441099  energy(sigma->0) =       -6.48441099


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0425: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1192: real time      0.1192
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.4013: real time      0.4015

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1220630E-05  (-0.1450842E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.30727E-04    rms(broyden)= 0.30724E-04
  rms(prec ) = 0.64456E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1313
  2.1313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279708
  -Hartree energ DENC   =       -24.94384951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597364
  PAW double counting   =        15.51821335      -15.55404229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719092
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441221 eV

  energy without entropy =       -6.48441221  energy(sigma->0) =       -6.48441221


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0663: 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      0.1256: real time      0.1256
    MIXING:  cpu time      0.1226: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4124: real time      0.4126

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2415724E-05  (-0.3519926E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.13609E-04    rms(broyden)= 0.13608E-04
  rms(prec ) = 0.41304E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4406
  1.4406  1.4406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279708
  -Hartree energ DENC   =       -24.94389862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597449
  PAW double counting   =        15.51817980      -15.55400879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714501
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441463 eV

  energy without entropy =       -6.48441463  energy(sigma->0) =       -6.48441463


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    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
    --------------------------------------------
      LOOP:  cpu time      0.1705: real time      0.1705

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8459884E-06  (-0.5294041E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279708
  -Hartree energ DENC   =       -24.94391674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597480
  PAW double counting   =        15.51816782      -15.55399681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712804
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441547 eV

  energy without entropy =       -6.48441547  energy(sigma->0) =       -6.48441547


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4251     alpha+bet : -0.0552

 val. band max:       -9.6585640213   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064906019   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520734194
 Fermi energy:        -9.5845559373

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2065      0.00000
      3      -0.1889      0.00000
      4       0.8866      0.00000
      5       0.8978      0.00000
      6       1.3243      0.00000
      7       1.3421      0.00000
      8       1.3717      0.00000
      9       1.7220      0.00000
     10       2.2097      0.00000
     11       2.2283      0.00000
     12       2.6421      0.00000
     13       2.6682      0.00000
     14       2.7108      0.00000
     15       2.8052      0.00000
     16       2.8498      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.004  -0.001
 -4.032  -6.860  -0.008  -0.007  -0.002
 -0.004  -0.008  -0.339   0.005   0.001
 -0.004  -0.007   0.005  -0.339   0.001
 -0.001  -0.002   0.001   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.171   0.170   0.047
 -0.368   0.054  -0.025  -0.025  -0.007
  0.171  -0.025   0.012   0.012   0.003
  0.170  -0.025   0.012   0.011   0.003
  0.047  -0.007   0.003   0.003   0.001


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


    CHARGE:  cpu time      0.1380: real time      0.1381
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1112: real time      0.1113
    FORHAR:  cpu time      0.0161: real time      0.0162
    MIXING:  cpu time      0.1194: real time      0.1195
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.14947     5.08028     4.92199     2.12347     7.67177     2.10186
  Hartree     7.52439     8.72296     8.69670     0.34467     1.24518     0.34117
  E(xc)      -5.60192    -5.49691    -5.49921     0.03110     0.11237     0.03078
  Local     -14.33158   -20.64478   -20.50654    -1.84177    -6.65388    -1.82303
  n-local    -4.63160    -4.89042    -4.88475    -0.07668    -0.27704    -0.07590
  augment     0.23130     0.21903     0.21930    -0.00365    -0.01319    -0.00361
  Kinetic    18.81722    15.53043    15.60244    -0.97337    -3.51687    -0.96347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13191    -1.46968    -1.44033    -0.39623    -1.43166    -0.39219
  in kB      -0.21134    -2.35469    -2.30767    -0.63483    -2.29378    -0.62836
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.209      -2.319      -2.267      -0.625      -2.331      -0.639

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.336E+01 0.123E+02 0.122E+02   -.339E+01 -.124E+02 -.122E+02   0.656E+00 0.239E+01 0.237E+01   0.673E-07 -.393E-05 0.154E-04
   -.336E+01 -.123E+02 -.122E+02   0.339E+01 0.124E+02 0.122E+02   -.656E+00 -.239E+01 -.237E+01   0.298E-05 0.168E-04 0.601E-06
 -----------------------------------------------------------------------------------------------
   -.250E-05 -.116E-04 -.169E-04   0.000E+00 0.000E+00 0.000E+00   -.165E-06 -.139E-05 -.255E-05   0.305E-05 0.129E-04 0.160E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91400      4.68607      4.68927         0.632299      2.307714      2.284225
      5.08600      5.31393      5.31073        -0.632299     -2.307714     -2.284229
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441547 eV

  energy  without entropy=       -6.48441547  energy(sigma->0) =       -6.48441547
 d Force =-0.1553624E-06[-0.433E-03, 0.432E-03]  d Energy =-0.2125910E-05 0.197E-05
 d Force = 0.9256098E-06[ 0.232E-02,-0.232E-02]  d Ewald  = 0.9252710E-06 0.339E-09
 


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


    POTLOK:  cpu time      0.1558: real time      0.1559


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484415  see above
  kinetic energy EKIN   =         0.024350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.57 K)
  nose potential ES     =        -0.000014
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460073 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0719: real time      0.0719
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.1458: real time      2.1479


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0748
    SETDIJ:  cpu time      0.0660: 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      0.1164: real time      0.1164
    MIXING:  cpu time      0.1196: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4270: real time      0.4272

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3014352E-06  (-0.1004575E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.29143E-04    rms(broyden)= 0.29100E-04
  rms(prec ) = 0.64931E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279695
  -Hartree energ DENC   =       -24.94422027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598824
  PAW double counting   =        15.51770591      -15.55353475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31683684
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441433 eV

  energy without entropy =       -6.48441433  energy(sigma->0) =       -6.48441433


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1648: real time      0.1648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6192220E-06  (-0.2170150E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279695
  -Hartree energ DENC   =       -24.94420350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598778
  PAW double counting   =        15.51777080      -15.55359963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31685378
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441494 eV

  energy without entropy =       -6.48441494  energy(sigma->0) =       -6.48441494


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4143     alpha+bet : -0.0552

 val. band max:       -9.6584268880   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2073110069   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4511158811
 Fermi energy:        -9.5844588005

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2073      0.00000
      3      -0.1818      0.00000
      4       0.8889      0.00000
      5       0.8983      0.00000
      6       1.3243      0.00000
      7       1.3465      0.00000
      8       1.4015      0.00000
      9       1.7405      0.00000
     10       2.2378      0.00000
     11       2.2464      0.00000
     12       2.6469      0.00000
     13       2.6744      0.00000
     14       2.7172      0.00000
     15       2.8100      0.00000
     16       2.8432      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.004  -0.001
 -4.032  -6.860  -0.008  -0.007  -0.002
 -0.004  -0.008  -0.338   0.005   0.001
 -0.004  -0.007   0.005  -0.339   0.001
 -0.001  -0.002   0.001   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368   0.174   0.167   0.048
 -0.368   0.054  -0.025  -0.024  -0.007
  0.174  -0.025   0.012   0.012   0.003
  0.167  -0.024   0.012   0.011   0.003
  0.048  -0.007   0.003   0.003   0.001


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


    CHARGE:  cpu time      0.1352: real time      0.1352
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1110: real time      0.1110
    FORHAR:  cpu time      0.0158: real time      0.0158
    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      -2.13050     5.33409     4.64920     2.19228     7.65524     2.09720
  Hartree     7.52750     8.76498     8.65145     0.35584     1.24249     0.34041
  E(xc)      -5.60166    -5.49324    -5.50320     0.03211     0.11213     0.03072
  Local     -14.34811   -20.86636   -20.26830    -1.90144    -6.63952    -1.81899
  n-local    -4.63226    -4.89950    -4.87497    -0.07916    -0.27644    -0.07573
  augment     0.23127     0.21859     0.21976    -0.00377    -0.01317    -0.00360
  Kinetic    18.80852    15.41501    15.72633    -1.00492    -3.50928    -0.96133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13550    -1.51669    -1.38998    -0.40906    -1.42855    -0.39132
  in kB      -0.21710    -2.43001    -2.22699    -0.65539    -2.28880    -0.62696
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.215      -2.396      -2.186      -0.646      -2.326      -0.637

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.342E+01 0.125E+02 0.119E+02   -.344E+01 -.126E+02 -.120E+02   0.666E+00 0.243E+01 0.233E+01   -.921E-05 -.298E-04 -.585E-04
   -.342E+01 -.125E+02 -.119E+02   0.344E+01 0.126E+02 0.120E+02   -.666E+00 -.243E+01 -.233E+01   -.156E-04 -.682E-04 -.482E-04
 -----------------------------------------------------------------------------------------------
   0.352E-04 0.136E-03 0.140E-03   0.000E+00 0.000E+00 0.000E+00   0.197E-05 0.947E-05 0.122E-04   -.248E-04 -.980E-04 -.107E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91262      4.68102      4.69485         0.642434      2.344920      2.243121
      5.08738      5.31898      5.30515        -0.642421     -2.344873     -2.243075
 -----------------------------------------------------------------------------------
    total drift:                                0.000012      0.000047      0.000046


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441494 eV

  energy  without entropy=       -6.48441494  energy(sigma->0) =       -6.48441494
 d Force =-0.7231301E-06[-0.432E-03, 0.431E-03]  d Energy =-0.5282016E-06-0.195E-06
 d Force = 0.1280196E-06[ 0.231E-02,-0.231E-02]  d Ewald  = 0.1275654E-06 0.454E-09
 


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


    POTLOK:  cpu time      0.1537: real time      0.1537


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484415  see above
  kinetic energy EKIN   =         0.024291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.88 K)
  nose potential ES     =         0.000048
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460073 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.996
    WAVPRE:  cpu time      0.0722: real time      0.0722
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3249: real time      1.3266


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0869
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1247: real time      0.1247
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4462: real time      0.4464

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4371725E-05  (-0.1496064E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.55231E-04    rms(broyden)= 0.55206E-04
  rms(prec ) = 0.10197E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279762
  -Hartree energ DENC   =       -24.94424308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598859
  PAW double counting   =        15.51752357      -15.55335177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31681132
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440995 eV

  energy without entropy =       -6.48440995  energy(sigma->0) =       -6.48440995


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1179: real time      0.1179
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4008: real time      0.4010

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1095807E-05  (-0.3421253E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.34703E-04    rms(broyden)= 0.34700E-04
  rms(prec ) = 0.78097E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3893
  2.3893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279762
  -Hartree energ DENC   =       -24.94422250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598773
  PAW double counting   =        15.51748677      -15.55331519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31683190
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441105 eV

  energy without entropy =       -6.48441105  energy(sigma->0) =       -6.48441105


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0555
    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      0.1160: real time      0.1161
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4067: real time      0.4068

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2394399E-05  (-0.4730289E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.20105E-04    rms(broyden)= 0.20104E-04
  rms(prec ) = 0.51553E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5746
  1.5746  1.5746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279762
  -Hartree energ DENC   =       -24.94417230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598615
  PAW double counting   =        15.51746979      -15.55329855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31688258
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441344 eV

  energy without entropy =       -6.48441344  energy(sigma->0) =       -6.48441344


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




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    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
    --------------------------------------------
      LOOP:  cpu time      0.1714: real time      0.1714

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5903047E-06  (-0.1119957E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279762
  -Hartree energ DENC   =       -24.94413540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598233
  PAW double counting   =        15.51748440      -15.55331304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31691637
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441403 eV

  energy without entropy =       -6.48441403  energy(sigma->0) =       -6.48441403


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0598
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4135     alpha+bet : -0.0552

 val. band max:       -9.6584581844   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2071494259   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4513087585
 Fermi energy:        -9.5844842905

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2071      0.00000
      3      -0.1808      0.00000
      4       0.8894      0.00000
      5       0.8987      0.00000
      6       1.3267      0.00000
      7       1.3476      0.00000
      8       1.4015      0.00000
      9       1.7408      0.00000
     10       2.2382      0.00000
     11       2.2469      0.00000
     12       2.6473      0.00000
     13       2.6745      0.00000
     14       2.7174      0.00000
     15       2.8122      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
 -2.340  -4.032  -0.004  -0.004  -0.001
 -4.032  -6.860  -0.008  -0.007  -0.002
 -0.004  -0.008  -0.338   0.005   0.002
 -0.004  -0.007   0.005  -0.339   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.177   0.164   0.049
 -0.368   0.054  -0.026  -0.024  -0.007
  0.177  -0.026   0.012   0.012   0.003
  0.164  -0.024   0.012   0.011   0.003
  0.049  -0.007   0.003   0.003   0.001


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


    CHARGE:  cpu time      0.1540: real time      0.1541
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1218: real time      0.1219
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1193: real time      0.1193
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.11160     5.58696     4.37743     2.26083     7.62986     2.09013
  Hartree     7.53064     8.80691     8.60641     0.36697     1.23837     0.33926
  E(xc)      -5.60138    -5.48956    -5.50713     0.03311     0.11175     0.03061
  Local     -14.36462   -21.08718   -20.03099    -1.96090    -6.61752    -1.81285
  n-local    -4.63294    -4.90856    -4.86523    -0.08164    -0.27553    -0.07548
  augment     0.23124     0.21815     0.22022    -0.00389    -0.01313    -0.00360
  Kinetic    18.79995    15.30006    15.84990    -1.03634    -3.49765    -0.95808
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13898    -1.56349    -1.33966    -0.42185    -1.42383    -0.39001
  in kB      -0.22267    -2.50498    -2.14638    -0.67588    -2.28123    -0.62486
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.220      -2.472      -2.104      -0.667      -2.319      -0.635

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.347E+01 0.127E+02 0.117E+02   -.350E+01 -.128E+02 -.118E+02   0.677E+00 0.247E+01 0.228E+01   0.103E-04 0.446E-04 0.256E-04
   -.347E+01 -.127E+02 -.117E+02   0.350E+01 0.128E+02 0.118E+02   -.677E+00 -.247E+01 -.228E+01   0.662E-05 0.184E-04 0.415E-04
 -----------------------------------------------------------------------------------------------
   -.185E-04 -.673E-04 -.754E-04   0.000E+00 0.000E+00 0.000E+00   -.162E-05 -.621E-05 -.913E-05   0.169E-04 0.630E-04 0.671E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91126      4.67606      4.70052         0.652375      2.381399      2.201390
      5.08874      5.32394      5.29948        -0.652378     -2.381409     -2.201408
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000011     -0.000018


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441403 eV

  energy  without entropy=       -6.48441403  energy(sigma->0) =       -6.48441403
 d Force =-0.1700385E-05[-0.433E-03, 0.429E-03]  d Energy =-0.9104367E-06-0.790E-06
 d Force =-0.6615073E-06[ 0.230E-02,-0.231E-02]  d Ewald  =-0.6620695E-06 0.562E-09
 


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


    POTLOK:  cpu time      0.1551: 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  =        -6.484414  see above
  kinetic energy EKIN   =         0.024254
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.46 K)
  nose potential ES     =         0.000085
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460074 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0005: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0722: real time      0.0722
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      2.1877: real time      2.1902


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0426: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1161: real time      0.1162
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4201: real time      0.4203

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1228800E-04  (-0.2454566E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.73223E-04    rms(broyden)= 0.73210E-04
  rms(prec ) = 0.12228E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279906
  -Hartree energ DENC   =       -24.94370446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597566
  PAW double counting   =        15.51700527      -15.55283486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31732826
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440116 eV

  energy without entropy =       -6.48440116  energy(sigma->0) =       -6.48440116


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1180: real time      0.1180
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4004: real time      0.4005

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1953645E-05  (-0.2769394E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.40260E-04    rms(broyden)= 0.40259E-04
  rms(prec ) = 0.86652E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0396
  2.0396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279906
  -Hartree energ DENC   =       -24.94371860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597187
  PAW double counting   =        15.51704505      -15.55287435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31731257
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440311 eV

  energy without entropy =       -6.48440311  energy(sigma->0) =       -6.48440311


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1186: real time      0.1186
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4034: real time      0.4035

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3664707E-05  (-0.4168985E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.16097E-04    rms(broyden)= 0.16094E-04
  rms(prec ) = 0.57061E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6000
  1.6000  1.6000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279906
  -Hartree energ DENC   =       -24.94379275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597169
  PAW double counting   =        15.51712005      -15.55294912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724214
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440677 eV

  energy without entropy =       -6.48440677  energy(sigma->0) =       -6.48440677


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




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0547
    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      0.1261: real time      0.1262
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4111: real time      0.4113

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4211703E-05  (-0.5575210E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.14025E-04    rms(broyden)= 0.14025E-04
  rms(prec ) = 0.35150E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0495
  3.3401  1.1887  1.6197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279906
  -Hartree energ DENC   =       -24.94390325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597454
  PAW double counting   =        15.51708799      -15.55291703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713871
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441099 eV

  energy without entropy =       -6.48441099  energy(sigma->0) =       -6.48441099


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




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0548
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1233: real time      0.1233
    MIXING:  cpu time      0.1236: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4104: real time      0.4105

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3160542E-05  (-0.8923205E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.71846E-05    rms(broyden)= 0.71846E-05
  rms(prec ) = 0.99636E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0808
  7.2019  1.0527  2.0344  2.0344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279906
  -Hartree energ DENC   =       -24.94400316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597610
  PAW double counting   =        15.51707105      -15.55289992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704370
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441415 eV

  energy without entropy =       -6.48441415  energy(sigma->0) =       -6.48441415


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




--------------------------------------- Iteration     50(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1722: real time      0.1723

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2683904E-06  (-0.9180425E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279906
  -Hartree energ DENC   =       -24.94400229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597415
  PAW double counting   =        15.51700622      -15.55283503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704296
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441442 eV

  energy without entropy =       -6.48441442  energy(sigma->0) =       -6.48441442


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4053     alpha+bet : -0.0552

 val. band max:       -9.6585214794   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068976618   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4516238176
 Fermi energy:        -9.5844607430

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2069      0.00000
      3      -0.1730      0.00000
      4       0.8915      0.00000
      5       0.9006      0.00000
      6       1.3433      0.00000
      7       1.3561      0.00000
      8       1.4079      0.00000
      9       1.7490      0.00000
     10       2.2451      0.00000
     11       2.2578      0.00000
     12       2.6479      0.00000
     13       2.6759      0.00000
     14       2.7186      0.00000
     15       2.8407      0.00000
     16       2.8588      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.004  -0.001
 -4.032  -6.860  -0.008  -0.007  -0.002
 -0.004  -0.008  -0.338   0.005   0.002
 -0.004  -0.007   0.005  -0.339   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.180   0.160   0.049
 -0.368   0.054  -0.026  -0.023  -0.007
  0.180  -0.026   0.013   0.011   0.004
  0.160  -0.023   0.011   0.010   0.003
  0.049  -0.007   0.004   0.003   0.001


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


    CHARGE:  cpu time      0.1497: real time      0.1499
    FORLOC:  cpu time      0.0093: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1110: real time      0.1110
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1237: 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      -2.09279     5.83873     4.10686     2.32907     7.59569     2.08064
  Hartree     7.53377     8.84867     8.56155     0.37804     1.23283     0.33773
  E(xc)      -5.60110    -5.48590    -5.51105     0.03411     0.11125     0.03047
  Local     -14.38106   -21.30706   -19.79472    -2.02008    -6.58788    -1.80463
  n-local    -4.63362    -4.91759    -4.85554    -0.08410    -0.27429    -0.07514
  augment     0.23120     0.21769     0.22065    -0.00400    -0.01307    -0.00358
  Kinetic    18.79142    15.18561    15.97296    -1.06762    -3.48199    -0.95374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14244    -1.61010    -1.28955    -0.43458    -1.41746    -0.38824
  in kB      -0.22821    -2.57966    -2.06608    -0.69628    -2.27102    -0.62203
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.226      -2.548      -2.022      -0.688      -2.308      -0.632

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

  length of vectors
    10.000000000 10.000000000 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 0.115E+02   -.355E+01 -.130E+02 -.116E+02   0.687E+00 0.251E+01 0.224E+01   0.431E-05 0.161E-04 0.157E-04
   -.352E+01 -.129E+02 -.115E+02   0.355E+01 0.130E+02 0.116E+02   -.687E+00 -.251E+01 -.224E+01   0.407E-05 0.152E-04 0.142E-04
 -----------------------------------------------------------------------------------------------
   -.110E-04 -.405E-04 -.379E-04   0.000E+00 0.000E+00 0.000E+00   -.763E-06 -.295E-05 -.315E-05   0.838E-05 0.313E-04 0.299E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90994      4.67120      4.70627         0.662129      2.417189      2.159110
      5.09006      5.32880      5.29373        -0.662133     -2.417201     -2.159121
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000012     -0.000011


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441442 eV

  energy  without entropy=       -6.48441442  energy(sigma->0) =       -6.48441442
 d Force =-0.2454134E-05[-0.433E-03, 0.428E-03]  d Energy = 0.3806830E-06-0.283E-05
 d Force =-0.1440893E-05[ 0.230E-02,-0.230E-02]  d Ewald  =-0.1441565E-05 0.672E-09
 


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


    POTLOK:  cpu time      0.1541: real time      0.1543


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484414  see above
  kinetic energy EKIN   =         0.024242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.31 K)
  nose potential ES     =         0.000096
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
    WAVPRE:  cpu time      0.0720: real time      0.0720
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.9676: real time      2.9701


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0760
    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      0.1185: real time      0.1186
    MIXING:  cpu time      0.1198: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4312: real time      0.4313

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3570678E-05  (-0.1357322E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.38780E-04    rms(broyden)= 0.38756E-04
  rms(prec ) = 0.53174E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280127
  -Hartree energ DENC   =       -24.94408520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597525
  PAW double counting   =        15.51637798      -15.55220640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31695990
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441058 eV

  energy without entropy =       -6.48441058  energy(sigma->0) =       -6.48441058


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1644: real time      0.1645

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2046427E-06  (-0.1548895E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280127
  -Hartree energ DENC   =       -24.94409601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597840
  PAW double counting   =        15.51636605      -15.55219465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31695226
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441078 eV

  energy without entropy =       -6.48441078  energy(sigma->0) =       -6.48441078


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0597
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4081     alpha+bet : -0.0552

 val. band max:       -9.6584761324   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068568258   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4516193066
 Fermi energy:        -9.5844447580

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2069      0.00000
      3      -0.1758      0.00000
      4       0.8912      0.00000
      5       0.8996      0.00000
      6       1.3337      0.00000
      7       1.3530      0.00000
      8       1.4064      0.00000
      9       1.7475      0.00000
     10       2.2454      0.00000
     11       2.2545      0.00000
     12       2.6499      0.00000
     13       2.6778      0.00000
     14       2.7192      0.00000
     15       2.8209      0.00000
     16       2.8539      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.003  -0.001
 -4.032  -6.860  -0.008  -0.007  -0.002
 -0.004  -0.008  -0.338   0.005   0.002
 -0.003  -0.007   0.005  -0.339   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.182   0.157   0.050
 -0.368   0.054  -0.027  -0.023  -0.007
  0.182  -0.027   0.013   0.011   0.004
  0.157  -0.023   0.011   0.010   0.003
  0.050  -0.007   0.004   0.003   0.001


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


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1113: real time      0.1113
    FORHAR:  cpu time      0.0163: 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      -2.07407     6.08922     3.83765     2.39696     7.55274     2.06876
  Hartree     7.53686     8.89018     8.51692     0.38906     1.22585     0.33580
  E(xc)      -5.60083    -5.48227    -5.51496     0.03510     0.11062     0.03030
  Local     -14.39739   -21.52577   -19.55965    -2.07896    -6.55063    -1.79432
  n-local    -4.63429    -4.92655    -4.84590    -0.08655    -0.27274    -0.07471
  augment     0.23116     0.21724     0.22109    -0.00412    -0.01299    -0.00356
  Kinetic    18.78289    15.07173    16.09529    -1.09874    -3.46229    -0.94829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14593    -1.65648    -1.23979    -0.44725    -1.40943    -0.38602
  in kB      -0.23381    -2.65397    -1.98637    -0.71657    -2.25816    -0.61847
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.232      -2.624      -1.941      -0.708      -2.295      -0.629

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.357E+01 0.130E+02 0.113E+02   -.360E+01 -.131E+02 -.113E+02   0.697E+00 0.254E+01 0.220E+01   0.119E-04 0.530E-04 0.506E-04
   -.357E+01 -.130E+02 -.113E+02   0.360E+01 0.131E+02 0.113E+02   -.697E+00 -.254E+01 -.220E+01   0.849E-05 0.336E-04 0.544E-04
 -----------------------------------------------------------------------------------------------
   -.314E-04 -.123E-03 -.134E-03   0.000E+00 0.000E+00 0.000E+00   -.357E-06 -.434E-05 -.102E-04   0.204E-04 0.866E-04 0.105E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90864      4.66643      4.71211         0.671678      2.452216      2.116206
      5.09136      5.33357      5.28789        -0.671689     -2.452257     -2.116245
 -----------------------------------------------------------------------------------
    total drift:                               -0.000011     -0.000041     -0.000039


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441078 eV

  energy  without entropy=       -6.48441078  energy(sigma->0) =       -6.48441078
 d Force =-0.2617409E-05[-0.432E-03, 0.427E-03]  d Energy =-0.3634425E-05 0.102E-05
 d Force =-0.2208142E-05[ 0.230E-02,-0.231E-02]  d Ewald  =-0.2208924E-05 0.782E-09
 


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


    POTLOK:  cpu time      0.1530: real time      0.1530


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484411  see above
  kinetic energy EKIN   =         0.024254
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.46 K)
  nose potential ES     =         0.000080
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460076 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      0.0720: real time      0.0720
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3302: real time      1.3320


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1175: real time      0.1176
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4271: real time      0.4273

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4198636E-05  (-0.1392584E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.20730E-04    rms(broyden)= 0.20664E-04
  rms(prec ) = 0.56213E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280423
  -Hartree energ DENC   =       -24.94422641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598784
  PAW double counting   =        15.51551191      -15.55134051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31682987
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440638 eV

  energy without entropy =       -6.48440638  energy(sigma->0) =       -6.48440638


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1651: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5311288E-06  (-0.9765213E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280423
  -Hartree energ DENC   =       -24.94418321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598361
  PAW double counting   =        15.51549587      -15.55132443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31686940
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440691 eV

  energy without entropy =       -6.48440691  energy(sigma->0) =       -6.48440691


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0597       2 -41.0598
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4127     alpha+bet : -0.0552

 val. band max:       -9.6584347015   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2070499543   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4513847471
 Fermi energy:        -9.5844445518

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2070      0.00000
      3      -0.1802      0.00000
      4       0.8894      0.00000
      5       0.8977      0.00000
      6       1.3259      0.00000
      7       1.3481      0.00000
      8       1.4037      0.00000
      9       1.7420      0.00000
     10       2.2417      0.00000
     11       2.2492      0.00000
     12       2.6478      0.00000
     13       2.6759      0.00000
     14       2.7168      0.00000
     15       2.8124      0.00000
     16       2.8469      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.003  -0.001
 -4.032  -6.860  -0.008  -0.007  -0.002
 -0.004  -0.008  -0.338   0.005   0.002
 -0.003  -0.007   0.005  -0.340   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.185   0.154   0.051
 -0.368   0.054  -0.027  -0.023  -0.007
  0.185  -0.027   0.014   0.011   0.004
  0.154  -0.023   0.011   0.009   0.003
  0.051  -0.007   0.004   0.003   0.001


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


    CHARGE:  cpu time      0.1367: real time      0.1367
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1104: real time      0.1104
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1201: real time      0.1202
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.05547     6.33827     3.57000     2.46445     7.50104     2.05448
  Hartree     7.53993     8.93145     8.47254     0.40001     1.21746     0.33348
  E(xc)      -5.60057    -5.47866    -5.51886     0.03609     0.10987     0.03009
  Local     -14.41363   -21.74324   -19.32591    -2.13749    -6.50578    -1.78194
  n-local    -4.63495    -4.93547    -4.83630    -0.08898    -0.27087    -0.07419
  augment     0.23112     0.21681     0.22154    -0.00424    -0.01290    -0.00353
  Kinetic    18.77441    14.95849    16.21695    -1.12968    -3.43858    -0.94174
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14941    -1.70260    -1.19030    -0.45984    -1.39977    -0.38335
  in kB      -0.23938    -2.72787    -1.90708    -0.73674    -2.24268    -0.61420
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.237      -2.699      -1.860      -0.729      -2.279      -0.624

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.362E+01 0.132E+02 0.110E+02   -.365E+01 -.133E+02 -.111E+02   0.706E+00 0.258E+01 0.215E+01   -.683E-05 -.193E-04 -.376E-04
   -.362E+01 -.132E+02 -.110E+02   0.365E+01 0.133E+02 0.111E+02   -.706E+00 -.258E+01 -.215E+01   -.120E-04 -.527E-04 -.272E-04
 -----------------------------------------------------------------------------------------------
   0.271E-04 0.990E-04 0.859E-04   0.000E+00 0.000E+00 0.000E+00   0.221E-05 0.770E-05 0.752E-05   -.188E-04 -.720E-04 -.647E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90736      4.66175      4.71803         0.681040      2.486563      2.072743
      5.09264      5.33825      5.28197        -0.681029     -2.486528     -2.072714
 -----------------------------------------------------------------------------------
    total drift:                                0.000010      0.000035      0.000029


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440691 eV

  energy  without entropy=       -6.48440691  energy(sigma->0) =       -6.48440691
 d Force =-0.2052210E-05[-0.432E-03, 0.428E-03]  d Energy =-0.3872149E-05 0.182E-05
 d Force =-0.2961328E-05[ 0.230E-02,-0.231E-02]  d Ewald  =-0.2962215E-05 0.887E-09
 


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


    POTLOK:  cpu time      0.1565: real time      0.1565


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484407  see above
  kinetic energy EKIN   =         0.024292
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.89 K)
  nose potential ES     =         0.000038
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460074 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0005: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.002
    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      1.3306: real time      1.3324


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1170: real time      0.1170
    MIXING:  cpu time      0.1180: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time      0.4202: real time      0.4203

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4276423E-06  (-0.1506278E-05)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.47505E-04    rms(broyden)= 0.47477E-04
  rms(prec ) = 0.69936E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280794
  -Hartree energ DENC   =       -24.94410731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597979
  PAW double counting   =        15.51478724      -15.55061584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31694506
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440680 eV

  energy without entropy =       -6.48440680  energy(sigma->0) =       -6.48440680


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1791: real time      0.1793

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2916044E-06  (-0.1546905E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280794
  -Hartree energ DENC   =       -24.94409201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597849
  PAW double counting   =        15.51478766      -15.55061627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31695933
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440710 eV

  energy without entropy =       -6.48440710  energy(sigma->0) =       -6.48440710


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0596
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4104     alpha+bet : -0.0552

 val. band max:       -9.6584796644   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068979578   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515817067
 Fermi energy:        -9.5844751416

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2069      0.00000
      3      -0.1776      0.00000
      4       0.8906      0.00000
      5       0.8997      0.00000
      6       1.3311      0.00000
      7       1.3510      0.00000
      8       1.4041      0.00000
      9       1.7428      0.00000
     10       2.2436      0.00000
     11       2.2512      0.00000
     12       2.6483      0.00000
     13       2.6767      0.00000
     14       2.7194      0.00000
     15       2.8171      0.00000
     16       2.8493      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.003  -0.001
 -4.032  -6.860  -0.008  -0.007  -0.002
 -0.004  -0.008  -0.337   0.005   0.002
 -0.003  -0.007   0.005  -0.340   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.187   0.151   0.051
 -0.368   0.054  -0.027  -0.022  -0.007
  0.187  -0.027   0.014   0.011   0.004
  0.151  -0.022   0.011   0.009   0.003
  0.051  -0.007   0.004   0.003   0.001


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


    CHARGE:  cpu time      0.1371: real time      0.1378
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1199: real time      0.1199
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.03699     6.58573     3.30407     2.53149     7.44060     2.03781
  Hartree     7.54301     8.97250     8.42845     0.41090     1.20765     0.33077
  E(xc)      -5.60029    -5.47505    -5.52273     0.03708     0.10898     0.02985
  Local     -14.42978   -21.95935   -19.09369    -2.19564    -6.45336    -1.76748
  n-local    -4.63562    -4.94434    -4.82678    -0.09141    -0.26869    -0.07359
  augment     0.23109     0.21639     0.22199    -0.00435    -0.01280    -0.00350
  Kinetic    18.76603    14.84599    16.33790    -1.16042    -3.41088    -0.93409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15280    -1.74840    -1.14104    -0.47235    -1.38850    -0.38024
  in kB      -0.24482    -2.80124    -1.82815    -0.75679    -2.22463    -0.60922
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.243      -2.773      -1.780      -0.749      -2.261      -0.619

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

  length of vectors
    10.000000000 10.000000000 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 0.108E+02   -.370E+01 -.135E+02 -.109E+02   0.716E+00 0.261E+01 0.210E+01   0.259E-04 0.960E-04 0.665E-04
   -.367E+01 -.134E+02 -.108E+02   0.370E+01 0.135E+02 0.109E+02   -.716E+00 -.261E+01 -.210E+01   0.227E-04 0.764E-04 0.778E-04
 -----------------------------------------------------------------------------------------------
   -.708E-04 -.250E-03 -.200E-03   0.000E+00 0.000E+00 0.000E+00   -.543E-05 -.181E-04 -.149E-04   0.486E-04 0.172E-03 0.144E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90611      4.65717      4.72404         0.690195      2.520151      2.028574
      5.09389      5.34283      5.27596        -0.690223     -2.520247     -2.028644
 -----------------------------------------------------------------------------------
    total drift:                               -0.000028     -0.000096     -0.000070


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440710 eV

  energy  without entropy=       -6.48440710  energy(sigma->0) =       -6.48440710
 d Force =-0.1134558E-05[-0.432E-03, 0.430E-03]  d Energy = 0.1881178E-06-0.132E-05
 d Force =-0.3698655E-05[ 0.231E-02,-0.231E-02]  d Ewald  =-0.3709418E-05 0.108E-07
 


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


    POTLOK:  cpu time      0.1530: real time      0.1532


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484407  see above
  kinetic energy EKIN   =         0.024354
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.62 K)
  nose potential ES     =        -0.000030
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0726: real time      0.0726
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3325: real time      1.3354


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0747
    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      0.1155: real time      0.1155
    MIXING:  cpu time      0.1173: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time      0.4163: real time      0.4164

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1617780E-05  (-0.1649404E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.55614E-04    rms(broyden)= 0.55586E-04
  rms(prec ) = 0.72913E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281236
  -Hartree energ DENC   =       -24.94396640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597163
  PAW double counting   =        15.51404934      -15.54987809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708369
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440842 eV

  energy without entropy =       -6.48440842  energy(sigma->0) =       -6.48440842


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1789: real time      0.1790

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3381556E-07  (-0.1937295E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281236
  -Hartree energ DENC   =       -24.94396452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597104
  PAW double counting   =        15.51403745      -15.54986617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708504
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440846 eV

  energy without entropy =       -6.48440846  energy(sigma->0) =       -6.48440846


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0597       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4197     alpha+bet : -0.0552

 val. band max:       -9.6585425219   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2072357780   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4513067439
 Fermi energy:        -9.5845869228

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2072      0.00000
      3      -0.1839      0.00000
      4       0.8881      0.00000
      5       0.8987      0.00000
      6       1.3343      0.00000
      7       1.3464      0.00000
      8       1.3782      0.00000
      9       1.7275      0.00000
     10       2.2277      0.00000
     11       2.2358      0.00000
     12       2.6404      0.00000
     13       2.6691      0.00000
     14       2.7147      0.00000
     15       2.8216      0.00000
     16       2.8410      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.003  -0.001
 -4.032  -6.860  -0.008  -0.006  -0.002
 -0.004  -0.008  -0.337   0.005   0.002
 -0.003  -0.006   0.005  -0.340   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.190   0.147   0.052
 -0.368   0.054  -0.028  -0.022  -0.008
  0.190  -0.028   0.014   0.011   0.004
  0.147  -0.022   0.011   0.009   0.003
  0.052  -0.008   0.004   0.003   0.001


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


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1197: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.01865     6.83142     3.04004     2.59806     7.37142     2.01875
  Hartree     7.54606     9.01325     8.38470     0.42170     1.19643     0.32768
  E(xc)      -5.60002    -5.47148    -5.52654     0.03805     0.10797     0.02957
  Local     -14.44581   -22.17392   -18.86315    -2.25338    -6.39337    -1.75095
  n-local    -4.63628    -4.95315    -4.81733    -0.09381    -0.26619    -0.07290
  augment     0.23106     0.21597     0.22245    -0.00447    -0.01268    -0.00347
  Kinetic    18.75772    14.73432    16.45797    -1.19093    -3.37918    -0.92536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15616    -1.79384    -1.09212    -0.48478    -1.37561    -0.37669
  in kB      -0.25020    -2.87405    -1.74978    -0.77670    -2.20397    -0.60353
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.248      -2.847      -1.700      -0.769      -2.240      -0.613

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.372E+01 0.136E+02 0.106E+02   -.375E+01 -.137E+02 -.106E+02   0.725E+00 0.265E+01 0.206E+01   -.278E-04 -.998E-04 -.837E-04
   -.372E+01 -.136E+02 -.106E+02   0.375E+01 0.137E+02 0.106E+02   -.725E+00 -.265E+01 -.206E+01   -.276E-04 -.990E-04 -.782E-04
 -----------------------------------------------------------------------------------------------
   0.804E-04 0.281E-03 0.234E-03   0.000E+00 0.000E+00 0.000E+00   0.599E-05 0.183E-04 0.181E-04   -.555E-04 -.199E-03 -.162E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90489      4.65268      4.73014         0.699208      2.553209      1.983863
      5.09511      5.34732      5.26986        -0.699177     -2.553109     -1.983773
 -----------------------------------------------------------------------------------
    total drift:                                0.000031      0.000100      0.000090


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440846 eV

  energy  without entropy=       -6.48440846  energy(sigma->0) =       -6.48440846
 d Force =-0.2470992E-06[-0.432E-03, 0.432E-03]  d Energy = 0.1359991E-05-0.161E-05
 d Force =-0.4418008E-05[ 0.231E-02,-0.232E-02]  d Ewald  =-0.4419105E-05 0.110E-08
 


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


    POTLOK:  cpu time      0.1541: real time      0.1541


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484408  see above
  kinetic energy EKIN   =         0.024441
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.63 K)
  nose potential ES     =        -0.000123
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.005
    WAVPRE:  cpu time      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3325: real time      1.3342


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0745
    SETDIJ:  cpu time      0.0663: 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      0.1167: real time      0.1167
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.4185: real time      0.4187

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3880436E-05  (-0.1770323E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.45819E-04    rms(broyden)= 0.45771E-04
  rms(prec ) = 0.69850E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281748
  -Hartree energ DENC   =       -24.94380652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596699
  PAW double counting   =        15.51331748      -15.54914632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724008
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440454 eV

  energy without entropy =       -6.48440454  energy(sigma->0) =       -6.48440454


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1716: real time      0.1717

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6974831E-06  (-0.2096208E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281748
  -Hartree energ DENC   =       -24.94382419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596689
  PAW double counting   =        15.51332215      -15.54915092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722308
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440524 eV

  energy without entropy =       -6.48440524  energy(sigma->0) =       -6.48440524


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0599
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4287     alpha+bet : -0.0552

 val. band max:       -9.6586115389   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2067634187   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4518481202
 Fermi energy:        -9.5846488761

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2068      0.00000
      3      -0.1916      0.00000
      4       0.8866      0.00000
      5       0.8976      0.00000
      6       1.3288      0.00000
      7       1.3361      0.00000
      8       1.3615      0.00000
      9       1.7181      0.00000
     10       2.2002      0.00000
     11       2.2189      0.00000
     12       2.6387      0.00000
     13       2.6671      0.00000
     14       2.7093      0.00000
     15       2.8045      0.00000
     16       2.8421      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.003  -0.001
 -4.032  -6.860  -0.008  -0.006  -0.002
 -0.004  -0.008  -0.337   0.005   0.002
 -0.003  -0.006   0.005  -0.340   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.192   0.144   0.053
 -0.368   0.054  -0.028  -0.021  -0.008
  0.192  -0.028   0.015   0.011   0.004
  0.144  -0.021   0.011   0.008   0.003
  0.053  -0.008   0.004   0.003   0.001


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


    CHARGE:  cpu time      0.1383: real time      0.1384
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1193: real time      0.1193
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.00045     7.07517     2.77810     2.66409     7.29351     1.99730
  Hartree     7.54910     9.05368     8.34129     0.43242     1.18379     0.32420
  E(xc)      -5.59975    -5.46793    -5.53034     0.03902     0.10683     0.02925
  Local     -14.46172   -22.38680   -18.63444    -2.31064    -6.32581    -1.73235
  n-local    -4.63694    -4.96189    -4.80796    -0.09619    -0.26338    -0.07213
  augment     0.23104     0.21558     0.22293    -0.00458    -0.01255    -0.00344
  Kinetic    18.74950    14.62353    16.57711    -1.22120    -3.34347    -0.91553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15948    -1.83893    -1.04357    -0.49710    -1.36109    -0.37270
  in kB      -0.25551    -2.94629    -1.67198    -0.79644    -2.18070    -0.59713
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.254      -2.921      -1.621      -0.789      -2.217      -0.607

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.377E+01 0.138E+02 0.103E+02   -.379E+01 -.139E+02 -.104E+02   0.734E+00 0.268E+01 0.201E+01   0.197E-04 0.671E-04 0.653E-04
   -.377E+01 -.138E+02 -.103E+02   0.379E+01 0.139E+02 0.104E+02   -.734E+00 -.268E+01 -.201E+01   0.270E-04 0.104E-03 0.654E-04
 -----------------------------------------------------------------------------------------------
   -.629E-04 -.239E-03 -.183E-03   0.000E+00 0.000E+00 0.000E+00   -.377E-05 -.165E-04 -.135E-04   0.468E-04 0.171E-03 0.131E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90369      4.64829      4.73633         0.707991      2.585422      1.938301
      5.09631      5.35171      5.26367        -0.708010     -2.585507     -1.938367
 -----------------------------------------------------------------------------------
    total drift:                               -0.000020     -0.000085     -0.000066


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440524 eV

  energy  without entropy=       -6.48440524  energy(sigma->0) =       -6.48440524
 d Force = 0.3660840E-06[-0.434E-03, 0.434E-03]  d Energy =-0.3216768E-05 0.358E-05
 d Force =-0.5117121E-05[ 0.232E-02,-0.233E-02]  d Ewald  =-0.5118320E-05 0.120E-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  =        -6.484405  see above
  kinetic energy EKIN   =         0.024551
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.90 K)
  nose potential ES     =        -0.000238
  nose kinetic   EPS    =         0.000019
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460073 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0746: real time      0.0746
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3285: real time      1.3307


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1199: real time      0.1199
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4297: real time      0.4299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2672483E-05  (-0.1502571E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.40700E-04    rms(broyden)= 0.40649E-04
  rms(prec ) = 0.75007E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282327
  -Hartree energ DENC   =       -24.94378747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597129
  PAW double counting   =        15.51272800      -15.54855687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726652
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440187 eV

  energy without entropy =       -6.48440187  energy(sigma->0) =       -6.48440187


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1190: real time      0.1191
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4039: real time      0.4041

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1148968E-05  (-0.8198420E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.23857E-04    rms(broyden)= 0.23853E-04
  rms(prec ) = 0.55502E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0583
  2.0583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282327
  -Hartree energ DENC   =       -24.94382482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597324
  PAW double counting   =        15.51272667      -15.54855554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723228
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440302 eV

  energy without entropy =       -6.48440302  energy(sigma->0) =       -6.48440302


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




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0666
    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      0.1244: real time      0.1244
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4198: real time      0.4200

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2285837E-05  (-0.2685152E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.11550E-04    rms(broyden)= 0.11549E-04
  rms(prec ) = 0.36830E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4502
  1.4502  1.4502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282327
  -Hartree energ DENC   =       -24.94386767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597179
  PAW double counting   =        15.51265548      -15.54848426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719034
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440530 eV

  energy without entropy =       -6.48440530  energy(sigma->0) =       -6.48440530


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




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    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      0.1803: real time      0.1804

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9437056E-06  (-0.4736336E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282327
  -Hartree energ DENC   =       -24.94389425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597235
  PAW double counting   =        15.51264422      -15.54847301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716526
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440625 eV

  energy without entropy =       -6.48440625  energy(sigma->0) =       -6.48440625


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4262     alpha+bet : -0.0552

 val. band max:       -9.6585826306   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2067399752   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4518426554
 Fermi energy:        -9.5846039066

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2067      0.00000
      3      -0.1896      0.00000
      4       0.8871      0.00000
      5       0.8973      0.00000
      6       1.3315      0.00000
      7       1.3376      0.00000
      8       1.3658      0.00000
      9       1.7232      0.00000
     10       2.2037      0.00000
     11       2.2239      0.00000
     12       2.6403      0.00000
     13       2.6687      0.00000
     14       2.7096      0.00000
     15       2.8084      0.00000
     16       2.8449      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.003  -0.001
 -4.032  -6.860  -0.009  -0.006  -0.002
 -0.004  -0.009  -0.337   0.005   0.002
 -0.003  -0.006   0.005  -0.340   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.194   0.141   0.053
 -0.368   0.054  -0.028  -0.021  -0.008
  0.194  -0.028   0.015   0.011   0.004
  0.141  -0.021   0.011   0.008   0.003
  0.053  -0.008   0.004   0.003   0.001


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


    CHARGE:  cpu time      0.1517: real time      0.1517
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1190: real time      0.1190
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.98242     7.31678     2.51846     2.72953     7.20686     1.97346
  Hartree     7.55208     9.09374     8.29823     0.44304     1.16972     0.32033
  E(xc)      -5.59949    -5.46443    -5.53412     0.03998     0.10556     0.02890
  Local     -14.47746   -22.59779   -18.40770    -2.36740    -6.25065    -1.71168
  n-local    -4.63758    -4.97055    -4.79867    -0.09856    -0.26025    -0.07127
  augment     0.23102     0.21518     0.22339    -0.00469    -0.01240    -0.00340
  Kinetic    18.74128    14.51367    16.69515    -1.25121    -3.30374    -0.90460
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16282    -1.88365    -0.99551    -0.50931    -1.34491    -0.36824
  in kB      -0.26087    -3.01795    -1.59498    -0.81601    -2.15478    -0.58999
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.259      -2.993      -1.543      -0.809      -2.191      -0.600

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

  length of vectors
    10.000000000 10.000000000 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 0.101E+02   -.384E+01 -.140E+02 -.101E+02   0.743E+00 0.271E+01 0.196E+01   -.215E-05 -.125E-04 0.140E-05
   -.381E+01 -.139E+02 -.101E+02   0.384E+01 0.140E+02 0.101E+02   -.743E+00 -.271E+01 -.196E+01   0.121E-05 0.903E-05 -.736E-05
 -----------------------------------------------------------------------------------------------
   -.458E-06 0.144E-06 0.599E-05   0.000E+00 0.000E+00 0.000E+00   -.777E-07 0.268E-06 0.158E-05   -.940E-06 -.350E-05 -.596E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90252      4.64398      4.74261         0.716615      2.617094      1.892106
      5.09748      5.35602      5.25739        -0.716617     -2.617097     -1.892104
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000003      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440625 eV

  energy  without entropy=       -6.48440625  energy(sigma->0) =       -6.48440625
 d Force = 0.3080105E-06[-0.436E-03, 0.437E-03]  d Energy = 0.1008544E-05-0.701E-06
 d Force =-0.5793725E-05[ 0.233E-02,-0.234E-02]  d Ewald  =-0.5795023E-05 0.130E-08
 


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


    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  =        -6.484406  see above
  kinetic energy EKIN   =         0.024682
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.42 K)
  nose potential ES     =        -0.000375
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460074 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0723: real time      0.0723
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      2.1858: real time      2.1879


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    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      0.1159: real time      0.1159
    MIXING:  cpu time      0.1181: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      0.4261: real time      0.4261

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2230287E-05  (-0.8438811E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.24767E-04    rms(broyden)= 0.24725E-04
  rms(prec ) = 0.77806E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282972
  -Hartree energ DENC   =       -24.94433937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599184
  PAW double counting   =        15.51171222      -15.54754053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31674338
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440307 eV

  energy without entropy =       -6.48440307  energy(sigma->0) =       -6.48440307


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1638: real time      0.1639

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9365548E-06  (-0.1578059E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282972
  -Hartree energ DENC   =       -24.94430444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599015
  PAW double counting   =        15.51175497      -15.54758333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31677750
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440401 eV

  energy without entropy =       -6.48440401  energy(sigma->0) =       -6.48440401


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0598
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4149     alpha+bet : -0.0552

 val. band max:       -9.6583887505   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068451829   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515435675
 Fermi energy:        -9.5844095822

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2068      0.00000
      3      -0.1826      0.00000
      4       0.8883      0.00000
      5       0.8953      0.00000
      6       1.3200      0.00000
      7       1.3453      0.00000
      8       1.4037      0.00000
      9       1.7383      0.00000
     10       2.2421      0.00000
     11       2.2495      0.00000
     12       2.6473      0.00000
     13       2.6756      0.00000
     14       2.7152      0.00000
     15       2.8057      0.00000
     16       2.8451      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.003  -0.001
 -4.032  -6.860  -0.009  -0.006  -0.002
 -0.004  -0.009  -0.337   0.005   0.002
 -0.003  -0.006   0.005  -0.340   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.197   0.137   0.054
 -0.368   0.054  -0.029  -0.020  -0.008
  0.197  -0.029   0.015   0.011   0.004
  0.137  -0.020   0.011   0.007   0.003
  0.054  -0.008   0.004   0.003   0.001


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


    CHARGE:  cpu time      0.1371: real time      0.1372
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0195: real time      0.0194
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1186: real time      0.1187
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.96457     7.55604     2.26136     2.79433     7.11148     1.94723
  Hartree     7.55499     9.13333     8.25558     0.45355     1.15423     0.31607
  E(xc)      -5.59926    -5.46097    -5.53789     0.04093     0.10416     0.02852
  Local     -14.49300   -22.80663   -18.18315    -2.42359    -6.16790    -1.68892
  n-local    -4.63820    -4.97910    -4.78944    -0.10090    -0.25680    -0.07032
  augment     0.23099     0.21478     0.22383    -0.00480    -0.01223    -0.00335
  Kinetic    18.73307    14.40483    16.81188    -1.28091    -3.26000    -0.89257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16624    -1.92797    -0.94809    -0.52140    -1.32707    -0.36334
  in kB      -0.26634    -3.08895    -1.51901    -0.83537    -2.12620    -0.58213
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.265      -3.065      -1.465      -0.829      -2.162      -0.592

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.386E+01 0.141E+02 0.982E+01   -.388E+01 -.142E+02 -.989E+01   0.752E+00 0.275E+01 0.191E+01   0.143E-04 0.665E-04 0.231E-04
   -.386E+01 -.141E+02 -.982E+01   0.388E+01 0.142E+02 0.989E+01   -.752E+00 -.275E+01 -.191E+01   0.441E-05 0.106E-04 0.404E-04
 -----------------------------------------------------------------------------------------------
   -.285E-04 -.111E-03 -.853E-04   0.000E+00 0.000E+00 0.000E+00   -.191E-05 -.882E-05 -.868E-05   0.188E-04 0.771E-04 0.635E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90137      4.63977      4.74899         0.725039      2.648018      1.845102
      5.09863      5.36023      5.25101        -0.725050     -2.648060     -1.845133
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000042     -0.000030


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440401 eV

  energy  without entropy=       -6.48440401  energy(sigma->0) =       -6.48440401
 d Force =-0.5964121E-06[-0.440E-03, 0.439E-03]  d Energy =-0.2237438E-05 0.164E-05
 d Force =-0.6445151E-05[ 0.234E-02,-0.236E-02]  d Ewald  =-0.6446548E-05 0.140E-08
 


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


    POTLOK:  cpu time      0.1538: real time      0.1538


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484404  see above
  kinetic energy EKIN   =         0.024831
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.15 K)
  nose potential ES     =        -0.000531
  nose kinetic   EPS    =         0.000032
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460072 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      0.0721: real time      0.0721
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3242: real time      1.3260


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0744
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1170: real time      0.1170
    MIXING:  cpu time      0.1185: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4263: real time      0.4265

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2449602E-06  (-0.1459640E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.64345E-04    rms(broyden)= 0.64324E-04
  rms(prec ) = 0.10064E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283679
  -Hartree energ DENC   =       -24.94431217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599658
  PAW double counting   =        15.51160712      -15.54743532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31678275
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440332 eV

  energy without entropy =       -6.48440332  energy(sigma->0) =       -6.48440332


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1649

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6361301E-06  (-0.3302370E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283679
  -Hartree energ DENC   =       -24.94426285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599157
  PAW double counting   =        15.51149918      -15.54732746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31682762
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440396 eV

  energy without entropy =       -6.48440396  energy(sigma->0) =       -6.48440396


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0597       2 -41.0600
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4142     alpha+bet : -0.0552

 val. band max:       -9.6584138079   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2067088678   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4517049400
 Fermi energy:        -9.5844209592

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2067      0.00000
      3      -0.1816      0.00000
      4       0.8888      0.00000
      5       0.8955      0.00000
      6       1.3218      0.00000
      7       1.3469      0.00000
      8       1.4040      0.00000
      9       1.7385      0.00000
     10       2.2429      0.00000
     11       2.2502      0.00000
     12       2.6473      0.00000
     13       2.6758      0.00000
     14       2.7149      0.00000
     15       2.8067      0.00000
     16       2.8474      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.003  -0.001
 -4.032  -6.860  -0.009  -0.006  -0.002
 -0.004  -0.009  -0.337   0.005   0.002
 -0.003  -0.006   0.005  -0.341   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.199   0.134   0.055
 -0.368   0.054  -0.029  -0.020  -0.008
  0.199  -0.029   0.016   0.011   0.004
  0.134  -0.020   0.011   0.007   0.003
  0.055  -0.008   0.004   0.003   0.001


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


    CHARGE:  cpu time      0.1395: 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      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1183: real time      0.1183
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.94691     7.79272     2.00703     2.85842     7.00736     1.91862
  Hartree     7.55792     9.17257     8.21343     0.46395     1.13734     0.31143
  E(xc)      -5.59900    -5.45754    -5.54156     0.04186     0.10264     0.02810
  Local     -14.50842   -23.01331   -17.96109    -2.47918    -6.07761    -1.66411
  n-local    -4.63884    -4.98758    -4.78034    -0.10321    -0.25304    -0.06928
  augment     0.23096     0.21439     0.22427    -0.00492    -0.01205    -0.00330
  Kinetic    18.72506    14.29727    16.92748    -1.31028    -3.21228    -0.87945
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16949    -1.97173    -0.90104    -0.53335    -1.30764    -0.35800
  in kB      -0.27155    -3.15907    -1.44363    -0.85453    -2.09507    -0.57357
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.270      -3.137      -1.388      -0.848      -2.130      -0.583

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.390E+01 0.143E+02 0.956E+01   -.393E+01 -.143E+02 -.963E+01   0.761E+00 0.278E+01 0.186E+01   -.247E-04 -.952E-04 -.926E-04
   -.390E+01 -.142E+02 -.956E+01   0.393E+01 0.143E+02 0.963E+01   -.761E+00 -.278E+01 -.186E+01   -.329E-04 -.144E-03 -.965E-04
 -----------------------------------------------------------------------------------------------
   0.830E-04 0.326E-03 0.271E-03   0.000E+00 0.000E+00 0.000E+00   0.298E-05 0.184E-04 0.281E-04   -.576E-04 -.239E-03 -.189E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90025      4.63565      4.75546         0.733303      2.678370      1.797566
      5.09975      5.36435      5.24454        -0.733275     -2.678265     -1.797456
 -----------------------------------------------------------------------------------
    total drift:                                0.000028      0.000105      0.000110


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440396 eV

  energy  without entropy=       -6.48440396  energy(sigma->0) =       -6.48440396
 d Force =-0.1558220E-05[-0.444E-03, 0.440E-03]  d Energy =-0.5546443E-07-0.150E-05
 d Force =-0.7068484E-05[ 0.236E-02,-0.237E-02]  d Ewald  =-0.7069977E-05 0.149E-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  =        -6.484404  see above
  kinetic energy EKIN   =         0.024996
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.06 K)
  nose potential ES     =        -0.000704
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460074 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      0.0726: real time      0.0726
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3299: real time      1.3315


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0763
    SETDIJ:  cpu time      0.0663: 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      0.1195: real time      0.1195
    MIXING:  cpu time      0.1195: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4314: real time      0.4317

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2544041E-06  (-0.1459917E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.97829E-04    rms(broyden)= 0.97808E-04
  rms(prec ) = 0.13142E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284445
  -Hartree energ DENC   =       -24.94408634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597467
  PAW double counting   =        15.51079355      -15.54662191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31699443
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440357 eV

  energy without entropy =       -6.48440357  energy(sigma->0) =       -6.48440357


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    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
    --------------------------------------------
      LOOP:  cpu time      0.1797: real time      0.1798

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2601714E-06  (-0.1181821E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284445
  -Hartree energ DENC   =       -24.94405456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597107
  PAW double counting   =        15.51086152      -15.54668977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702297
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440383 eV

  energy without entropy =       -6.48440383  energy(sigma->0) =       -6.48440383


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0597
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4111     alpha+bet : -0.0552

 val. band max:       -9.6585114845   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064611417   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520503428
 Fermi energy:        -9.5844969711

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1781      0.00000
      4       0.8908      0.00000
      5       0.8976      0.00000
      6       1.3281      0.00000
      7       1.3514      0.00000
      8       1.4045      0.00000
      9       1.7404      0.00000
     10       2.2451      0.00000
     11       2.2520      0.00000
     12       2.6485      0.00000
     13       2.6772      0.00000
     14       2.7176      0.00000
     15       2.8127      0.00000
     16       2.8510      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.003  -0.001
 -4.032  -6.860  -0.009  -0.006  -0.002
 -0.004  -0.009  -0.337   0.005   0.002
 -0.003  -0.006   0.005  -0.341   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.201   0.130   0.055
 -0.368   0.054  -0.029  -0.019  -0.008
  0.201  -0.029   0.016   0.010   0.004
  0.130  -0.019   0.010   0.007   0.003
  0.055  -0.008   0.004   0.003   0.001


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


    CHARGE:  cpu time      0.1436: real time      0.1436
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1104: real time      0.1104
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1180: real time      0.1181
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.92947     8.02657     1.75574     2.92173     6.89453     1.88762
  Hartree     7.56083     9.21137     8.17178     0.47423     1.11903     0.30640
  E(xc)      -5.59872    -5.45411    -5.54521     0.04279     0.10098     0.02765
  Local     -14.52367   -23.21756   -17.74167    -2.53410    -5.97976    -1.63723
  n-local    -4.63947    -4.99597    -4.77135    -0.10550    -0.24897    -0.06816
  augment     0.23093     0.21401     0.22468    -0.00502    -0.01185    -0.00325
  Kinetic    18.71718    14.19098    17.04180    -1.33931    -3.16057    -0.86525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17265    -2.01497    -0.85448    -0.54518    -1.28661    -0.35221
  in kB      -0.27661    -3.22834    -1.36903    -0.87347    -2.06138    -0.56431
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.275      -3.207      -1.312      -0.868      -2.096      -0.574

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

  length of vectors
    10.000000000 10.000000000 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 0.931E+01   -.397E+01 -.145E+02 -.937E+01   0.769E+00 0.281E+01 0.181E+01   0.498E-04 0.198E-03 0.136E-03
   -.394E+01 -.144E+02 -.931E+01   0.397E+01 0.145E+02 0.937E+01   -.769E+00 -.281E+01 -.181E+01   0.517E-04 0.195E-03 0.157E-03
 -----------------------------------------------------------------------------------------------
   -.141E-03 -.543E-03 -.373E-03   0.000E+00 0.000E+00 0.000E+00   -.757E-05 -.355E-04 -.288E-04   0.102E-03 0.393E-03 0.292E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89915      4.63163      4.76202         0.741326      2.707830      1.749164
      5.10085      5.36837      5.23798        -0.741373     -2.708016     -1.749273
 -----------------------------------------------------------------------------------
    total drift:                               -0.000047     -0.000186     -0.000109


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440383 eV

  energy  without entropy=       -6.48440383  energy(sigma->0) =       -6.48440383
 d Force =-0.2132580E-05[-0.447E-03, 0.443E-03]  d Energy =-0.1215545E-06-0.201E-05
 d Force =-0.7660811E-05[ 0.238E-02,-0.239E-02]  d Ewald  =-0.7662397E-05 0.159E-08
 


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


    POTLOK:  cpu time      0.1538: real time      0.1538


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484404  see above
  kinetic energy EKIN   =         0.025175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.14 K)
  nose potential ES     =        -0.000891
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460076 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      0.0752: real time      0.0752
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3548: real time      1.3566


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0753
    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      0.1362: real time      0.1362
    MIXING:  cpu time      0.1177: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time      0.4449: real time      0.4455

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2666621E-05  (-0.1755242E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.98811E-04    rms(broyden)= 0.98773E-04
  rms(prec ) = 0.13207E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285267
  -Hartree energ DENC   =       -24.94383988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596456
  PAW double counting   =        15.51090559      -15.54673427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723601
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440091 eV

  energy without entropy =       -6.48440091  energy(sigma->0) =       -6.48440091


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1645: real time      0.1645

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3535312E-06  (-0.8494357E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285267
  -Hartree energ DENC   =       -24.94386683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596670
  PAW double counting   =        15.51089965      -15.54672827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721160
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440126 eV

  energy without entropy =       -6.48440126  energy(sigma->0) =       -6.48440126


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0603
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4268     alpha+bet : -0.0552

 val. band max:       -9.6586058013   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2067793617   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4518264396
 Fermi energy:        -9.5846571871

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2068      0.00000
      3      -0.1897      0.00000
      4       0.8871      0.00000
      5       0.8960      0.00000
      6       1.3353      0.00000
      7       1.3384      0.00000
      8       1.3616      0.00000
      9       1.7218      0.00000
     10       2.2035      0.00000
     11       2.2213      0.00000
     12       2.6391      0.00000
     13       2.6673      0.00000
     14       2.7085      0.00000
     15       2.8145      0.00000
     16       2.8398      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.003  -0.001
 -4.032  -6.860  -0.009  -0.006  -0.002
 -0.004  -0.009  -0.336   0.005   0.002
 -0.003  -0.006   0.005  -0.341   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.203   0.126   0.056
 -0.368   0.054  -0.030  -0.018  -0.008
  0.203  -0.030   0.016   0.010   0.005
  0.126  -0.018   0.010   0.006   0.003
  0.056  -0.008   0.005   0.003   0.001


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


    CHARGE:  cpu time      0.1452: real time      0.1453
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1114: real time      0.1114
    FORHAR:  cpu time      0.0158: real time      0.0160
    MIXING:  cpu time      0.1178: real time      0.1178
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.91227     8.25734     1.50778     2.98421     6.77299     1.85425
  Hartree     7.56371     9.24967     8.13068     0.48437     1.09931     0.30099
  E(xc)      -5.59847    -5.45076    -5.54880     0.04371     0.09921     0.02716
  Local     -14.53871   -23.41912   -17.52516    -2.58828    -5.87436    -1.60828
  n-local    -4.64009    -5.00425    -4.76249    -0.10775    -0.24458    -0.06696
  augment     0.23090     0.21362     0.22509    -0.00513    -0.01165    -0.00319
  Kinetic    18.70940    14.08608    17.15462    -1.36796    -3.10486    -0.84995
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17578    -2.05768    -0.80853    -0.55685    -1.26394    -0.34599
  in kB      -0.28163    -3.29676    -1.29541    -0.89217    -2.02506    -0.55433
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.280      -3.276      -1.236      -0.887      -2.060      -0.564

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.399E+01 0.146E+02 0.905E+01   -.401E+01 -.147E+02 -.911E+01   0.777E+00 0.284E+01 0.176E+01   -.551E-04 -.208E-03 -.132E-03
   -.399E+01 -.146E+02 -.905E+01   0.401E+01 0.147E+02 0.911E+01   -.777E+00 -.284E+01 -.176E+01   -.514E-04 -.188E-03 -.124E-03
 -----------------------------------------------------------------------------------------------
   0.141E-03 0.542E-03 0.342E-03   0.000E+00 0.000E+00 0.000E+00   0.653E-05 0.330E-04 0.231E-04   -.107E-03 -.396E-03 -.256E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89808      4.62770      4.76868         0.749233      2.736926      1.700303
      5.10192      5.37230      5.23132        -0.749193     -2.736747     -1.700193
 -----------------------------------------------------------------------------------
    total drift:                                0.000041      0.000179      0.000109


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440126 eV

  energy  without entropy=       -6.48440126  energy(sigma->0) =       -6.48440126
 d Force =-0.2570371E-05[-0.451E-03, 0.446E-03]  d Energy =-0.2573261E-05 0.289E-08
 d Force =-0.8218939E-05[ 0.239E-02,-0.241E-02]  d Ewald  =-0.8220618E-05 0.168E-08
 


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


    POTLOK:  cpu time      0.1539: real time      0.1539


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484401  see above
  kinetic energy EKIN   =         0.025366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.36 K)
  nose potential ES     =        -0.001089
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460076 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      0.0724: real time      0.0724
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3512: real time      1.3536


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0737
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1226: real time      0.1226
    MIXING:  cpu time      0.1172: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      0.4301: real time      0.4303

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1115849E-04  (-0.1611228E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.79954E-04    rms(broyden)= 0.79894E-04
  rms(prec ) = 0.12655E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286141
  -Hartree energ DENC   =       -24.94367155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596874
  PAW double counting   =        15.51090471      -15.54673350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31740598
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438975 eV

  energy without entropy =       -6.48438975  energy(sigma->0) =       -6.48438975


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0547
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1213
    MIXING:  cpu time      0.1179: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time      0.4175: real time      0.4176

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1672397E-05  (-0.1976484E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.43340E-04    rms(broyden)= 0.43335E-04
  rms(prec ) = 0.83465E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0196
  2.0196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286141
  -Hartree energ DENC   =       -24.94371736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596973
  PAW double counting   =        15.51089341      -15.54672211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31736292
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439142 eV

  energy without entropy =       -6.48439142  energy(sigma->0) =       -6.48439142


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




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0558
    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      0.1160: real time      0.1160
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4008: real time      0.4010

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2979171E-05  (-0.4922839E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.15893E-04    rms(broyden)= 0.15891E-04
  rms(prec ) = 0.51510E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4677
  1.4677  1.4677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286141
  -Hartree energ DENC   =       -24.94378761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596934
  PAW double counting   =        15.51080165      -15.54663028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729534
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439440 eV

  energy without entropy =       -6.48439440  energy(sigma->0) =       -6.48439440


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




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0495: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1191: real time      0.1191
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4115: real time      0.4118

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1646016E-05  (-0.1195488E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.10956E-04    rms(broyden)= 0.10956E-04
  rms(prec ) = 0.40764E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2470
  6.9779  1.3397  1.4233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286141
  -Hartree energ DENC   =       -24.94383800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597072
  PAW double counting   =        15.51077339      -15.54660204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724796
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439605 eV

  energy without entropy =       -6.48439605  energy(sigma->0) =       -6.48439605


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




--------------------------------------- Iteration     61(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0663: 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      0.1240: real time      0.1240
    MIXING:  cpu time      0.1237: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4121: real time      0.4122

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4920613E-05  (-0.1841418E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.36975E-05    rms(broyden)= 0.36974E-05
  rms(prec ) = 0.44469E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7844
  7.6059  1.4186  1.4186  0.6944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286141
  -Hartree energ DENC   =       -24.94401772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597351
  PAW double counting   =        15.51061626      -15.54644476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707609
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440097 eV

  energy without entropy =       -6.48440097  energy(sigma->0) =       -6.48440097


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




--------------------------------------- Iteration     61(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1711: real time      0.1712

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1382187E-07  (-0.3353762E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286141
  -Hartree energ DENC   =       -24.94401726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597338
  PAW double counting   =        15.51062608      -15.54645456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707647
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440098 eV

  energy without entropy =       -6.48440098  energy(sigma->0) =       -6.48440098


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4053     alpha+bet : -0.0552

 val. band max:       -9.6585382326   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2065470680   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4519911646
 Fermi energy:        -9.5844685922

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1731      0.00000
      4       0.8918      0.00000
      5       0.8983      0.00000
      6       1.3393      0.00000
      7       1.3600      0.00000
      8       1.4083      0.00000
      9       1.7492      0.00000
     10       2.2477      0.00000
     11       2.2575      0.00000
     12       2.6485      0.00000
     13       2.6771      0.00000
     14       2.7169      0.00000
     15       2.8395      0.00000
     16       2.8603      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.003  -0.001
 -4.032  -6.860  -0.009  -0.005  -0.002
 -0.004  -0.009  -0.336   0.005   0.002
 -0.003  -0.005   0.005  -0.341   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.205   0.123   0.056
 -0.368   0.054  -0.030  -0.018  -0.008
  0.205  -0.030   0.017   0.010   0.005
  0.123  -0.018   0.010   0.006   0.003
  0.056  -0.008   0.005   0.003   0.001


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


    CHARGE:  cpu time      0.1419: real time      0.1420
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1219: real time      0.1219
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.89532     8.48473     1.26344     3.04576     6.64278     1.81850
  Hartree     7.56650     9.28734     8.09016     0.49436     1.07817     0.29518
  E(xc)      -5.59823    -5.44746    -5.55236     0.04461     0.09730     0.02663
  Local     -14.55350   -23.61766   -17.31178    -2.64167    -5.76141    -1.57728
  n-local    -4.64069    -5.01239    -4.75373    -0.10998    -0.23988    -0.06566
  augment     0.23088     0.21323     0.22549    -0.00524    -0.01142    -0.00313
  Kinetic    18.70166    13.98267    17.26565    -1.39618    -3.04515    -0.83356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17895    -2.09979    -0.76338    -0.56834    -1.23962    -0.33930
  in kB      -0.28671    -3.36423    -1.22307    -0.91058    -1.98610    -0.54363
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.285      -3.345      -1.162      -0.905      -2.020      -0.553

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.403E+01 0.147E+02 0.878E+01   -.406E+01 -.148E+02 -.884E+01   0.785E+00 0.287E+01 0.171E+01   -.136E-05 -.527E-05 -.367E-05
   -.403E+01 -.147E+02 -.878E+01   0.406E+01 0.148E+02 0.884E+01   -.785E+00 -.287E+01 -.171E+01   -.237E-05 -.893E-05 -.717E-05
 -----------------------------------------------------------------------------------------------
   0.511E-05 0.195E-04 0.137E-04   0.000E+00 0.000E+00 0.000E+00   0.247E-06 0.128E-05 0.131E-05   -.372E-05 -.142E-04 -.108E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89704      4.62387      4.77544         0.756860      2.765005      1.650603
      5.10296      5.37613      5.22456        -0.756858     -2.764998     -1.650599
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000007      0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440098 eV

  energy  without entropy=       -6.48440098  energy(sigma->0) =       -6.48440098
 d Force =-0.2536221E-05[-0.454E-03, 0.449E-03]  d Energy =-0.2800049E-06-0.226E-05
 d Force =-0.8739534E-05[ 0.241E-02,-0.243E-02]  d Ewald  =-0.8741294E-05 0.176E-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  =        -6.484401  see above
  kinetic energy EKIN   =         0.025567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.69 K)
  nose potential ES     =        -0.001295
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0722: real time      0.0722
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      2.9856: real time      2.9881


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0748
    SETDIJ:  cpu time      0.0666: real time      0.0667
     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      0.1193: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4205: real time      0.4207

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6571241E-05  (-0.1055198E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.43060E-04    rms(broyden)= 0.43005E-04
  rms(prec ) = 0.87009E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85287063
  -Hartree energ DENC   =       -24.94437372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599093
  PAW double counting   =        15.51039801      -15.54622581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31674086
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439440 eV

  energy without entropy =       -6.48439440  energy(sigma->0) =       -6.48439440


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1718: real time      0.1720

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6554458E-06  (-0.1196565E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85287063
  -Hartree energ DENC   =       -24.94433372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598924
  PAW double counting   =        15.51041841      -15.54624637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31677967
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439505 eV

  energy without entropy =       -6.48439505  energy(sigma->0) =       -6.48439505


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0597       2 -41.0599
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4133     alpha+bet : -0.0552

 val. band max:       -9.6583898329   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064563599   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4519334730
 Fermi energy:        -9.5843838980

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2065      0.00000
      3      -0.1811      0.00000
      4       0.8885      0.00000
      5       0.8936      0.00000
      6       1.3206      0.00000
      7       1.3472      0.00000
      8       1.4061      0.00000
      9       1.7408      0.00000
     10       2.2466      0.00000
     11       2.2536      0.00000
     12       2.6491      0.00000
     13       2.6770      0.00000
     14       2.7140      0.00000
     15       2.8069      0.00000
     16       2.8497      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.003  -0.001
 -4.032  -6.860  -0.009  -0.005  -0.002
 -0.005  -0.009  -0.336   0.004   0.002
 -0.003  -0.005   0.004  -0.341   0.001
 -0.001  -0.002   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.208   0.119   0.057
 -0.368   0.054  -0.030  -0.017  -0.008
  0.208  -0.030   0.017   0.010   0.005
  0.119  -0.017   0.010   0.006   0.003
  0.057  -0.008   0.005   0.003   0.001


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


    CHARGE:  cpu time      0.1455: real time      0.1455
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1104: real time      0.1104
    FORHAR:  cpu time      0.0161: real time      0.0162
    MIXING:  cpu time      0.1201: real time      0.1201
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.87864     8.70846     1.02305     3.10632     6.50393     1.78040
  Hartree     7.56923     9.32438     8.05029     0.50418     1.05563     0.28900
  E(xc)      -5.59801    -5.44423    -5.55587     0.04550     0.09526     0.02608
  Local     -14.56802   -23.81296   -17.10184    -2.69418    -5.64097    -1.54423
  n-local    -4.64127    -5.02039    -4.74512    -0.11217    -0.23486    -0.06429
  augment     0.23085     0.21284     0.22590    -0.00535    -0.01118    -0.00306
  Kinetic    18.69401    13.88093    17.37482    -1.42394    -2.98150    -0.81609
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18211    -2.14122    -0.71903    -0.57964    -1.21369    -0.33218
  in kB      -0.29178    -3.43061    -1.15201    -0.92868    -1.94455    -0.53222
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.290      -3.412      -1.090      -0.924      -1.979      -0.541

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.407E+01 0.149E+02 0.852E+01   -.410E+01 -.150E+02 -.857E+01   0.793E+00 0.290E+01 0.166E+01   -.201E-04 -.680E-04 -.554E-04
   -.407E+01 -.149E+02 -.852E+01   0.410E+01 0.150E+02 0.857E+01   -.793E+00 -.290E+01 -.166E+01   -.275E-04 -.115E-03 -.495E-04
 -----------------------------------------------------------------------------------------------
   0.643E-04 0.246E-03 0.155E-03   0.000E+00 0.000E+00 0.000E+00   0.393E-05 0.182E-04 0.148E-04   -.476E-04 -.183E-03 -.105E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89603      4.62014      4.78229         0.764320      2.792487      1.600260
      5.10397      5.37986      5.21771        -0.764299     -2.792406     -1.600194
 -----------------------------------------------------------------------------------
    total drift:                                0.000021      0.000081      0.000065


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439505 eV

  energy  without entropy=       -6.48439505  energy(sigma->0) =       -6.48439505
 d Force =-0.2367350E-05[-0.458E-03, 0.453E-03]  d Energy =-0.5929617E-05 0.356E-05
 d Force =-0.9219194E-05[ 0.243E-02,-0.245E-02]  d Ewald  =-0.9221035E-05 0.184E-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  =        -6.484395  see above
  kinetic energy EKIN   =         0.025773
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.09 K)
  nose potential ES     =        -0.001506
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460074 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      0.0722: real time      0.0722
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3374: real time      1.3392


--------------------------------------- Ionic step       63  -------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    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      0.1186: real time      0.1186
    MIXING:  cpu time      0.1179: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time      0.4297: real time      0.4298

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7156530E-05  (-0.1007629E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.53182E-04    rms(broyden)= 0.53147E-04
  rms(prec ) = 0.12849E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288029
  -Hartree energ DENC   =       -24.94462888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601159
  PAW double counting   =        15.51048775      -15.54631577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31650866
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438724 eV

  energy without entropy =       -6.48438724  energy(sigma->0) =       -6.48438724


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1285: real time      0.1285
    MIXING:  cpu time      0.1172: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      0.4171: real time      0.4172

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1440632E-05  (-0.4889547E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.33945E-04    rms(broyden)= 0.33943E-04
  rms(prec ) = 0.10516E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1423
  2.1423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288029
  -Hartree energ DENC   =       -24.94455021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600568
  PAW double counting   =        15.51050387      -15.54633184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31658289
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438868 eV

  energy without entropy =       -6.48438868  energy(sigma->0) =       -6.48438868


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




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    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      0.1208: real time      0.1208
    MIXING:  cpu time      0.1189: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4115: real time      0.4118

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3577448E-05  (-0.6761756E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.24391E-04    rms(broyden)= 0.24390E-04
  rms(prec ) = 0.69868E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5236
  1.5236  1.5236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288029
  -Hartree energ DENC   =       -24.94434542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599117
  PAW double counting   =        15.51058060      -15.54640855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31677677
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439226 eV

  energy without entropy =       -6.48439226  energy(sigma->0) =       -6.48439226


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




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0552
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0497: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1235: real time      0.1235
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4165: real time      0.4168

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2101994E-05  (-0.3759492E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.12756E-04    rms(broyden)= 0.12756E-04
  rms(prec ) = 0.42061E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4223
  7.4579  1.1567  1.6523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288029
  -Hartree energ DENC   =       -24.94420474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598174
  PAW double counting   =        15.51065178      -15.54647981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31691006
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439436 eV

  energy without entropy =       -6.48439436  energy(sigma->0) =       -6.48439436


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




--------------------------------------- Iteration     63(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0666: 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      0.1224: real time      0.1224
    MIXING:  cpu time      0.1244: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.4181: real time      0.4183

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2203168E-05  (-0.1372559E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.26511E-05    rms(broyden)= 0.26510E-05
  rms(prec ) = 0.34193E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2364
  8.5567  0.9957  1.6967  1.6967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288029
  -Hartree energ DENC   =       -24.94398566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596888
  PAW double counting   =        15.51075564      -15.54658379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711835
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439656 eV

  energy without entropy =       -6.48439656  energy(sigma->0) =       -6.48439656


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




--------------------------------------- Iteration     63(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1722: real time      0.1723

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1132491E-07  (-0.4005329E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288029
  -Hartree energ DENC   =       -24.94399414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597024
  PAW double counting   =        15.51075731      -15.54658555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711116
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439657 eV

  energy without entropy =       -6.48439657  energy(sigma->0) =       -6.48439657


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4133     alpha+bet : -0.0552

 val. band max:       -9.6585555779   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2066275256   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4519280523
 Fermi energy:        -9.5845349044

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2066      0.00000
      3      -0.1791      0.00000
      4       0.8899      0.00000
      5       0.8966      0.00000
      6       1.3334      0.00000
      7       1.3548      0.00000
      8       1.3919      0.00000
      9       1.7381      0.00000
     10       2.2393      0.00000
     11       2.2450      0.00000
     12       2.6454      0.00000
     13       2.6732      0.00000
     14       2.7145      0.00000
     15       2.8276      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
 -2.340  -4.032  -0.005  -0.003  -0.001
 -4.032  -6.860  -0.009  -0.005  -0.003
 -0.005  -0.009  -0.336   0.004   0.002
 -0.003  -0.005   0.004  -0.341   0.001
 -0.001  -0.003   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.209   0.115   0.057
 -0.368   0.054  -0.031  -0.017  -0.008
  0.209  -0.031   0.017   0.010   0.005
  0.115  -0.017   0.010   0.005   0.003
  0.057  -0.008   0.005   0.003   0.001


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


    CHARGE:  cpu time      0.1372: real time      0.1372
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1106: real time      0.1106
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1249: real time      0.1249
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.86227     8.92821     0.78693     3.16579     6.35652     1.73996
  Hartree     7.57198     9.36087     8.01117     0.51384     1.03170     0.28243
  E(xc)      -5.59775    -5.44102    -5.55927     0.04637     0.09310     0.02548
  Local     -14.58236   -24.00493   -16.89569    -2.74577    -5.51313    -1.50915
  n-local    -4.64187    -5.02827    -4.73668    -0.11432    -0.22954    -0.06282
  augment     0.23082     0.21245     0.22630    -0.00545    -0.01092    -0.00299
  Kinetic    18.68665    13.78106    17.48229    -1.45121    -2.91393    -0.79755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18504    -2.18188    -0.67521    -0.59075    -1.18620    -0.32464
  in kB      -0.29647    -3.49575    -1.08180    -0.94649    -1.90050    -0.52013
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.295      -3.478      -1.018      -0.942      -1.934      -0.529

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.411E+01 0.150E+02 0.824E+01   -.413E+01 -.151E+02 -.830E+01   0.800E+00 0.292E+01 0.161E+01   -.320E-05 -.124E-04 -.821E-05
   -.411E+01 -.150E+02 -.824E+01   0.413E+01 0.151E+02 0.830E+01   -.800E+00 -.292E+01 -.161E+01   -.184E-05 -.761E-05 -.487E-05
 -----------------------------------------------------------------------------------------------
   0.677E-05 0.262E-04 0.163E-04   0.000E+00 0.000E+00 0.000E+00   0.336E-06 0.176E-05 0.150E-05   -.504E-05 -.200E-04 -.131E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89504      4.61651      4.78924         0.771578      2.819185      1.549214
      5.10496      5.38349      5.21076        -0.771576     -2.819177     -1.549209
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000008      0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439657 eV

  energy  without entropy=       -6.48439657  energy(sigma->0) =       -6.48439657
 d Force =-0.2168124E-05[-0.461E-03, 0.457E-03]  d Energy = 0.1522592E-05-0.369E-05
 d Force =-0.9654269E-05[ 0.245E-02,-0.247E-02]  d Ewald  =-0.9656183E-05 0.191E-08
 


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


    POTLOK:  cpu time      0.1546: real time      0.1546


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484397  see above
  kinetic energy EKIN   =         0.025983
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.52 K)
  nose potential ES     =        -0.001718
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 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      0.0723: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      3.0070: real time      3.0094


--------------------------------------- Ionic step       64  -------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1157: real time      0.1158
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4273: real time      0.4274

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2647093E-04  (-0.1804791E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.45265E-04    rms(broyden)= 0.45242E-04
  rms(prec ) = 0.13705E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289033
  -Hartree energ DENC   =       -24.94329579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595948
  PAW double counting   =        15.51131956      -15.54714851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31778159
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437009 eV

  energy without entropy =       -6.48437009  energy(sigma->0) =       -6.48437009


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    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      0.1159: real time      0.1159
    MIXING:  cpu time      0.1196: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4012: real time      0.4013

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3663610E-05  (-0.6292229E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.32372E-04    rms(broyden)= 0.32370E-04
  rms(prec ) = 0.11727E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0182
  2.0182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289033
  -Hartree energ DENC   =       -24.94335183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595613
  PAW double counting   =        15.51125510      -15.54708379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31772612
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437375 eV

  energy without entropy =       -6.48437375  energy(sigma->0) =       -6.48437375


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




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0433: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1158: real time      0.1158
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      0.4023: real time      0.4024

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1156025E-04  (-0.1584690E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.27448E-04    rms(broyden)= 0.27447E-04
  rms(prec ) = 0.70423E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4750
  0.9716  1.9784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289033
  -Hartree energ DENC   =       -24.94372771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597239
  PAW double counting   =        15.51123198      -15.54706077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31737796
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438532 eV

  energy without entropy =       -6.48438532  energy(sigma->0) =       -6.48438532


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




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0663: real time      0.0665
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1161: real time      0.1161
    MIXING:  cpu time      0.1186: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4142: real time      0.4145

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3712985E-05  (-0.2731642E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.18813E-04    rms(broyden)= 0.18812E-04
  rms(prec ) = 0.48512E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4767
  7.4650  1.0944  1.8707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289033
  -Hartree energ DENC   =       -24.94383457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597409
  PAW double counting   =        15.51115454      -15.54698323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727662
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438903 eV

  energy without entropy =       -6.48438903  energy(sigma->0) =       -6.48438903


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




--------------------------------------- Iteration     64(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1286: real time      0.1286
    MIXING:  cpu time      0.1189: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4119: real time      0.4121

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5728940E-05  (-0.2143743E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.27638E-05    rms(broyden)= 0.27626E-05
  rms(prec ) = 0.41251E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1491
  8.6665  0.9689  1.4805  1.4805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289033
  -Hartree energ DENC   =       -24.94404945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597662
  PAW double counting   =        15.51097123      -15.54679955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707036
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439476 eV

  energy without entropy =       -6.48439476  energy(sigma->0) =       -6.48439476


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




--------------------------------------- Iteration     64(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1713: real time      0.1714

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1474101E-07  (-0.6721379E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289033
  -Hartree energ DENC   =       -24.94404514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597592
  PAW double counting   =        15.51097246      -15.54680079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707398
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439477 eV

  energy without entropy =       -6.48439477  energy(sigma->0) =       -6.48439477


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4041     alpha+bet : -0.0552

 val. band max:       -9.6585369912   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062978465   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522391447
 Fermi energy:        -9.5844502462

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1722      0.00000
      4       0.8922      0.00000
      5       0.8975      0.00000
      6       1.3375      0.00000
      7       1.3633      0.00000
      8       1.4099      0.00000
      9       1.7522      0.00000
     10       2.2496      0.00000
     11       2.2589      0.00000
     12       2.6506      0.00000
     13       2.6779      0.00000
     14       2.7168      0.00000
     15       2.8391      0.00000
     16       2.8632      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.002  -0.001
 -4.032  -6.860  -0.009  -0.005  -0.003
 -0.005  -0.009  -0.336   0.004   0.002
 -0.002  -0.005   0.004  -0.342   0.001
 -0.001  -0.003   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.211   0.111   0.058
 -0.368   0.054  -0.031  -0.016  -0.008
  0.211  -0.031   0.018   0.009   0.005
  0.111  -0.016   0.009   0.005   0.003
  0.058  -0.008   0.005   0.003   0.001


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


    CHARGE:  cpu time      0.1393: real time      0.1394
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1104: real time      0.1104
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1223: 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      -1.84621     9.14366     0.55545     3.22410     6.20062     1.69721
  Hartree     7.57464     9.39658     7.97279     0.52330     1.00640     0.27549
  E(xc)      -5.59752    -5.43789    -5.56264     0.04722     0.09082     0.02486
  Local     -14.59637   -24.19305   -16.69355    -2.79634    -5.37791    -1.47207
  n-local    -4.64244    -5.03599    -4.72839    -0.11642    -0.22391    -0.06127
  augment     0.23080     0.21207     0.22671    -0.00555    -0.01066    -0.00292
  Kinetic    18.67934    13.68311    17.58751    -1.47794    -2.84246    -0.77795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18803    -2.22178    -0.63238    -0.60163    -1.15710    -0.31665
  in kB      -0.30125    -3.55968    -1.01319    -0.96392    -1.85388    -0.50733
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.300      -3.543      -0.947      -0.959      -1.887      -0.516

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.414E+01 0.151E+02 0.797E+01   -.417E+01 -.152E+02 -.802E+01   0.808E+00 0.295E+01 0.155E+01   0.458E-06 0.237E-05 0.279E-05
   -.414E+01 -.151E+02 -.797E+01   0.417E+01 0.152E+02 0.802E+01   -.808E+00 -.295E+01 -.155E+01   -.256E-05 -.868E-05 -.429E-05
 -----------------------------------------------------------------------------------------------
   0.276E-05 0.884E-05 0.371E-05   0.000E+00 0.000E+00 0.000E+00   0.428E-06 0.112E-05 0.550E-06   -.210E-05 -.631E-05 -.149E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89408      4.61299      4.79628         0.778629      2.845089      1.497461
      5.10592      5.38701      5.20372        -0.778628     -2.845085     -1.497459
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439477 eV

  energy  without entropy=       -6.48439477  energy(sigma->0) =       -6.48439477
 d Force =-0.1810446E-05[-0.464E-03, 0.461E-03]  d Energy =-0.1801734E-05-0.871E-08
 d Force =-0.1004126E-04[ 0.247E-02,-0.249E-02]  d Ewald  =-0.1004324E-04 0.198E-08
 


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


    POTLOK:  cpu time      0.1534: real time      0.1535


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484395  see above
  kinetic energy EKIN   =         0.026193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.96 K)
  nose potential ES     =        -0.001927
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 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      0.0730: real time      0.0730
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      2.9683: real time      2.9710


--------------------------------------- Ionic step       65  -------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0745
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1263: real time      0.1263
    MIXING:  cpu time      0.1198: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4299: real time      0.4300

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3546977E-05  (-0.8999186E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.16273E-04    rms(broyden)= 0.16191E-04
  rms(prec ) = 0.46646E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85290071
  -Hartree energ DENC   =       -24.94431063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598977
  PAW double counting   =        15.51115540      -15.54698331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31682959
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439121 eV

  energy without entropy =       -6.48439121  energy(sigma->0) =       -6.48439121


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    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      0.1635: real time      0.1636

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2883388E-06  (-0.8778542E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85290071
  -Hartree energ DENC   =       -24.94426358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598588
  PAW double counting   =        15.51115627      -15.54698421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31687300
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439150 eV

  energy without entropy =       -6.48439150  energy(sigma->0) =       -6.48439150


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0598
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4093     alpha+bet : -0.0552

 val. band max:       -9.6584364995   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2060823524   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523541471
 Fermi energy:        -9.5843889670

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2061      0.00000
      3      -0.1771      0.00000
      4       0.8905      0.00000
      5       0.8949      0.00000
      6       1.3241      0.00000
      7       1.3532      0.00000
      8       1.4089      0.00000
      9       1.7460      0.00000
     10       2.2519      0.00000
     11       2.2575      0.00000
     12       2.6524      0.00000
     13       2.6792      0.00000
     14       2.7166      0.00000
     15       2.8115      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
 -2.340  -4.032  -0.005  -0.002  -0.001
 -4.032  -6.860  -0.009  -0.005  -0.003
 -0.005  -0.009  -0.336   0.004   0.002
 -0.002  -0.005   0.004  -0.342   0.001
 -0.001  -0.003   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.213   0.107   0.058
 -0.368   0.054  -0.031  -0.016  -0.009
  0.213  -0.031   0.018   0.009   0.005
  0.107  -0.016   0.009   0.005   0.002
  0.058  -0.009   0.005   0.002   0.001


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


    CHARGE:  cpu time      0.1398: real time      0.1398
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1110: real time      0.1110
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1197: real time      0.1198
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.83051     9.35444     0.32896     3.28114     6.03634     1.65216
  Hartree     7.57722     9.43149     7.93522     0.53256     0.97973     0.26818
  E(xc)      -5.59730    -5.43485    -5.56594     0.04806     0.08841     0.02420
  Local     -14.61006   -24.37707   -16.49577    -2.84580    -5.23542    -1.43299
  n-local    -4.64299    -5.04353    -4.72028    -0.11849    -0.21798    -0.05964
  augment     0.23077     0.21169     0.22712    -0.00564    -0.01038    -0.00284
  Kinetic    18.67215    13.58726    17.69040    -1.50409    -2.76714    -0.75730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19098    -2.26082    -0.59054    -0.61227    -1.12644    -0.30824
  in kB      -0.30599    -3.62224    -0.94615    -0.98096    -1.80475    -0.49385
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.305      -3.607      -0.879      -0.977      -1.837      -0.503

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

  length of vectors
    10.000000000 10.000000000 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 0.769E+01   -.421E+01 -.154E+02 -.774E+01   0.815E+00 0.298E+01 0.150E+01   0.115E-04 0.481E-04 0.166E-04
   -.418E+01 -.153E+02 -.769E+01   0.421E+01 0.154E+02 0.774E+01   -.815E+00 -.298E+01 -.150E+01   0.380E-05 0.796E-05 0.146E-04
 -----------------------------------------------------------------------------------------------
   -.208E-04 -.757E-04 -.443E-04   0.000E+00 0.000E+00 0.000E+00   -.134E-05 -.447E-05 -.386E-05   0.153E-04 0.561E-04 0.312E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89315      4.60957      4.80342         0.785458      2.870165      1.444985
      5.10685      5.39043      5.19658        -0.785465     -2.870189     -1.445002
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007     -0.000024     -0.000017


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439150 eV

  energy  without entropy=       -6.48439150  energy(sigma->0) =       -6.48439150
 d Force =-0.1728448E-05[-0.468E-03, 0.465E-03]  d Energy =-0.3273380E-05 0.154E-05
 d Force =-0.1037657E-04[ 0.249E-02,-0.251E-02]  d Ewald  =-0.1037861E-04 0.204E-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  =        -6.484391  see above
  kinetic energy EKIN   =         0.026399
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.35 K)
  nose potential ES     =        -0.002132
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3348: real time      1.3366


--------------------------------------- Ionic step       66  -------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0769
    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      0.1199: real time      0.1199
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4321: real time      0.4324

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4680092E-05  (-0.9112583E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.25954E-04    rms(broyden)= 0.25890E-04
  rms(prec ) = 0.76979E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291137
  -Hartree energ DENC   =       -24.94439767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599020
  PAW double counting   =        15.51150588      -15.54733369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31674905
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438653 eV

  energy without entropy =       -6.48438653  energy(sigma->0) =       -6.48438653


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1634: real time      0.1635

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7315862E-06  (-0.5929063E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291137
  -Hartree energ DENC   =       -24.94434107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598609
  PAW double counting   =        15.51149292      -15.54732072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31680228
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438726 eV

  energy without entropy =       -6.48438726  energy(sigma->0) =       -6.48438726


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0599
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4130     alpha+bet : -0.0552

 val. band max:       -9.6584011423   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2060947192   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523064231
 Fermi energy:        -9.5843884165

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2061      0.00000
      3      -0.1808      0.00000
      4       0.8884      0.00000
      5       0.8926      0.00000
      6       1.3196      0.00000
      7       1.3478      0.00000
      8       1.4070      0.00000
      9       1.7405      0.00000
     10       2.2476      0.00000
     11       2.2568      0.00000
     12       2.6507      0.00000
     13       2.6773      0.00000
     14       2.7139      0.00000
     15       2.8060      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
 -2.340  -4.032  -0.005  -0.002  -0.001
 -4.032  -6.860  -0.009  -0.005  -0.003
 -0.005  -0.009  -0.335   0.004   0.002
 -0.002  -0.005   0.004  -0.342   0.001
 -0.001  -0.003   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.215   0.103   0.059
 -0.368   0.054  -0.031  -0.015  -0.009
  0.215  -0.031   0.018   0.009   0.005
  0.103  -0.015   0.009   0.004   0.002
  0.059  -0.009   0.005   0.002   0.001


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


    CHARGE:  cpu time      0.1362: real time      0.1363
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1178: real time      0.1178
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.81518     9.56022     0.10787     3.33682     5.86382     1.60487
  Hartree     7.57975     9.46559     7.89856     0.54159     0.95173     0.26051
  E(xc)      -5.59708    -5.43186    -5.56915     0.04887     0.08589     0.02350
  Local     -14.62344   -24.55675   -16.30269    -2.89409    -5.08579    -1.39197
  n-local    -4.64354    -5.05090    -4.71237    -0.12050    -0.21175    -0.05793
  augment     0.23075     0.21133     0.22751    -0.00573    -0.01008    -0.00276
  Kinetic    18.66516    13.49370    17.79088    -1.52961    -2.68806    -0.73562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19383    -2.29892    -0.54965    -0.62266    -1.09424    -0.29940
  in kB      -0.31056    -3.68328    -0.88064    -0.99761    -1.75317    -0.47970
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.309      -3.669      -0.811      -0.994      -1.785      -0.488

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.421E+01 0.154E+02 0.741E+01   -.424E+01 -.155E+02 -.746E+01   0.822E+00 0.300E+01 0.144E+01   -.745E-05 -.206E-04 -.315E-04
   -.421E+01 -.154E+02 -.741E+01   0.424E+01 0.155E+02 0.746E+01   -.822E+00 -.300E+01 -.144E+01   -.150E-04 -.676E-04 -.198E-04
 -----------------------------------------------------------------------------------------------
   0.311E-04 0.119E-03 0.645E-04   0.000E+00 0.000E+00 0.000E+00   0.185E-05 0.777E-05 0.554E-05   -.225E-04 -.883E-04 -.513E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89225      4.60626      4.81064         0.792084      2.894508      1.391862
      5.10775      5.39374      5.18936        -0.792073     -2.894470     -1.391844
 -----------------------------------------------------------------------------------
    total drift:                                0.000011      0.000038      0.000019


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438726 eV

  energy  without entropy=       -6.48438726  energy(sigma->0) =       -6.48438726
 d Force =-0.2072329E-05[-0.472E-03, 0.468E-03]  d Energy =-0.4236844E-05 0.216E-05
 d Force =-0.1065671E-04[ 0.251E-02,-0.253E-02]  d Ewald  =-0.1065880E-04 0.209E-08
 


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


    POTLOK:  cpu time      0.1543: real time      0.1543


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484387  see above
  kinetic energy EKIN   =         0.026597
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.64 K)
  nose potential ES     =        -0.002327
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 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      0.0752: real time      0.0752
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3328: real time      1.3346


--------------------------------------- Ionic step       67  -------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0753
    SETDIJ:  cpu time      0.0665: 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      0.1175: real time      0.1175
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4292: real time      0.4294

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4049173E-06  (-0.1032236E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.57255E-04    rms(broyden)= 0.57226E-04
  rms(prec ) = 0.84759E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292225
  -Hartree energ DENC   =       -24.94427920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599148
  PAW double counting   =        15.51212754      -15.54795569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31687894
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438613 eV

  energy without entropy =       -6.48438613  energy(sigma->0) =       -6.48438613


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1648: real time      0.1649

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3703021E-06  (-0.3885070E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292225
  -Hartree energ DENC   =       -24.94424984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598922
  PAW double counting   =        15.51211811      -15.54794625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31690642
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438650 eV

  energy without entropy =       -6.48438650  energy(sigma->0) =       -6.48438650


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0597
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4102     alpha+bet : -0.0552

 val. band max:       -9.6584532083   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059420361   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4525111722
 Fermi energy:        -9.5844158461

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2059      0.00000
      3      -0.1777      0.00000
      4       0.8902      0.00000
      5       0.8945      0.00000
      6       1.3248      0.00000
      7       1.3523      0.00000
      8       1.4081      0.00000
      9       1.7421      0.00000
     10       2.2490      0.00000
     11       2.2588      0.00000
     12       2.6515      0.00000
     13       2.6777      0.00000
     14       2.7164      0.00000
     15       2.8115      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
 -2.340  -4.032  -0.005  -0.002  -0.001
 -4.032  -6.860  -0.009  -0.004  -0.003
 -0.005  -0.009  -0.335   0.004   0.002
 -0.002  -0.004   0.004  -0.342   0.001
 -0.001  -0.003   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.217   0.099   0.059
 -0.368   0.054  -0.032  -0.015  -0.009
  0.217  -0.032   0.019   0.009   0.005
  0.099  -0.015   0.009   0.004   0.002
  0.059  -0.009   0.005   0.002   0.001


------------------------ 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      0.0194: real time      0.0194
    STRESS:  cpu time      0.1113: real time      0.1113
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -1.80025     9.76062    -0.10745     3.39104     5.68322     1.55538
  Hartree     7.58223     9.49883     7.86288     0.55039     0.92242     0.25247
  E(xc)      -5.59687    -5.42895    -5.57228     0.04967     0.08324     0.02278
  Local     -14.63648   -24.73176   -16.11469    -2.94112    -4.92916    -1.34904
  n-local    -4.64407    -5.05808    -4.70466    -0.12246    -0.20523    -0.05614
  augment     0.23073     0.21098     0.22788    -0.00583    -0.00977    -0.00267
  Kinetic    18.65840    13.40261    17.88880    -1.55447    -2.60527    -0.71293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19657    -2.33601    -0.50979    -0.63278    -1.06055    -0.29016
  in kB      -0.31494    -3.74270    -0.81677    -1.01383    -1.69919    -0.46488
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.314      -3.729      -0.746      -1.010      -1.730      -0.473

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.425E+01 0.155E+02 0.712E+01   -.428E+01 -.156E+02 -.717E+01   0.828E+00 0.303E+01 0.139E+01   0.366E-04 0.142E-03 0.657E-04
   -.425E+01 -.155E+02 -.712E+01   0.428E+01 0.156E+02 0.717E+01   -.828E+00 -.303E+01 -.139E+01   0.236E-04 0.829E-04 0.580E-04
 -----------------------------------------------------------------------------------------------
   -.898E-04 -.324E-03 -.160E-03   0.000E+00 0.000E+00 0.000E+00   -.579E-05 -.206E-04 -.113E-04   0.602E-04 0.225E-03 0.124E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89138      4.60306      4.81795         0.798444      2.917921      1.338047
      5.10862      5.39694      5.18205        -0.798479     -2.918040     -1.338095
 -----------------------------------------------------------------------------------
    total drift:                               -0.000035     -0.000119     -0.000048


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438650 eV

  energy  without entropy=       -6.48438650  energy(sigma->0) =       -6.48438650
 d Force =-0.2738811E-05[-0.476E-03, 0.471E-03]  d Energy =-0.7662014E-06-0.197E-05
 d Force =-0.1087833E-04[ 0.253E-02,-0.255E-02]  d Ewald  =-0.1088046E-04 0.213E-08
 


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


    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  =        -6.484386  see above
  kinetic energy EKIN   =         0.026783
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.80 K)
  nose potential ES     =        -0.002509
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0720: real time      0.0720
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3349: real time      1.3367


--------------------------------------- Ionic step       68  -------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0738
    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      0.1190: real time      0.1190
    MIXING:  cpu time      0.1216: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4239: real time      0.4241

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1197129E-05  (-0.1138743E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.61687E-04    rms(broyden)= 0.61650E-04
  rms(prec ) = 0.81251E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85293329
  -Hartree energ DENC   =       -24.94393023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596481
  PAW double counting   =        15.51253394      -15.54836193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721123
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438493 eV

  energy without entropy =       -6.48438493  energy(sigma->0) =       -6.48438493


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1790: real time      0.1791

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5758316E-07  (-0.3187964E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85293329
  -Hartree energ DENC   =       -24.94393057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596406
  PAW double counting   =        15.51255513      -15.54838310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721022
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438499 eV

  energy without entropy =       -6.48438499  energy(sigma->0) =       -6.48438499


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0601
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4267     alpha+bet : -0.0552

 val. band max:       -9.6586051115   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2066085632   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4519965484
 Fermi energy:        -9.5846789395

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2066      0.00000
      3      -0.1897      0.00000
      4       0.8863      0.00000
      5       0.8917      0.00000
      6       1.3244      0.00000
      7       1.3445      0.00000
      8       1.3687      0.00000
      9       1.7217      0.00000
     10       2.2209      0.00000
     11       2.2256      0.00000
     12       2.6400      0.00000
     13       2.6656      0.00000
     14       2.7065      0.00000
     15       2.8136      0.00000
     16       2.8360      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.002  -0.001
 -4.032  -6.860  -0.010  -0.004  -0.003
 -0.005  -0.010  -0.335   0.004   0.002
 -0.002  -0.004   0.004  -0.342   0.001
 -0.001  -0.003   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.219   0.095   0.060
 -0.368   0.054  -0.032  -0.014  -0.009
  0.219  -0.032   0.019   0.008   0.005
  0.095  -0.014   0.008   0.004   0.002
  0.060  -0.009   0.005   0.002   0.001


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


    CHARGE:  cpu time      0.1393: real time      0.1393
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1123: real time      0.1124
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1288: real time      0.1289
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.78576     9.95526    -0.31658     3.44370     5.49476     1.50373
  Hartree     7.58467     9.53114     7.82823     0.55894     0.89184     0.24409
  E(xc)      -5.59663    -5.42610    -5.57529     0.05044     0.08048     0.02202
  Local     -14.64918   -24.90179   -15.93210    -2.98680    -4.76572    -1.30426
  n-local    -4.64460    -5.06506    -4.69719    -0.12436    -0.19843    -0.05427
  augment     0.23071     0.21065     0.22822    -0.00592    -0.00945    -0.00257
  Kinetic    18.65189    13.31418    17.98398    -1.57862    -2.51889    -0.68926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19914    -2.37198    -0.47099    -0.64263    -1.02541    -0.28052
  in kB      -0.31906    -3.80033    -0.75461    -1.02961    -1.64290    -0.44944
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.318      -3.788      -0.682      -1.026      -1.673      -0.458

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.428E+01 0.156E+02 0.683E+01   -.431E+01 -.158E+02 -.688E+01   0.835E+00 0.305E+01 0.133E+01   -.395E-04 -.143E-03 -.663E-04
   -.428E+01 -.156E+02 -.683E+01   0.431E+01 0.158E+02 0.688E+01   -.835E+00 -.305E+01 -.133E+01   -.335E-04 -.121E-03 -.553E-04
 -----------------------------------------------------------------------------------------------
   0.103E-03 0.367E-03 0.181E-03   0.000E+00 0.000E+00 0.000E+00   0.708E-05 0.233E-04 0.168E-04   -.730E-04 -.264E-03 -.122E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89054      4.59998      4.82534         0.804613      2.940709      1.283748
      5.10946      5.40002      5.17466        -0.804576     -2.940583     -1.283672
 -----------------------------------------------------------------------------------
    total drift:                                0.000037      0.000126      0.000076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438499 eV

  energy  without entropy=       -6.48438499  energy(sigma->0) =       -6.48438499
 d Force =-0.3354989E-05[-0.480E-03, 0.473E-03]  d Energy =-0.1509848E-05-0.185E-05
 d Force =-0.1103846E-04[ 0.254E-02,-0.256E-02]  d Ewald  =-0.1104062E-04 0.216E-08
 


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


    POTLOK:  cpu time      0.1821: real time      0.1822


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484385  see above
  kinetic energy EKIN   =         0.026954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.78 K)
  nose potential ES     =        -0.002677
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0729: real time      0.0730
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3796: real time      1.3815


--------------------------------------- Ionic step       69  -------------------------------------------




--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0735
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1246: real time      0.1246
    MIXING:  cpu time      0.1169: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time      0.4250: real time      0.4252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1127778E-04  (-0.1176241E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.50365E-04    rms(broyden)= 0.50307E-04
  rms(prec ) = 0.85585E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294443
  -Hartree energ DENC   =       -24.94364272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595670
  PAW double counting   =        15.51320824      -15.54903661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31749011
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437365 eV

  energy without entropy =       -6.48437365  energy(sigma->0) =       -6.48437365


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    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      0.1159: real time      0.1160
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4067: real time      0.4068

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1271809E-05  (-0.3646029E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.28765E-04    rms(broyden)= 0.28761E-04
  rms(prec ) = 0.60365E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0645
  2.0645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294443
  -Hartree energ DENC   =       -24.94368682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595818
  PAW double counting   =        15.51318942      -15.54901770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31744886
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437492 eV

  energy without entropy =       -6.48437492  energy(sigma->0) =       -6.48437492


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




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1172: real time      0.1172
    MIXING:  cpu time      0.1205: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4024: real time      0.4026

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2369867E-05  (-0.2823569E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.12272E-04    rms(broyden)= 0.12270E-04
  rms(prec ) = 0.38885E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4253
  1.4253  1.4253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294443
  -Hartree energ DENC   =       -24.94379990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596488
  PAW double counting   =        15.51316417      -15.54899249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31734480
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437729 eV

  energy without entropy =       -6.48437729  energy(sigma->0) =       -6.48437729


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




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0659: real time      0.0658
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1711: real time      0.1712

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9400947E-06  (-0.4403873E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294443
  -Hartree energ DENC   =       -24.94383643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596593
  PAW double counting   =        15.51313726      -15.54896556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31731028
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437823 eV

  energy without entropy =       -6.48437823  energy(sigma->0) =       -6.48437823


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4309     alpha+bet : -0.0552

 val. band max:       -9.6586551413   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063593068   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522958345
 Fermi energy:        -9.5847421600

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2064      0.00000
      3      -0.1934      0.00000
      4       0.8868      0.00000
      5       0.8927      0.00000
      6       1.3256      0.00000
      7       1.3390      0.00000
      8       1.3555      0.00000
      9       1.7204      0.00000
     10       2.1942      0.00000
     11       2.2141      0.00000
     12       2.6409      0.00000
     13       2.6652      0.00000
     14       2.7050      0.00000
     15       2.8109      0.00000
     16       2.8337      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.002  -0.001
 -4.032  -6.860  -0.010  -0.004  -0.003
 -0.005  -0.010  -0.335   0.004   0.002
 -0.002  -0.004   0.004  -0.342   0.001
 -0.001  -0.003   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.220   0.091   0.060
 -0.368   0.054  -0.032  -0.013  -0.009
  0.220  -0.032   0.019   0.008   0.005
  0.091  -0.013   0.008   0.003   0.002
  0.060  -0.009   0.005   0.002   0.001


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


    CHARGE:  cpu time      0.1461: real time      0.1461
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1197: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.77172    10.14378    -0.51912     3.49470     5.29866     1.45001
  Hartree     7.58701     9.56242     7.79466     0.56722     0.86001     0.23537
  E(xc)      -5.59643    -5.42336    -5.57823     0.05119     0.07761     0.02124
  Local     -14.66145   -25.06645   -15.75524    -3.03104    -4.59564    -1.25766
  n-local    -4.64511    -5.07182    -4.68995    -0.12621    -0.19135    -0.05233
  augment     0.23069     0.21032     0.22853    -0.00601    -0.00911    -0.00248
  Kinetic    18.64555    13.22848    18.07612    -1.60201    -2.42899    -0.66463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20171    -2.40688    -0.43348    -0.65216    -0.98882    -0.27048
  in kB      -0.32317    -3.85625    -0.69452    -1.04488    -1.58426    -0.43336
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.322      -3.845      -0.620      -1.042      -1.614      -0.441

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.431E+01 0.158E+02 0.654E+01   -.434E+01 -.159E+02 -.659E+01   0.841E+00 0.307E+01 0.127E+01   -.106E-05 -.884E-05 0.483E-05
   -.431E+01 -.158E+02 -.654E+01   0.434E+01 0.159E+02 0.659E+01   -.841E+00 -.307E+01 -.127E+01   0.474E-05 0.217E-04 0.369E-05
 -----------------------------------------------------------------------------------------------
   -.248E-05 -.843E-05 -.106E-04   0.000E+00 0.000E+00 0.000E+00   -.407E-06 -.124E-05 -.226E-05   0.368E-05 0.128E-04 0.852E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88973      4.59702      4.83281         0.810485      2.962405      1.228826
      5.11027      5.40298      5.16719        -0.810484     -2.962402     -1.228830
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003     -0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437823 eV

  energy  without entropy=       -6.48437823  energy(sigma->0) =       -6.48437823
 d Force =-0.3318294E-05[-0.482E-03, 0.476E-03]  d Energy =-0.6753590E-05 0.344E-05
 d Force =-0.1113461E-04[ 0.256E-02,-0.258E-02]  d Ewald  =-0.1113679E-04 0.217E-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  =        -6.484378  see above
  kinetic energy EKIN   =         0.027106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.55 K)
  nose potential ES     =        -0.002826
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
    WAVPRE:  cpu time      0.0721: real time      0.0722
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      2.1542: real time      2.1564


--------------------------------------- Ionic step       70  -------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1209: real time      0.1210
    MIXING:  cpu time      0.1177: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time      0.4314: real time      0.4316

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1010645E-05  (-0.5645181E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.24840E-04    rms(broyden)= 0.24770E-04
  rms(prec ) = 0.47729E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85295560
  -Hartree energ DENC   =       -24.94438927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599801
  PAW double counting   =        15.51326258      -15.54909067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31680099
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437830 eV

  energy without entropy =       -6.48437830  energy(sigma->0) =       -6.48437830


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1639: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1799057E-06  (-0.1159347E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85295560
  -Hartree energ DENC   =       -24.94433817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599354
  PAW double counting   =        15.51329569      -15.54912373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31684785
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437848 eV

  energy without entropy =       -6.48437848  energy(sigma->0) =       -6.48437848


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0597       2 -41.0598
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.4058     alpha+bet : -0.0552

 val. band max:       -9.6584239227   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2058165542   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4526073685
 Fermi energy:        -9.5843472209

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2058      0.00000
      3      -0.1741      0.00000
      4       0.8911      0.00000
      5       0.8947      0.00000
      6       1.3263      0.00000
      7       1.3583      0.00000
      8       1.4114      0.00000
      9       1.7519      0.00000
     10       2.2574      0.00000
     11       2.2622      0.00000
     12       2.6564      0.00000
     13       2.6802      0.00000
     14       2.7179      0.00000
     15       2.8179      0.00000
     16       2.8616      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.002  -0.001
 -4.032  -6.860  -0.010  -0.004  -0.003
 -0.005  -0.010  -0.335   0.003   0.002
 -0.002  -0.004   0.003  -0.342   0.001
 -0.001  -0.003   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.222   0.087   0.061
 -0.368   0.054  -0.032  -0.013  -0.009
  0.222  -0.032   0.020   0.008   0.005
  0.087  -0.013   0.008   0.003   0.002
  0.061  -0.009   0.005   0.002   0.001


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


    CHARGE:  cpu time      0.1400: real time      0.1400
    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      0.0161: real time      0.0161
    MIXING:  cpu time      0.1189: real time      0.1189
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.75816    10.32580    -0.71468     3.54395     5.09518     1.39428
  Hartree     7.58920     9.59251     7.76219     0.57521     0.82697     0.22632
  E(xc)      -5.59626    -5.42074    -5.58111     0.05191     0.07463     0.02042
  Local     -14.67323   -25.22528   -15.58442    -3.07374    -4.41913    -1.20931
  n-local    -4.64556    -5.07831    -4.68292    -0.12799    -0.18400    -0.05031
  augment     0.23066     0.21001     0.22885    -0.00609    -0.00876    -0.00239
  Kinetic    18.63924    13.14563    18.16485    -1.62458    -2.33569    -0.63908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20437    -2.44064    -0.39750    -0.66133    -0.95081    -0.26007
  in kB      -0.32744    -3.91033    -0.63687    -1.05957    -1.52337    -0.41668
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.327      -3.900      -0.561      -1.057      -1.552      -0.424

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.434E+01 0.159E+02 0.624E+01   -.437E+01 -.160E+02 -.629E+01   0.847E+00 0.309E+01 0.122E+01   -.751E-05 -.167E-04 -.180E-04
   -.434E+01 -.159E+02 -.624E+01   0.437E+01 0.160E+02 0.629E+01   -.847E+00 -.309E+01 -.122E+01   -.249E-04 -.893E-04 -.358E-04
 -----------------------------------------------------------------------------------------------
   0.434E-04 0.149E-03 0.678E-04   0.000E+00 0.000E+00 0.000E+00   0.403E-05 0.116E-04 0.723E-05   -.324E-04 -.106E-03 -.538E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88896      4.59419      4.84036         0.816132      2.983200      1.173398
      5.11104      5.40581      5.15964        -0.816117     -2.983146     -1.173376
 -----------------------------------------------------------------------------------
    total drift:                                0.000015      0.000054      0.000021


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437848 eV

  energy  without entropy=       -6.48437848  energy(sigma->0) =       -6.48437848
 d Force =-0.2639972E-05[-0.484E-03, 0.479E-03]  d Energy = 0.2504564E-06-0.289E-05
 d Force =-0.1116515E-04[ 0.257E-02,-0.259E-02]  d Ewald  =-0.1117711E-04 0.120E-07
 


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


    POTLOK:  cpu time      0.1550: 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  =        -6.484378  see above
  kinetic energy EKIN   =         0.027239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.09 K)
  nose potential ES     =        -0.002955
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 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      0.0719: real time      0.0724
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3338: real time      1.3362


--------------------------------------- Ionic step       71  -------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0666: 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      0.1254: real time      0.1254
    MIXING:  cpu time      0.1172: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      0.4345: real time      0.4347

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3348643E-05  (-0.7833357E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.28734E-04    rms(broyden)= 0.28670E-04
  rms(prec ) = 0.72912E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85296674
  -Hartree energ DENC   =       -24.94436585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597630
  PAW double counting   =        15.51338669      -15.54921369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31681156
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437495 eV

  energy without entropy =       -6.48437495  energy(sigma->0) =       -6.48437495


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: 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
    --------------------------------------------
      LOOP:  cpu time      0.1642: real time      0.1643

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4878375E-06  (-0.3420142E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85296674
  -Hartree energ DENC   =       -24.94431810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597442
  PAW double counting   =        15.51338562      -15.54921282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31685773
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437544 eV

  energy without entropy =       -6.48437544  energy(sigma->0) =       -6.48437544


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0597
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4097     alpha+bet : -0.0552

 val. band max:       -9.6584288632   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2058345819   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4525942813
 Fermi energy:        -9.5843883629

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2058      0.00000
      3      -0.1780      0.00000
      4       0.8884      0.00000
      5       0.8922      0.00000
      6       1.3217      0.00000
      7       1.3513      0.00000
      8       1.4096      0.00000
      9       1.7470      0.00000
     10       2.2534      0.00000
     11       2.2618      0.00000
     12       2.6551      0.00000
     13       2.6782      0.00000
     14       2.7146      0.00000
     15       2.8112      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
 -2.340  -4.032  -0.005  -0.002  -0.001
 -4.032  -6.860  -0.010  -0.004  -0.003
 -0.005  -0.010  -0.335   0.003   0.002
 -0.002  -0.004   0.003  -0.343   0.001
 -0.001  -0.003   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.223   0.083   0.061
 -0.368   0.054  -0.033  -0.012  -0.009
  0.223  -0.033   0.020   0.007   0.005
  0.083  -0.012   0.007   0.003   0.002
  0.061  -0.009   0.005   0.002   0.001


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


    CHARGE:  cpu time      0.1400: real time      0.1400
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1108: real time      0.1109
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1192: real time      0.1192
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.74511    10.50095    -0.90287     3.59134     4.88463     1.33661
  Hartree     7.59136     9.62155     7.73100     0.58290     0.79280     0.21696
  E(xc)      -5.59605    -5.41819    -5.58382     0.05260     0.07155     0.01958
  Local     -14.68462   -25.37822   -15.42010    -3.11484    -4.23653    -1.15930
  n-local    -4.64603    -5.08459    -4.67619    -0.12970    -0.17640    -0.04823
  augment     0.23065     0.20971     0.22917    -0.00617    -0.00840    -0.00230
  Kinetic    18.63333    13.06603    18.25039    -1.64630    -2.23919    -0.61265
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20674    -2.47301    -0.36267    -0.67018    -0.91154    -0.24932
  in kB      -0.33124    -3.96221    -0.58107    -1.07375    -1.46045    -0.39945
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.331      -3.952      -0.504      -1.071      -1.488      -0.407

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

  length of vectors
    10.000000000 10.000000000 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 0.595E+01   -.440E+01 -.161E+02 -.599E+01   0.852E+00 0.311E+01 0.116E+01   0.177E-04 0.656E-04 0.163E-04
   -.437E+01 -.160E+02 -.595E+01   0.440E+01 0.161E+02 0.599E+01   -.852E+00 -.311E+01 -.116E+01   0.200E-04 0.585E-04 0.332E-04
 -----------------------------------------------------------------------------------------------
   -.492E-04 -.170E-03 -.676E-04   0.000E+00 0.000E+00 0.000E+00   -.440E-05 -.130E-04 -.604E-05   0.376E-04 0.124E-03 0.495E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88822      4.59147      4.84797         0.821537      3.003063      1.117489
      5.11178      5.40853      5.15203        -0.821553     -3.003122     -1.117514
 -----------------------------------------------------------------------------------
    total drift:                               -0.000016     -0.000059     -0.000024


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437544 eV

  energy  without entropy=       -6.48437544  energy(sigma->0) =       -6.48437544
 d Force =-0.1621596E-05[-0.485E-03, 0.482E-03]  d Energy =-0.3040711E-05 0.142E-05
 d Force =-0.1112870E-04[ 0.258E-02,-0.260E-02]  d Ewald  =-0.1113087E-04 0.217E-08
 


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


    POTLOK:  cpu time      0.1531: real time      0.1532


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484375  see above
  kinetic energy EKIN   =         0.027349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.37 K)
  nose potential ES     =        -0.003061
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0716: real time      0.0716
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3334: real time      1.3354


--------------------------------------- Ionic step       72  -------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0755
    SETDIJ:  cpu time      0.0663: 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      0.1243: real time      0.1243
    MIXING:  cpu time      0.1172: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      0.4261: real time      0.4263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6908101E-06  (-0.7512986E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355563 magnetization 

 Broyden mixing:
  rms(total) = 0.67629E-04    rms(broyden)= 0.67598E-04
  rms(prec ) = 0.95001E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85297776
  -Hartree energ DENC   =       -24.94444490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601219
  PAW double counting   =        15.51413729      -15.54996641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31677800
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437564 eV

  energy without entropy =       -6.48437564  energy(sigma->0) =       -6.48437564


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0498: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1705: real time      0.1706

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2564879E-06  (-0.5107811E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355563 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85297776
  -Hartree energ DENC   =       -24.94432264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599617
  PAW double counting   =        15.51396634      -15.54979482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31688515
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437590 eV

  energy without entropy =       -6.48437590  energy(sigma->0) =       -6.48437590


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0596       2 -41.0599
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4077     alpha+bet : -0.0552

 val. band max:       -9.6584425744   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055825188   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4528600556
 Fermi energy:        -9.5843823502

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2056      0.00000
      3      -0.1756      0.00000
      4       0.8907      0.00000
      5       0.8937      0.00000
      6       1.3263      0.00000
      7       1.3552      0.00000
      8       1.4104      0.00000
      9       1.7466      0.00000
     10       2.2531      0.00000
     11       2.2633      0.00000
     12       2.6553      0.00000
     13       2.6781      0.00000
     14       2.7172      0.00000
     15       2.8153      0.00000
     16       2.8588      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.002  -0.001
 -4.032  -6.860  -0.010  -0.003  -0.003
 -0.005  -0.010  -0.335   0.003   0.002
 -0.002  -0.003   0.003  -0.343   0.001
 -0.001  -0.003   0.002   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.225   0.079   0.061
 -0.368   0.054  -0.033  -0.012  -0.009
  0.225  -0.033   0.020   0.007   0.005
  0.079  -0.012   0.007   0.002   0.002
  0.061  -0.009   0.005   0.002   0.002


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


    CHARGE:  cpu time      0.1448: real time      0.1448
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1103: real time      0.1103
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1194: real time      0.1194
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.73260    10.66889    -1.08332     3.63678     4.66732     1.27711
  Hartree     7.59343     9.64939     7.70108     0.59027     0.75753     0.20731
  E(xc)      -5.59590    -5.41576    -5.58647     0.05327     0.06836     0.01870
  Local     -14.69555   -25.52488   -15.26253    -3.15425    -4.04805    -1.10768
  n-local    -4.64648    -5.09060    -4.66973    -0.13134    -0.16855    -0.04608
  augment     0.23063     0.20944     0.22949    -0.00625    -0.00803    -0.00220
  Kinetic    18.62762    12.98967    18.33242    -1.66714    -2.13957    -0.58537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20909    -2.50410    -0.32931    -0.67865    -0.87099    -0.23821
  in kB      -0.33501    -4.01201    -0.52761    -1.08732    -1.39547    -0.38166
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.334      -4.003      -0.449      -1.085      -1.422      -0.389

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

  length of vectors
    10.000000000 10.000000000 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 0.565E+01   -.443E+01 -.162E+02 -.569E+01   0.858E+00 0.313E+01 0.110E+01   -.297E-04 -.957E-04 -.469E-04
   -.440E+01 -.161E+02 -.565E+01   0.443E+01 0.162E+02 0.569E+01   -.858E+00 -.313E+01 -.110E+01   -.546E-04 -.196E-03 -.714E-04
 -----------------------------------------------------------------------------------------------
   0.118E-03 0.400E-03 0.144E-03   0.000E+00 0.000E+00 0.000E+00   0.953E-05 0.257E-04 0.102E-04   -.843E-04 -.291E-03 -.118E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88752      4.58889      4.85565         0.826739      3.022114      1.061125
      5.11248      5.41111      5.14435        -0.826696     -3.021979     -1.061090
 -----------------------------------------------------------------------------------
    total drift:                                0.000043      0.000135      0.000036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437590 eV

  energy  without entropy=       -6.48437590  energy(sigma->0) =       -6.48437590
 d Force =-0.6447144E-06[-0.486E-03, 0.485E-03]  d Energy = 0.4594606E-06-0.110E-05
 d Force =-0.1102461E-04[ 0.259E-02,-0.261E-02]  d Ewald  =-0.1102675E-04 0.214E-08
 


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


    POTLOK:  cpu time      0.1531: real time      0.1532


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484376  see above
  kinetic energy EKIN   =         0.027434
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.36 K)
  nose potential ES     =        -0.003142
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
    WAVPRE:  cpu time      0.0720: real time      0.0720
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3376: real time      1.3395


--------------------------------------- Ionic step       73  -------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    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      0.1251: real time      0.1252
    MIXING:  cpu time      0.1165: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time      0.4264: real time      0.4266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6221509E-06  (-0.7918361E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.77699E-04    rms(broyden)= 0.77665E-04
  rms(prec ) = 0.10261E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85298862
  -Hartree energ DENC   =       -24.94375870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594217
  PAW double counting   =        15.51365238      -15.54947936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31740781
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437627 eV

  energy without entropy =       -6.48437627  energy(sigma->0) =       -6.48437627


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1793: real time      0.1794

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1499367E-06  (-0.4314135E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85298862
  -Hartree energ DENC   =       -24.94382604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595069
  PAW double counting   =        15.51378990      -15.54961729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31734871
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437642 eV

  energy without entropy =       -6.48437642  energy(sigma->0) =       -6.48437642


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0603       2 -41.0599
 
 
 
 E-fermi :  -9.5848     XC(G=0):  -0.4315     alpha+bet : -0.0552

 val. band max:       -9.6586743567   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063024075   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523719492
 Fermi energy:        -9.5847819934

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2063      0.00000
      3      -0.1934      0.00000
      4       0.8852      0.00000
      5       0.8892      0.00000
      6       1.3204      0.00000
      7       1.3410      0.00000
      8       1.3607      0.00000
      9       1.7152      0.00000
     10       2.2147      0.00000
     11       2.2195      0.00000
     12       2.6392      0.00000
     13       2.6627      0.00000
     14       2.7038      0.00000
     15       2.8068      0.00000
     16       2.8302      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.002  -0.001
 -4.032  -6.860  -0.010  -0.003  -0.003
 -0.005  -0.010  -0.335   0.003   0.003
 -0.002  -0.003   0.003  -0.343   0.001
 -0.001  -0.003   0.003   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.226   0.075   0.062
 -0.368   0.054  -0.033  -0.011  -0.009
  0.226  -0.033   0.020   0.007   0.006
  0.075  -0.011   0.007   0.002   0.002
  0.062  -0.009   0.006   0.002   0.002


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


    CHARGE:  cpu time      0.1506: real time      0.1506
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1200: real time      0.1200
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.72065    10.82930    -1.25566     3.68018     4.44362     1.21587
  Hartree     7.59547     9.67606     7.67256     0.59732     0.72124     0.19737
  E(xc)      -5.59567    -5.41339    -5.58891     0.05390     0.06509     0.01781
  Local     -14.70604   -25.66506   -15.11209    -3.19191    -3.85406    -1.05457
  n-local    -4.64693    -5.09638    -4.66358    -0.13291    -0.16048    -0.04386
  augment     0.23061     0.20917     0.22981    -0.00632    -0.00765    -0.00209
  Kinetic    18.62235    12.91686    18.41094    -1.68705    -2.03705    -0.55731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21111    -2.53368    -0.29718    -0.68679    -0.82929    -0.22679
  in kB      -0.33823    -4.05941    -0.47613    -1.10036    -1.32867    -0.36336
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.338      -4.051      -0.397      -1.098      -1.354      -0.370

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.443E+01 0.162E+02 0.534E+01   -.446E+01 -.163E+02 -.538E+01   0.863E+00 0.315E+01 0.104E+01   0.397E-04 0.140E-03 0.452E-04
   -.443E+01 -.162E+02 -.534E+01   0.446E+01 0.163E+02 0.538E+01   -.863E+00 -.315E+01 -.104E+01   0.580E-04 0.208E-03 0.718E-04
 -----------------------------------------------------------------------------------------------
   -.136E-03 -.483E-03 -.165E-03   0.000E+00 0.000E+00 0.000E+00   -.991E-05 -.319E-04 -.112E-04   0.978E-04 0.348E-03 0.117E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88685      4.58644      4.86338         0.831648      3.040063      1.004240
      5.11315      5.41356      5.13662        -0.831697     -3.040230     -1.004299
 -----------------------------------------------------------------------------------
    total drift:                               -0.000049     -0.000167     -0.000059


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437642 eV

  energy  without entropy=       -6.48437642  energy(sigma->0) =       -6.48437642
 d Force =-0.4274796E-06[-0.488E-03, 0.487E-03]  d Energy = 0.5155996E-06-0.943E-06
 d Force =-0.1085291E-04[ 0.260E-02,-0.262E-02]  d Ewald  =-0.1085501E-04 0.210E-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  =        -6.484376  see above
  kinetic energy EKIN   =         0.027492
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.03 K)
  nose potential ES     =        -0.003197
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3542: real time      1.3563


--------------------------------------- Ionic step       74  -------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0743
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1242: real time      0.1243
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4279: real time      0.4281

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7827991E-05  (-0.8225417E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.67341E-04    rms(broyden)= 0.67284E-04
  rms(prec ) = 0.10341E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299923
  -Hartree energ DENC   =       -24.94360679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595686
  PAW double counting   =        15.51411861      -15.54994723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31757554
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436844 eV

  energy without entropy =       -6.48436844  energy(sigma->0) =       -6.48436844


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0549
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1220: real time      0.1220
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4223: real time      0.4224

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1271788E-05  (-0.5419821E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.35927E-04    rms(broyden)= 0.35923E-04
  rms(prec ) = 0.65881E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9950
  1.9950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299923
  -Hartree energ DENC   =       -24.94366275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595917
  PAW double counting   =        15.51408600      -15.54991446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31752332
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436971 eV

  energy without entropy =       -6.48436971  energy(sigma->0) =       -6.48436971


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




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1166: real time      0.1167
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4023: real time      0.4026

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2174782E-05  (-0.3281105E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.12516E-04    rms(broyden)= 0.12514E-04
  rms(prec ) = 0.39529E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4288
  1.4288  1.4288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299923
  -Hartree energ DENC   =       -24.94375804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596233
  PAW double counting   =        15.51399825      -15.54982655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31743354
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437189 eV

  energy without entropy =       -6.48437189  energy(sigma->0) =       -6.48437189


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




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1285: real time      0.1286
    MIXING:  cpu time      0.1181: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      0.4183: real time      0.4184

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1039766E-05  (-0.5631975E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.81350E-05    rms(broyden)= 0.81349E-05
  rms(prec ) = 0.31878E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4649
  4.6550  1.3138  1.4258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299923
  -Hartree energ DENC   =       -24.94381018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596437
  PAW double counting   =        15.51397434      -15.54980263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31738449
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437293 eV

  energy without entropy =       -6.48437293  energy(sigma->0) =       -6.48437293


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




--------------------------------------- Iteration     74(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    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
    CHARGE:  cpu time      0.1222: real time      0.1222
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4067: real time      0.4068

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3798578E-05  (-0.9955745E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.30312E-05    rms(broyden)= 0.30310E-05
  rms(prec ) = 0.40281E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5701
  6.5291  1.4314  1.4314  0.8886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299923
  -Hartree energ DENC   =       -24.94404010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597165
  PAW double counting   =        15.51380494      -15.54963292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716595
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437672 eV

  energy without entropy =       -6.48437672  energy(sigma->0) =       -6.48437672


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




--------------------------------------- Iteration     74(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1707: real time      0.1708

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2450180E-07  (-0.3089795E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299923
  -Hartree energ DENC   =       -24.94404154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597132
  PAW double counting   =        15.51381044      -15.54963842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716421
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437675 eV

  energy without entropy =       -6.48437675  energy(sigma->0) =       -6.48437675


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4094     alpha+bet : -0.0552

 val. band max:       -9.6585821035   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2057496355   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4528324680
 Fermi energy:        -9.5844923700

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2057      0.00000
      3      -0.1761      0.00000
      4       0.8905      0.00000
      5       0.8934      0.00000
      6       1.3292      0.00000
      7       1.3651      0.00000
      8       1.3984      0.00000
      9       1.7461      0.00000
     10       2.2452      0.00000
     11       2.2505      0.00000
     12       2.6530      0.00000
     13       2.6728      0.00000
     14       2.7129      0.00000
     15       2.8291      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
 -2.340  -4.032  -0.005  -0.002  -0.001
 -4.032  -6.860  -0.010  -0.003  -0.003
 -0.005  -0.010  -0.335   0.003   0.003
 -0.002  -0.003   0.003  -0.343   0.001
 -0.001  -0.003   0.003   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.227   0.070   0.062
 -0.368   0.054  -0.033  -0.010  -0.009
  0.227  -0.033   0.020   0.006   0.006
  0.070  -0.010   0.006   0.002   0.002
  0.062  -0.009   0.006   0.002   0.002


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


    CHARGE:  cpu time      0.1379: real time      0.1379
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0162: 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      -1.70928    10.98183    -1.41955     3.72146     4.21392     1.15299
  Hartree     7.59734     9.70133     7.64537     0.60402     0.68395     0.18716
  E(xc)      -5.59553    -5.41119    -5.59132     0.05451     0.06172     0.01689
  Local     -14.71595   -25.79822   -14.96895    -3.22771    -3.65482    -1.00003
  n-local    -4.64733    -5.10183    -4.65770    -0.13440    -0.15219    -0.04159
  augment     0.23059     0.20892     0.23010    -0.00640    -0.00725    -0.00198
  Kinetic    18.61712    12.84746    18.48541    -1.70597    -1.93173    -0.52848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21330    -2.56196    -0.26690    -0.69450    -0.78639    -0.21504
  in kB      -0.34174    -4.10472    -0.42763    -1.11271    -1.25994    -0.34454
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.341      -4.098      -0.347      -1.111      -1.284      -0.351

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

  length of vectors
    10.000000000 10.000000000 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 0.504E+01   -.448E+01 -.164E+02 -.507E+01   0.868E+00 0.317E+01 0.982E+00   0.196E-05 0.641E-05 0.319E-05
   -.445E+01 -.163E+02 -.504E+01   0.448E+01 0.164E+02 0.507E+01   -.868E+00 -.317E+01 -.982E+00   0.907E-06 0.253E-05 0.117E-05
 -----------------------------------------------------------------------------------------------
   -.333E-05 -.107E-04 -.536E-05   0.000E+00 0.000E+00 0.000E+00   -.358E-06 -.825E-06 -.927E-06   0.286E-05 0.894E-05 0.436E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88622      4.58412      4.87116         0.836318      3.057159      0.947026
      5.11378      5.41588      5.12884        -0.836319     -3.057162     -0.947028
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000003     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437675 eV

  energy  without entropy=       -6.48437675  energy(sigma->0) =       -6.48437675
 d Force =-0.6173273E-06[-0.489E-03, 0.487E-03]  d Energy = 0.3314882E-06-0.949E-06
 d Force =-0.1061424E-04[ 0.260E-02,-0.262E-02]  d Ewald  =-0.1061629E-04 0.205E-08
 


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


    POTLOK:  cpu time      0.1545: real time      0.1546


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484377  see above
  kinetic energy EKIN   =         0.027522
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.37 K)
  nose potential ES     =        -0.003225
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
    WAVPRE:  cpu time      0.0718: real time      0.0718
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.9847: real time      2.9873


--------------------------------------- Ionic step       75  -------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0739
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1219: real time      0.1219
    MIXING:  cpu time      0.1167: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time      0.4225: real time      0.4227

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1409363E-05  (-0.5374402E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.37107E-04    rms(broyden)= 0.37049E-04
  rms(prec ) = 0.64428E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300955
  -Hartree energ DENC   =       -24.94445362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599410
  PAW double counting   =        15.51342624      -15.54925392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31678408
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437531 eV

  energy without entropy =       -6.48437531  energy(sigma->0) =       -6.48437531


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0579: real time      0.0579
       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) :-0.1023004E-06  (-0.6509246E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300955
  -Hartree energ DENC   =       -24.94437036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598617
  PAW double counting   =        15.51339883      -15.54922643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31685961
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437542 eV

  energy without entropy =       -6.48437542  energy(sigma->0) =       -6.48437542


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0598
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.4037     alpha+bet : -0.0552

 val. band max:       -9.6584298029   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2056668471   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4527629559
 Fermi energy:        -9.5843413720

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2057      0.00000
      3      -0.1727      0.00000
      4       0.8899      0.00000
      5       0.8945      0.00000
      6       1.3253      0.00000
      7       1.3618      0.00000
      8       1.4126      0.00000
      9       1.7583      0.00000
     10       2.2617      0.00000
     11       2.2646      0.00000
     12       2.6616      0.00000
     13       2.6791      0.00000
     14       2.7185      0.00000
     15       2.8245      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
 -2.340  -4.032  -0.005  -0.001  -0.001
 -4.032  -6.860  -0.010  -0.003  -0.003
 -0.005  -0.010  -0.334   0.003   0.003
 -0.001  -0.003   0.003  -0.343   0.001
 -0.001  -0.003   0.003   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.228   0.066   0.062
 -0.368   0.054  -0.033  -0.010  -0.009
  0.228  -0.033   0.021   0.006   0.006
  0.066  -0.010   0.006   0.002   0.002
  0.062  -0.009   0.006   0.002   0.002


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


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1123: real time      0.1124
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1174: real time      0.1174
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.69853    11.12622    -1.57469     3.76053     3.97863     1.08858
  Hartree     7.59908     9.72521     7.61961     0.61036     0.64575     0.17670
  E(xc)      -5.59539    -5.40911    -5.59359     0.05508     0.05827     0.01594
  Local     -14.72530   -25.92423   -14.83345    -3.26158    -3.45074    -0.94416
  n-local    -4.64770    -5.10698    -4.65213    -0.13581    -0.14369    -0.03926
  augment     0.23057     0.20868     0.23037    -0.00647    -0.00684    -0.00187
  Kinetic    18.61214    12.78175    18.55583    -1.72388    -1.82385    -0.49895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21539    -2.58873    -0.23830    -0.70178    -0.74247    -0.20302
  in kB      -0.34509    -4.14761    -0.38180    -1.12438    -1.18957    -0.32527
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.345      -4.141      -0.300      -1.123      -1.212      -0.331

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

  length of vectors
    10.000000000 10.000000000 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 0.473E+01   -.451E+01 -.165E+02 -.477E+01   0.872E+00 0.319E+01 0.923E+00   0.283E-04 0.107E-03 0.325E-04
   -.447E+01 -.164E+02 -.473E+01   0.451E+01 0.165E+02 0.477E+01   -.872E+00 -.319E+01 -.923E+00   0.186E-04 0.645E-04 0.220E-04
 -----------------------------------------------------------------------------------------------
   -.661E-04 -.236E-03 -.783E-04   0.000E+00 0.000E+00 0.000E+00   -.532E-05 -.176E-04 -.713E-05   0.469E-04 0.171E-03 0.545E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88563      4.58194      4.87899         0.840656      3.073113      0.889407
      5.11437      5.41806      5.12101        -0.840680     -3.073195     -0.889438
 -----------------------------------------------------------------------------------
    total drift:                               -0.000025     -0.000082     -0.000031


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437542 eV

  energy  without entropy=       -6.48437542  energy(sigma->0) =       -6.48437542
 d Force =-0.9969824E-06[-0.489E-03, 0.487E-03]  d Energy =-0.1331565E-05 0.335E-06
 d Force =-0.1031015E-04[ 0.261E-02,-0.263E-02]  d Ewald  =-0.1031214E-04 0.199E-08
 


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


    POTLOK:  cpu time      0.1550: real time      0.1551


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484375  see above
  kinetic energy EKIN   =         0.027521
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.37 K)
  nose potential ES     =        -0.003225
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0720: real time      0.0721
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3341: real time      1.3360


--------------------------------------- Ionic step       76  -------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0738
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1212
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4313: real time      0.4315

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2616476E-05  (-0.4253697E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.33522E-04    rms(broyden)= 0.33457E-04
  rms(prec ) = 0.87284E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301949
  -Hartree energ DENC   =       -24.94468108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599960
  PAW double counting   =        15.51286341      -15.54869063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31656992
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437270 eV

  energy without entropy =       -6.48437270  energy(sigma->0) =       -6.48437270


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




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1645: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3204115E-06  (-0.1908397E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301949
  -Hartree energ DENC   =       -24.94460245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599553
  PAW double counting   =        15.51289761      -15.54872492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31664470
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437302 eV

  energy without entropy =       -6.48437302  energy(sigma->0) =       -6.48437302


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0597       2 -41.0598
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.4078     alpha+bet : -0.0552

 val. band max:       -9.6583223514   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2060478160   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522745354
 Fermi energy:        -9.5842737266

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6583      2.00000
      2      -0.2060      0.00000
      3      -0.1771      0.00000
      4       0.8865      0.00000
      5       0.8917      0.00000
      6       1.3202      0.00000
      7       1.3530      0.00000
      8       1.4109      0.00000
      9       1.7543      0.00000
     10       2.2590      0.00000
     11       2.2648      0.00000
     12       2.6596      0.00000
     13       2.6770      0.00000
     14       2.7149      0.00000
     15       2.8183      0.00000
     16       2.8569      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.001  -0.001
 -4.032  -6.860  -0.010  -0.003  -0.003
 -0.005  -0.010  -0.334   0.003   0.003
 -0.001  -0.003   0.003  -0.343   0.001
 -0.001  -0.003   0.003   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.229   0.062   0.063
 -0.368   0.054  -0.034  -0.009  -0.009
  0.229  -0.034   0.021   0.006   0.006
  0.062  -0.009   0.006   0.002   0.002
  0.063  -0.009   0.006   0.002   0.002


------------------------ 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      0.0195
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1176: real time      0.1176
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.68839    11.26218    -1.72077     3.79732     3.73819     1.02278
  Hartree     7.60073     9.74771     7.59537     0.61632     0.60673     0.16602
  E(xc)      -5.59526    -5.40715    -5.59573     0.05562     0.05476     0.01498
  Local     -14.73413   -26.04291   -14.70586    -3.29348    -3.24220    -0.88708
  n-local    -4.64805    -5.11184    -4.64689    -0.13714    -0.13501    -0.03689
  augment     0.23055     0.20845     0.23060    -0.00653    -0.00643    -0.00176
  Kinetic    18.60747    12.71990    18.62217    -1.74074    -1.71363    -0.46879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21732    -2.61391    -0.21135    -0.70864    -0.69760    -0.19074
  in kB      -0.34819    -4.18794    -0.33863    -1.13536    -1.11768    -0.30559
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.348      -4.182      -0.256      -1.134      -1.139      -0.311

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

  length of vectors
    10.000000000 10.000000000 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 0.443E+01   -.453E+01 -.165E+02 -.446E+01   0.876E+00 0.320E+01 0.863E+00   -.121E-04 -.383E-04 -.180E-04
   -.450E+01 -.164E+02 -.443E+01   0.453E+01 0.165E+02 0.446E+01   -.876E+00 -.320E+01 -.863E+00   -.259E-04 -.101E-03 -.277E-04
 -----------------------------------------------------------------------------------------------
   0.524E-04 0.192E-03 0.592E-04   0.000E+00 0.000E+00 0.000E+00   0.371E-05 0.138E-04 0.621E-05   -.380E-04 -.139E-03 -.457E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88507      4.57989      4.88686         0.844743      3.088192      0.831582
      5.11493      5.42011      5.11314        -0.844725     -3.088125     -0.831562
 -----------------------------------------------------------------------------------
    total drift:                                0.000018      0.000067      0.000020


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437302 eV

  energy  without entropy=       -6.48437302  energy(sigma->0) =       -6.48437302
 d Force =-0.1445924E-05[-0.489E-03, 0.487E-03]  d Energy =-0.2398365E-05 0.952E-06
 d Force =-0.9942830E-05[ 0.260E-02,-0.262E-02]  d Ewald  =-0.9944737E-05 0.191E-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  =        -6.484373  see above
  kinetic energy EKIN   =         0.027491
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.02 K)
  nose potential ES     =        -0.003198
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3302: real time      1.3319


--------------------------------------- Ionic step       77  -------------------------------------------




--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0743
    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      0.1218: real time      0.1219
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4273: real time      0.4274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8271401E-06  (-0.4198671E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.65206E-04    rms(broyden)= 0.65174E-04
  rms(prec ) = 0.95535E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85302901
  -Hartree energ DENC   =       -24.94440044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598919
  PAW double counting   =        15.51262033      -15.54844817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31684821
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437187 eV

  energy without entropy =       -6.48437187  energy(sigma->0) =       -6.48437187


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




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1650: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1973474E-06  (-0.2551161E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85302901
  -Hartree energ DENC   =       -24.94434604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598515
  PAW double counting   =        15.51260282      -15.54843057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31689886
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437207 eV

  energy without entropy =       -6.48437207  energy(sigma->0) =       -6.48437207


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0597
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4051     alpha+bet : -0.0552

 val. band max:       -9.6584494280   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055617528   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4528876752
 Fermi energy:        -9.5843809737

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2056      0.00000
      3      -0.1739      0.00000
      4       0.8902      0.00000
      5       0.8930      0.00000
      6       1.3294      0.00000
      7       1.3556      0.00000
      8       1.4120      0.00000
      9       1.7525      0.00000
     10       2.2582      0.00000
     11       2.2672      0.00000
     12       2.6594      0.00000
     13       2.6781      0.00000
     14       2.7181      0.00000
     15       2.8261      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
 -2.340  -4.032  -0.005  -0.001  -0.001
 -4.032  -6.860  -0.010  -0.003  -0.003
 -0.005  -0.010  -0.334   0.002   0.003
 -0.001  -0.003   0.002  -0.343   0.001
 -0.001  -0.003   0.003   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.231   0.057   0.063
 -0.368   0.054  -0.034  -0.008  -0.009
  0.231  -0.034   0.021   0.005   0.006
  0.057  -0.008   0.005   0.001   0.001
  0.063  -0.009   0.006   0.001   0.002


------------------------ 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      0.1112: real time      0.1113
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1209: real time      0.1209
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.67891    11.38948    -1.85755     3.83177     3.49305     0.95569
  Hartree     7.60234     9.76886     7.57273     0.62192     0.56694     0.15513
  E(xc)      -5.59510    -5.40529    -5.59770     0.05612     0.05116     0.01400
  Local     -14.74244   -26.15413   -14.58645    -3.32337    -3.02959    -0.82889
  n-local    -4.64840    -5.11641    -4.64200    -0.13839    -0.12616    -0.03446
  augment     0.23054     0.20825     0.23082    -0.00659    -0.00600    -0.00164
  Kinetic    18.60324    12.66208    18.68443    -1.75654    -1.60127    -0.43804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21899    -2.63741    -0.18598    -0.71506    -0.65187    -0.17822
  in kB      -0.35087    -4.22560    -0.29797    -1.14566    -1.04441    -0.28554
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.351      -4.221      -0.215      -1.144      -1.064      -0.291

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

  length of vectors
    10.000000000 10.000000000 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 0.412E+01   -.455E+01 -.166E+02 -.415E+01   0.880E+00 0.322E+01 0.802E+00   0.444E-04 0.164E-03 0.419E-04
   -.452E+01 -.165E+02 -.412E+01   0.455E+01 0.166E+02 0.415E+01   -.880E+00 -.322E+01 -.802E+00   0.329E-04 0.115E-03 0.384E-04
 -----------------------------------------------------------------------------------------------
   -.113E-03 -.398E-03 -.995E-04   0.000E+00 0.000E+00 0.000E+00   -.814E-05 -.262E-04 -.653E-05   0.774E-04 0.279E-03 0.803E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88455      4.57799      4.89476         0.848517      3.102116      0.773530
      5.11545      5.42201      5.10524        -0.848560     -3.102262     -0.773555
 -----------------------------------------------------------------------------------
    total drift:                               -0.000044     -0.000146     -0.000026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437207 eV

  energy  without entropy=       -6.48437207  energy(sigma->0) =       -6.48437207
 d Force =-0.1472320E-05[-0.488E-03, 0.485E-03]  d Energy =-0.9502042E-06-0.522E-06
 d Force =-0.9515344E-05[ 0.260E-02,-0.262E-02]  d Ewald  =-0.9517161E-05 0.182E-08
 


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


    POTLOK:  cpu time      0.1553: real time      0.1554


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484372  see above
  kinetic energy EKIN   =         0.027432
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.34 K)
  nose potential ES     =        -0.003144
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
    WAVPRE:  cpu time      0.0720: real time      0.0720
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3268: real time      1.3285


--------------------------------------- Ionic step       78  -------------------------------------------




--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0747
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1193: real time      0.1193
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4244: real time      0.4246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1388502E-05  (-0.4426475E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.71851E-04    rms(broyden)= 0.71811E-04
  rms(prec ) = 0.95606E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85303803
  -Hartree energ DENC   =       -24.94388175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596046
  PAW double counting   =        15.51213168      -15.54795960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31734574
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437048 eV

  energy without entropy =       -6.48437048  energy(sigma->0) =       -6.48437048


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




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    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      0.1649: real time      0.1649

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2689564E-06  (-0.4308195E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85303803
  -Hartree energ DENC   =       -24.94389757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596108
  PAW double counting   =        15.51212628      -15.54795420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31733080
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437075 eV

  energy without entropy =       -6.48437075  energy(sigma->0) =       -6.48437075


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0602
 
 
 
 E-fermi :  -9.5848     XC(G=0):  -0.4302     alpha+bet : -0.0552

 val. band max:       -9.6586654025   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2057610335   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4529043690
 Fermi energy:        -9.5847876132

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2058      0.00000
      3      -0.1922      0.00000
      4       0.8855      0.00000
      5       0.8894      0.00000
      6       1.3241      0.00000
      7       1.3389      0.00000
      8       1.3624      0.00000
      9       1.7147      0.00000
     10       2.2139      0.00000
     11       2.2250      0.00000
     12       2.6396      0.00000
     13       2.6649      0.00000
     14       2.7071      0.00000
     15       2.8081      0.00000
     16       2.8277      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.001  -0.001
 -4.032  -6.860  -0.010  -0.002  -0.003
 -0.005  -0.010  -0.334   0.002   0.003
 -0.001  -0.002   0.002  -0.343   0.001
 -0.001  -0.003   0.003   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.231   0.053   0.063
 -0.368   0.054  -0.034  -0.008  -0.009
  0.231  -0.034   0.021   0.005   0.006
  0.053  -0.008   0.005   0.001   0.001
  0.063  -0.009   0.006   0.001   0.002


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


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1105: real time      0.1105
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -1.67008    11.50792    -1.98481     3.86383     3.24367     0.88744
  Hartree     7.60385     9.78856     7.55168     0.62712     0.52647     0.14406
  E(xc)      -5.59494    -5.40354    -5.59951     0.05659     0.04751     0.01300
  Local     -14.75020   -26.25765   -14.47537    -3.35118    -2.81332    -0.76971
  n-local    -4.64874    -5.12068    -4.63746    -0.13955    -0.11715    -0.03200
  augment     0.23053     0.20806     0.23103    -0.00664    -0.00558    -0.00152
  Kinetic    18.59935    12.60834    18.74242    -1.77124    -1.48697    -0.40676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22048    -2.65923    -0.16228    -0.72106    -0.60536    -0.16550
  in kB      -0.35325    -4.26056    -0.26000    -1.15527    -0.96990    -0.26516
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.353      -4.256      -0.177      -1.154      -0.988      -0.270

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.453E+01 0.166E+02 0.381E+01   -.457E+01 -.167E+02 -.383E+01   0.884E+00 0.323E+01 0.742E+00   -.495E-04 -.176E-03 -.442E-04
   -.453E+01 -.166E+02 -.381E+01   0.457E+01 0.167E+02 0.383E+01   -.884E+00 -.323E+01 -.742E+00   -.439E-04 -.155E-03 -.326E-04
 -----------------------------------------------------------------------------------------------
   0.135E-03 0.462E-03 0.118E-03   0.000E+00 0.000E+00 0.000E+00   0.104E-04 0.299E-04 0.106E-04   -.934E-04 -.330E-03 -.768E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88407      4.57622      4.90268         0.852098      3.115292      0.715378
      5.11593      5.42378      5.09732        -0.852046     -3.115131     -0.715326
 -----------------------------------------------------------------------------------
    total drift:                                0.000052      0.000161      0.000052


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437075 eV

  energy  without entropy=       -6.48437075  energy(sigma->0) =       -6.48437075
 d Force =-0.1155430E-05[-0.487E-03, 0.484E-03]  d Energy =-0.1316893E-05 0.161E-06
 d Force =-0.9031598E-05[ 0.259E-02,-0.261E-02]  d Ewald  =-0.9023583E-05-0.801E-08
 


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


    POTLOK:  cpu time      0.1541: real time      0.1542


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484371  see above
  kinetic energy EKIN   =         0.027346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.34 K)
  nose potential ES     =        -0.003064
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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      0.0719: real time      0.0720
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3230: real time      1.3248


--------------------------------------- Ionic step       79  -------------------------------------------




--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0667: 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      0.1183: real time      0.1183
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4229: real time      0.4231

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1002301E-04  (-0.4881773E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.62852E-04    rms(broyden)= 0.62793E-04
  rms(prec ) = 0.10590E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304653
  -Hartree energ DENC   =       -24.94343041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594991
  PAW double counting   =        15.51164111      -15.54746966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31778436
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436046 eV

  energy without entropy =       -6.48436046  energy(sigma->0) =       -6.48436046


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




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1179: real time      0.1180
    MIXING:  cpu time      0.1174: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time      0.4147: real time      0.4149

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1746102E-05  (-0.5563457E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.33721E-04    rms(broyden)= 0.33717E-04
  rms(prec ) = 0.72593E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9360
  1.9360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304653
  -Hartree energ DENC   =       -24.94352234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595487
  PAW double counting   =        15.51164765      -15.54747615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31769919
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436221 eV

  energy without entropy =       -6.48436221  energy(sigma->0) =       -6.48436221


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




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1252: real time      0.1252
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4148: real time      0.4149

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3042761E-05  (-0.3471158E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.13781E-04    rms(broyden)= 0.13779E-04
  rms(prec ) = 0.47664E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4356
  1.4356  1.4356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304653
  -Hartree energ DENC   =       -24.94365725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595870
  PAW double counting   =        15.51156667      -15.54739507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31757127
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436525 eV

  energy without entropy =       -6.48436525  energy(sigma->0) =       -6.48436525


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




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1234: real time      0.1234
    MIXING:  cpu time      0.1209: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4160: real time      0.4162

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1883365E-05  (-0.1005578E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.88523E-05    rms(broyden)= 0.88522E-05
  rms(prec ) = 0.36262E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3824
  4.3957  1.1135  1.6381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304653
  -Hartree energ DENC   =       -24.94375252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596213
  PAW double counting   =        15.51151702      -15.54734538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31748133
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436713 eV

  energy without entropy =       -6.48436713  energy(sigma->0) =       -6.48436713


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




--------------------------------------- Iteration     79(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0429: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1179: real time      0.1179
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4039: real time      0.4040

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4493507E-05  (-0.9785882E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.34951E-05    rms(broyden)= 0.34948E-05
  rms(prec ) = 0.50971E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9201
  7.7468  1.4891  1.4891  0.9553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304653
  -Hartree energ DENC   =       -24.94405001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597132
  PAW double counting   =        15.51132792      -15.54715598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719783
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437163 eV

  energy without entropy =       -6.48437163  energy(sigma->0) =       -6.48437163


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




--------------------------------------- Iteration     79(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1789: real time      0.1791

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5095135E-07  (-0.5315925E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304653
  -Hartree energ DENC   =       -24.94405354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597095
  PAW double counting   =        15.51132589      -15.54715391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719402
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437168 eV

  energy without entropy =       -6.48437168  energy(sigma->0) =       -6.48437168


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4099     alpha+bet : -0.0552

 val. band max:       -9.6585970104   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2053927502   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4532042602
 Fermi energy:        -9.5844834812

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2054      0.00000
      3      -0.1763      0.00000
      4       0.8895      0.00000
      5       0.8930      0.00000
      6       1.3238      0.00000
      7       1.3691      0.00000
      8       1.3973      0.00000
      9       1.7455      0.00000
     10       2.2472      0.00000
     11       2.2495      0.00000
     12       2.6567      0.00000
     13       2.6699      0.00000
     14       2.7130      0.00000
     15       2.8233      0.00000
     16       2.8676      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.001  -0.001
 -4.032  -6.860  -0.010  -0.002  -0.003
 -0.005  -0.010  -0.334   0.002   0.003
 -0.001  -0.002   0.002  -0.343   0.001
 -0.001  -0.003   0.003   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.232   0.049   0.064
 -0.368   0.054  -0.034  -0.007  -0.009
  0.232  -0.034   0.021   0.005   0.006
  0.049  -0.007   0.005   0.001   0.001
  0.064  -0.009   0.006   0.001   0.002


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


    CHARGE:  cpu time      0.1433: real time      0.1433
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1117: real time      0.1119
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1228: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.66192    11.61732    -2.10236     3.89344     2.99051     0.81817
  Hartree     7.60519     9.80668     7.53217     0.63193     0.48538     0.13281
  E(xc)      -5.59484    -5.40196    -5.60124     0.05703     0.04380     0.01198
  Local     -14.75731   -26.35316   -14.37270    -3.37686    -2.59374    -0.70962
  n-local    -4.64902    -5.12459    -4.63324    -0.14062    -0.10801    -0.02950
  augment     0.23052     0.20788     0.23123    -0.00669    -0.00514    -0.00140
  Kinetic    18.59560    12.55856    18.79584    -1.78482    -1.37090    -0.37500
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22204    -2.67952    -0.14056    -0.72660    -0.55809    -0.15257
  in kB      -0.35575    -4.29306    -0.22519    -1.16413    -0.89417    -0.24444
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.355      -4.290      -0.141      -1.163      -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
 -----------------------------------------------------------------------------------------------
   0.455E+01 0.166E+02 0.350E+01   -.458E+01 -.168E+02 -.352E+01   0.887E+00 0.324E+01 0.682E+00   -.641E-06 -.205E-05 -.289E-06
   -.455E+01 -.166E+02 -.350E+01   0.458E+01 0.168E+02 0.352E+01   -.887E+00 -.324E+01 -.682E+00   -.196E-05 -.732E-05 -.226E-05
 -----------------------------------------------------------------------------------------------
   0.308E-05 0.105E-04 0.405E-05   0.000E+00 0.000E+00 0.000E+00   0.333E-06 0.947E-06 0.610E-06   -.260E-05 -.937E-05 -.255E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88363      4.57460      4.91062         0.855318      3.127143      0.657060
      5.11637      5.42540      5.08938        -0.855317     -3.127141     -0.657058
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437168 eV

  energy  without entropy=       -6.48437168  energy(sigma->0) =       -6.48437168
 d Force =-0.4609285E-06[-0.484E-03, 0.483E-03]  d Energy = 0.9247199E-06-0.139E-05
 d Force =-0.8495754E-05[ 0.259E-02,-0.260E-02]  d Ewald  =-0.8497354E-05 0.160E-08
 


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


    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  =        -6.484372  see above
  kinetic energy EKIN   =         0.027235
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.05 K)
  nose potential ES     =        -0.002960
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0719: real time      0.0719
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.9974: real time      3.0001


--------------------------------------- Ionic step       80  -------------------------------------------




--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1163: real time      0.1163
    MIXING:  cpu time      0.1186: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4258: real time      0.4259

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2079434E-06  (-0.3854948E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355563 magnetization 

 Broyden mixing:
  rms(total) = 0.35971E-04    rms(broyden)= 0.35914E-04
  rms(prec ) = 0.71236E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85305444
  -Hartree energ DENC   =       -24.94455318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599441
  PAW double counting   =        15.51024215      -15.54606960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31672607
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437142 eV

  energy without entropy =       -6.48437142  energy(sigma->0) =       -6.48437142


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




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1644: real time      0.1645

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1686636E-06  (-0.1462963E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355563 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85305444
  -Hartree energ DENC   =       -24.94442776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598159
  PAW double counting   =        15.51017618      -15.54600347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31683900
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437159 eV

  energy without entropy =       -6.48437159  energy(sigma->0) =       -6.48437159


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0600
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.4014     alpha+bet : -0.0552

 val. band max:       -9.6584194983   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2057651824   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4526543159
 Fermi energy:        -9.5843156470

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2058      0.00000
      3      -0.1712      0.00000
      4       0.8886      0.00000
      5       0.8951      0.00000
      6       1.3240      0.00000
      7       1.3687      0.00000
      8       1.4132      0.00000
      9       1.7633      0.00000
     10       2.2641      0.00000
     11       2.2651      0.00000
     12       2.6657      0.00000
     13       2.6754      0.00000
     14       2.7204      0.00000
     15       2.8311      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
 -2.340  -4.032  -0.005  -0.001  -0.001
 -4.032  -6.860  -0.010  -0.002  -0.003
 -0.005  -0.010  -0.334   0.002   0.003
 -0.001  -0.002   0.002  -0.343   0.001
 -0.001  -0.003   0.003   0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.233   0.044   0.064
 -0.368   0.054  -0.034  -0.007  -0.009
  0.233  -0.034   0.022   0.004   0.006
  0.044  -0.007   0.004   0.001   0.001
  0.064  -0.009   0.006   0.001   0.002


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


    CHARGE:  cpu time      0.1440: real time      0.1440
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1109: real time      0.1109
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1186: real time      0.1186
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.65444    11.71755    -2.21005     3.92058     2.73405     0.74800
  Hartree     7.60638     9.82324     7.51427     0.63633     0.44375     0.12142
  E(xc)      -5.59475    -5.40052    -5.60282     0.05742     0.04005     0.01095
  Local     -14.76379   -26.44060   -14.27861    -3.40039    -2.37129    -0.64875
  n-local    -4.64927    -5.12816    -4.62936    -0.14159    -0.09875    -0.02697
  augment     0.23050     0.20771     0.23141    -0.00674    -0.00470    -0.00128
  Kinetic    18.59208    12.51290    18.84469    -1.79726    -1.25331    -0.34283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22355    -2.69813    -0.12073    -0.73166    -0.51021    -0.13947
  in kB      -0.35817    -4.32289    -0.19343    -1.17224    -0.81744    -0.22345
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.358      -4.320      -0.109      -1.171      -0.833      -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
 -----------------------------------------------------------------------------------------------
   0.457E+01 0.167E+02 0.319E+01   -.460E+01 -.168E+02 -.321E+01   0.890E+00 0.325E+01 0.621E+00   -.200E-04 -.708E-04 -.161E-04
   -.457E+01 -.167E+02 -.319E+01   0.460E+01 0.168E+02 0.321E+01   -.890E+00 -.325E+01 -.621E+00   -.232E-04 -.870E-04 -.252E-04
 -----------------------------------------------------------------------------------------------
   0.616E-04 0.220E-03 0.565E-04   0.000E+00 0.000E+00 0.000E+00   0.480E-05 0.159E-04 0.687E-05   -.432E-04 -.158E-03 -.412E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88322      4.57311      4.91857         0.858288      3.138037      0.598645
      5.11678      5.42689      5.08143        -0.858265     -3.137959     -0.598623
 -----------------------------------------------------------------------------------
    total drift:                                0.000023      0.000078      0.000022


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437159 eV

  energy  without entropy=       -6.48437159  energy(sigma->0) =       -6.48437159
 d Force = 0.1740824E-06[-0.482E-03, 0.482E-03]  d Energy =-0.9023112E-07 0.264E-06
 d Force =-0.7912511E-05[ 0.257E-02,-0.259E-02]  d Ewald  =-0.7913996E-05 0.148E-08
 


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


    POTLOK:  cpu time      0.1544: 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  =        -6.484372  see above
  kinetic energy EKIN   =         0.027102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.50 K)
  nose potential ES     =        -0.002833
  nose kinetic   EPS    =         0.000022
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
    WAVPRE:  cpu time      0.0718: real time      0.0718
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3304: real time      1.3323


--------------------------------------- Ionic step       81  -------------------------------------------




--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0742
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1165: real time      0.1165
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4262: real time      0.4264

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7636889E-06  (-0.2266066E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.30899E-04    rms(broyden)= 0.30830E-04
  rms(prec ) = 0.10550E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306173
  -Hartree energ DENC   =       -24.94493182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600778
  PAW double counting   =        15.50914439      -15.54497136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31636781
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437065 eV

  energy without entropy =       -6.48437065  energy(sigma->0) =       -6.48437065


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




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1792: real time      0.1793

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3790942E-06  (-0.2319297E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306173
  -Hartree energ DENC   =       -24.94483362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600404
  PAW double counting   =        15.50919627      -15.54502338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31646251
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437103 eV

  energy without entropy =       -6.48437103  energy(sigma->0) =       -6.48437103


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0597
 
 
 
 E-fermi :  -9.5842     XC(G=0):  -0.4064     alpha+bet : -0.0552

 val. band max:       -9.6582312544   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2066843380   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515469164
 Fermi energy:        -9.5841782767

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6582      2.00000
      2      -0.2067      0.00000
      3      -0.1768      0.00000
      4       0.8847      0.00000
      5       0.8915      0.00000
      6       1.3171      0.00000
      7       1.3574      0.00000
      8       1.4111      0.00000
      9       1.7598      0.00000
     10       2.2630      0.00000
     11       2.2646      0.00000
     12       2.6627      0.00000
     13       2.6727      0.00000
     14       2.7166      0.00000
     15       2.8251      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
 -2.340  -4.032  -0.005  -0.001  -0.001
 -4.032  -6.860  -0.010  -0.002  -0.003
 -0.005  -0.010  -0.334   0.002   0.003
 -0.001  -0.002   0.002  -0.344   0.000
 -0.001  -0.003   0.003   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.234   0.040   0.064
 -0.368   0.054  -0.034  -0.006  -0.009
  0.234  -0.034   0.022   0.004   0.006
  0.040  -0.006   0.004   0.001   0.001
  0.064  -0.009   0.006   0.001   0.002


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


    CHARGE:  cpu time      0.1501: real time      0.1501
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.1265: real time      0.1265
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.64766    11.80850    -2.30779     3.94521     2.47474     0.67705
  Hartree     7.60746     9.83826     7.49803     0.64032     0.40166     0.10990
  E(xc)      -5.59468    -5.39923    -5.60426     0.05778     0.03625     0.00992
  Local     -14.76968   -26.51994   -14.19322    -3.42174    -2.14638    -0.58721
  n-local    -4.64950    -5.13140    -4.62584    -0.14248    -0.08939    -0.02441
  augment     0.23049     0.20755     0.23160    -0.00679    -0.00425    -0.00115
  Kinetic    18.58890    12.47148    18.88901    -1.80855    -1.13444    -0.31032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22492    -2.71503    -0.10274    -0.73624    -0.46181    -0.12623
  in kB      -0.36036    -4.34995    -0.16460    -1.17959    -0.73990    -0.20224
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.360      -4.348      -0.081      -1.179      -0.754      -0.206

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.458E+01 0.167E+02 0.287E+01   -.461E+01 -.169E+02 -.289E+01   0.893E+00 0.327E+01 0.560E+00   0.245E-04 0.866E-04 0.172E-04
   -.458E+01 -.167E+02 -.287E+01   0.461E+01 0.169E+02 0.289E+01   -.893E+00 -.327E+01 -.560E+00   0.715E-05 0.159E-04 -.946E-06
 -----------------------------------------------------------------------------------------------
   -.400E-04 -.140E-03 -.227E-04   0.000E+00 0.000E+00 0.000E+00   -.327E-05 -.111E-04 -.168E-05   0.316E-04 0.103E-03 0.163E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88286      4.57177      4.92652         0.860957      3.147809      0.540144
      5.11714      5.42823      5.07348        -0.860969     -3.147857     -0.540152
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000049     -0.000008


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437103 eV

  energy  without entropy=       -6.48437103  energy(sigma->0) =       -6.48437103
 d Force = 0.2306496E-06[-0.479E-03, 0.480E-03]  d Energy =-0.5532583E-06 0.784E-06
 d Force =-0.7286947E-05[ 0.256E-02,-0.258E-02]  d Ewald  =-0.7288301E-05 0.135E-08
 


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


    POTLOK:  cpu time      0.1824: real time      0.1824


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484371  see above
  kinetic energy EKIN   =         0.026947
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.71 K)
  nose potential ES     =        -0.002685
  nose kinetic   EPS    =         0.000029
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    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      1.3914: real time      1.3933


--------------------------------------- Ionic step       82  -------------------------------------------




--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0744
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1188: real time      0.1188
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4277: real time      0.4279

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1325855E-06  (-0.2135162E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.69672E-04    rms(broyden)= 0.69645E-04
  rms(prec ) = 0.93663E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306836
  -Hartree energ DENC   =       -24.94422252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599062
  PAW double counting   =        15.50884561      -15.54467395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706532
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437079 eV

  energy without entropy =       -6.48437079  energy(sigma->0) =       -6.48437079


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




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1790: real time      0.1791

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3570464E-06  (-0.5686218E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306836
  -Hartree energ DENC   =       -24.94412210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597577
  PAW double counting   =        15.50874039      -15.54456829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31715170
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437114 eV

  energy without entropy =       -6.48437114  energy(sigma->0) =       -6.48437114


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0602
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4111     alpha+bet : -0.0552

 val. band max:       -9.6585758504   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055586467   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4530172037
 Fermi energy:        -9.5846119581

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2056      0.00000
      3      -0.1783      0.00000
      4       0.8893      0.00000
      5       0.8927      0.00000
      6       1.3318      0.00000
      7       1.3469      0.00000
      8       1.4056      0.00000
      9       1.7400      0.00000
     10       2.2504      0.00000
     11       2.2580      0.00000
     12       2.6500      0.00000
     13       2.6713      0.00000
     14       2.7195      0.00000
     15       2.8255      0.00000
     16       2.8424      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.001  -0.001
 -4.032  -6.860  -0.010  -0.002  -0.003
 -0.005  -0.010  -0.334   0.002   0.003
 -0.001  -0.002   0.002  -0.344   0.000
 -0.001  -0.003   0.003   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.235   0.036   0.064
 -0.368   0.054  -0.034  -0.005  -0.009
  0.235  -0.034   0.022   0.003   0.006
  0.036  -0.005   0.003   0.001   0.001
  0.064  -0.009   0.006   0.001   0.002


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


    CHARGE:  cpu time      0.1385: real time      0.1385
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1114: real time      0.1114
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1210: 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      -1.64156    11.89011    -2.39548     3.96732     2.21305     0.60545
  Hartree     7.60855     9.85189     7.48357     0.64392     0.35920     0.09828
  E(xc)      -5.59455    -5.39800    -5.60550     0.05811     0.03241     0.00887
  Local     -14.77509   -26.59134   -14.11673    -3.44093    -1.91944    -0.52512
  n-local    -4.64975    -5.13435    -4.62273    -0.14328    -0.07993    -0.02183
  augment     0.23048     0.20742     0.23178    -0.00683    -0.00380    -0.00104
  Kinetic    18.58632    12.43455    18.92905    -1.81868    -1.01451    -0.27751
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22584    -2.72998    -0.08628    -0.74038    -0.41303    -0.11289
  in kB      -0.36184    -4.37391    -0.13824    -1.18622    -0.66174    -0.18088
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.362      -4.372      -0.054      -1.186      -0.674      -0.184

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.459E+01 0.168E+02 0.256E+01   -.463E+01 -.169E+02 -.258E+01   0.896E+00 0.327E+01 0.500E+00   -.432E-04 -.146E-03 -.317E-04
   -.459E+01 -.168E+02 -.256E+01   0.463E+01 0.169E+02 0.258E+01   -.896E+00 -.327E+01 -.500E+00   -.507E-04 -.171E-03 -.263E-04
 -----------------------------------------------------------------------------------------------
   0.127E-03 0.439E-03 0.928E-04   0.000E+00 0.000E+00 0.000E+00   0.961E-05 0.274E-04 0.104E-04   -.939E-04 -.318E-03 -.579E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88253      4.57057      4.93447         0.863412      3.156813      0.481696
      5.11747      5.42943      5.06553        -0.863370     -3.156665     -0.481651
 -----------------------------------------------------------------------------------
    total drift:                                0.000043      0.000148      0.000045


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437114 eV

  energy  without entropy=       -6.48437114  energy(sigma->0) =       -6.48437114
 d Force =-0.3898896E-07[-0.477E-03, 0.477E-03]  d Energy = 0.1105376E-06-0.150E-06
 d Force =-0.6624318E-05[ 0.255E-02,-0.256E-02]  d Ewald  =-0.6625541E-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  =        -6.484371  see above
  kinetic energy EKIN   =         0.026775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.71 K)
  nose potential ES     =        -0.002519
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0728: real time      0.0728
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3469: real time      1.3489


--------------------------------------- Ionic step       83  -------------------------------------------




--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    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      0.1189: real time      0.1189
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4323: real time      0.4324

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1017649E-04  (-0.2523819E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355575 magnetization 

 Broyden mixing:
  rms(total) = 0.78234E-04    rms(broyden)= 0.78203E-04
  rms(prec ) = 0.12162E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307429
  -Hartree energ DENC   =       -24.94335302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593537
  PAW double counting   =        15.50812224      -15.54395025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31787566
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436061 eV

  energy without entropy =       -6.48436061  energy(sigma->0) =       -6.48436061


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




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1242: real time      0.1243
    MIXING:  cpu time      0.1199: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4231: real time      0.4234

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2028890E-05  (-0.1882626E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.43693E-04    rms(broyden)= 0.43690E-04
  rms(prec ) = 0.79298E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9219
  1.9219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307429
  -Hartree energ DENC   =       -24.94355442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595679
  PAW double counting   =        15.50826723      -15.54409574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31769720
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436264 eV

  energy without entropy =       -6.48436264  energy(sigma->0) =       -6.48436264


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




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0500: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1255: real time      0.1256
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4173: real time      0.4175

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3152692E-05  (-0.4626692E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.13539E-04    rms(broyden)= 0.13536E-04
  rms(prec ) = 0.46147E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3971
  1.3971  1.3971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307429
  -Hartree energ DENC   =       -24.94368143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596012
  PAW double counting   =        15.50814000      -15.54396850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31757671
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436579 eV

  energy without entropy =       -6.48436579  energy(sigma->0) =       -6.48436579


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




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    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      0.1222: real time      0.1222
    MIXING:  cpu time      0.1210: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4142: real time      0.4143

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1152463E-05  (-0.4176748E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.96238E-05    rms(broyden)= 0.96234E-05
  rms(prec ) = 0.38896E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6224
  0.9225  1.9724  1.9724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307429
  -Hartree energ DENC   =       -24.94372876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596095
  PAW double counting   =        15.50810241      -15.54393083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31753143
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436694 eV

  energy without entropy =       -6.48436694  energy(sigma->0) =       -6.48436694


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




--------------------------------------- Iteration     83(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0554
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1261: real time      0.1261
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4188: real time      0.4190

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4522643E-05  (-0.8495164E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.63129E-05    rms(broyden)= 0.63128E-05
  rms(prec ) = 0.11117E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4679
  6.1642  1.3949  1.3949  0.9177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307429
  -Hartree energ DENC   =       -24.94398272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596547
  PAW double counting   =        15.50788469      -15.54371266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728696
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437147 eV

  energy without entropy =       -6.48437147  energy(sigma->0) =       -6.48437147


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




--------------------------------------- Iteration     83(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0657: real time      0.0656
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1638: real time      0.1639

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2244978E-06  (-0.2635758E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307429
  -Hartree energ DENC   =       -24.94403483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596898
  PAW double counting   =        15.50788044      -15.54370846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723855
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437169 eV

  energy without entropy =       -6.48437169  energy(sigma->0) =       -6.48437169


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4150     alpha+bet : -0.0552

 val. band max:       -9.6586192738   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2051246184   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4534946553
 Fermi energy:        -9.5845008525

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2051      0.00000
      3      -0.1798      0.00000
      4       0.8875      0.00000
      5       0.8926      0.00000
      6       1.3142      0.00000
      7       1.3707      0.00000
      8       1.3882      0.00000
      9       1.7374      0.00000
     10       2.2372      0.00000
     11       2.2418      0.00000
     12       2.6578      0.00000
     13       2.6643      0.00000
     14       2.7120      0.00000
     15       2.8115      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
 -2.340  -4.032  -0.005  -0.001  -0.001
 -4.032  -6.860  -0.010  -0.001  -0.003
 -0.005  -0.010  -0.334   0.001   0.003
 -0.001  -0.001   0.001  -0.344   0.000
 -0.001  -0.003   0.003   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.235   0.031   0.064
 -0.368   0.054  -0.034  -0.005  -0.009
  0.235  -0.034   0.022   0.003   0.006
  0.031  -0.005   0.003   0.000   0.001
  0.064  -0.009   0.006   0.001   0.002


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


    CHARGE:  cpu time      0.1436: real time      0.1436
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1112: real time      0.1112
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1207: real time      0.1208
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.63616    11.96231    -2.47308     3.98689     1.94943     0.53333
  Hartree     7.60946     9.86389     7.47072     0.64710     0.31640     0.08657
  E(xc)      -5.59446    -5.39695    -5.60662     0.05840     0.02855     0.00781
  Local     -14.77981   -26.65443   -14.04897    -3.45791    -1.69078    -0.46256
  n-local    -4.64995    -5.13695    -4.61995    -0.14399    -0.07041    -0.01923
  augment     0.23048     0.20731     0.23191    -0.00686    -0.00336    -0.00092
  Kinetic    18.58391    12.40174    18.96440    -1.82767    -0.89364    -0.24444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22679    -2.74334    -0.07184    -0.74405    -0.36381    -0.09945
  in kB      -0.36336    -4.39533    -0.11510    -1.19211    -0.58290    -0.15933
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.363      -4.394      -0.031      -1.192      -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
 -----------------------------------------------------------------------------------------------
   0.461E+01 0.168E+02 0.225E+01   -.464E+01 -.170E+02 -.227E+01   0.898E+00 0.328E+01 0.439E+00   -.157E-05 -.391E-05 -.173E-05
   -.461E+01 -.168E+02 -.225E+01   0.464E+01 0.170E+02 0.227E+01   -.898E+00 -.328E+01 -.439E+00   0.453E-06 0.170E-05 -.370E-05
 -----------------------------------------------------------------------------------------------
   0.963E-06 0.152E-05 0.487E-05   0.000E+00 0.000E+00 0.000E+00   0.299E-06 0.252E-06 0.125E-05   -.111E-05 -.221E-05 -.543E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88224      4.56951      4.94242         0.865518      3.164560      0.423253
      5.11776      5.43049      5.05758        -0.865518     -3.164560     -0.423252
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437169 eV

  energy  without entropy=       -6.48437169  energy(sigma->0) =       -6.48437169
 d Force =-0.2272227E-06[-0.473E-03, 0.473E-03]  d Energy = 0.5476470E-06-0.775E-06
 d Force =-0.5930028E-05[ 0.253E-02,-0.254E-02]  d Ewald  =-0.5931111E-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  =        -6.484372  see above
  kinetic energy EKIN   =         0.026588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.53 K)
  nose potential ES     =        -0.002337
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    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      3.0137: real time      3.0165


--------------------------------------- Ionic step       84  -------------------------------------------




--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0742
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1250: real time      0.1250
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.4336: real time      0.4337

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3196921E-05  (-0.3903585E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355561 magnetization 

 Broyden mixing:
  rms(total) = 0.45833E-04    rms(broyden)= 0.45794E-04
  rms(prec ) = 0.71285E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307950
  -Hartree energ DENC   =       -24.94434316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599380
  PAW double counting   =        15.50705730      -15.54288560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31695654
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436827 eV

  energy without entropy =       -6.48436827  energy(sigma->0) =       -6.48436827


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




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0553
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1636: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8707459E-06  (-0.3475002E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355561 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307950
  -Hartree energ DENC   =       -24.94416192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596865
  PAW double counting   =        15.50685003      -15.54267764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711419
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436914 eV

  energy without entropy =       -6.48436914  energy(sigma->0) =       -6.48436914


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0602
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4060     alpha+bet : -0.0552

 val. band max:       -9.6585570939   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2054056639   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4531514300
 Fermi energy:        -9.5843652697

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2054      0.00000
      3      -0.1735      0.00000
      4       0.8880      0.00000
      5       0.8978      0.00000
      6       1.3058      0.00000
      7       1.3847      0.00000
      8       1.4100      0.00000
      9       1.7496      0.00000
     10       2.2485      0.00000
     11       2.2581      0.00000
     12       2.6512      0.00000
     13       2.6755      0.00000
     14       2.7261      0.00000
     15       2.8067      0.00000
     16       2.8809      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.001  -0.001
 -4.032  -6.860  -0.010  -0.001  -0.003
 -0.005  -0.010  -0.334   0.001   0.003
 -0.001  -0.001   0.001  -0.344   0.000
 -0.001  -0.003   0.003   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.236   0.027   0.064
 -0.368   0.054  -0.034  -0.004  -0.009
  0.236  -0.034   0.022   0.003   0.006
  0.027  -0.004   0.003   0.000   0.001
  0.064  -0.009   0.006   0.001   0.002


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


    CHARGE:  cpu time      0.1418: real time      0.1419
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1191: real time      0.1192
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.63146    12.02512    -2.54058     4.00392     1.68429     0.46079
  Hartree     7.61023     9.87428     7.45950     0.64986     0.27336     0.07480
  E(xc)      -5.59440    -5.39604    -5.60760     0.05864     0.02467     0.00675
  Local     -14.78390   -26.70925   -13.99000    -3.47268    -1.46082    -0.39965
  n-local    -4.65011    -5.13919    -4.61752    -0.14460    -0.06084    -0.01661
  augment     0.23047     0.20720     0.23200    -0.00689    -0.00291    -0.00080
  Kinetic    18.58172    12.37313    18.99506    -1.83549    -0.77207    -0.21119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22772    -2.75501    -0.05940    -0.74724    -0.31431    -0.08591
  in kB      -0.36485    -4.41402    -0.09517    -1.19720    -0.50357    -0.13765
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.365      -4.413      -0.011      -1.197      -0.513      -0.140

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.462E+01 0.169E+02 0.194E+01   -.465E+01 -.170E+02 -.196E+01   0.900E+00 0.329E+01 0.379E+00   -.301E-04 -.111E-03 -.933E-05
   -.462E+01 -.169E+02 -.194E+01   0.465E+01 0.170E+02 0.196E+01   -.900E+00 -.329E+01 -.379E+00   -.193E-04 -.790E-04 -.236E-04
 -----------------------------------------------------------------------------------------------
   0.679E-04 0.264E-03 0.410E-04   0.000E+00 0.000E+00 0.000E+00   0.347E-05 0.177E-04 0.566E-05   -.494E-04 -.190E-03 -.329E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88199      4.56860      4.95036         0.867353      3.171322      0.364909
      5.11801      5.43140      5.04964        -0.867331     -3.171230     -0.364896
 -----------------------------------------------------------------------------------
    total drift:                                0.000022      0.000092      0.000014


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436914 eV

  energy  without entropy=       -6.48436914  energy(sigma->0) =       -6.48436914
 d Force =-0.2281046E-06[-0.470E-03, 0.470E-03]  d Energy =-0.2550672E-05 0.232E-05
 d Force =-0.5209548E-05[ 0.251E-02,-0.252E-02]  d Ewald  =-0.5210494E-05 0.946E-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  =        -6.484369  see above
  kinetic energy EKIN   =         0.026389
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.23 K)
  nose potential ES     =        -0.002144
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0728: real time      0.0728
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3376: real time      1.3396


--------------------------------------- Ionic step       85  -------------------------------------------




--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0734
    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      0.1245: real time      0.1245
    MIXING:  cpu time      0.1177: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      0.4253: real time      0.4255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2422389E-05  (-0.1414321E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.22775E-04    rms(broyden)= 0.22688E-04
  rms(prec ) = 0.73517E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308398
  -Hartree energ DENC   =       -24.94443038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597838
  PAW double counting   =        15.50593943      -15.54176641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31685727
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436585 eV

  energy without entropy =       -6.48436585  energy(sigma->0) =       -6.48436585


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




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1184: real time      0.1184
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4164: real time      0.4166

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1333907E-05  (-0.2581046E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.18437E-04    rms(broyden)= 0.18431E-04
  rms(prec ) = 0.62339E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8540
  1.8540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308398
  -Hartree energ DENC   =       -24.94442694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598340
  PAW double counting   =        15.50607371      -15.54190097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31686678
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436718 eV

  energy without entropy =       -6.48436718  energy(sigma->0) =       -6.48436718


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




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1201: real time      0.1202
    MIXING:  cpu time      0.1319: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time      0.4170: real time      0.4171

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3825915E-05  (-0.1329883E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.86934E-05    rms(broyden)= 0.86927E-05
  rms(prec ) = 0.22706E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2493
  0.9166  3.5819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308398
  -Hartree energ DENC   =       -24.94434454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599543
  PAW double counting   =        15.50645498      -15.54228329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31696399
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437101 eV

  energy without entropy =       -6.48437101  energy(sigma->0) =       -6.48437101


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




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1781: real time      0.1782

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2475902E-06  (-0.1519027E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308398
  -Hartree energ DENC   =       -24.94425466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598926
  PAW double counting   =        15.50646175      -15.54229002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704799
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437125 eV

  energy without entropy =       -6.48437125  energy(sigma->0) =       -6.48437125


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4039     alpha+bet : -0.0552

 val. band max:       -9.6585239948   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055258114   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4529981834
 Fermi energy:        -9.5844607070

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2055      0.00000
      3      -0.1729      0.00000
      4       0.8918      0.00000
      5       0.8933      0.00000
      6       1.3309      0.00000
      7       1.3605      0.00000
      8       1.4118      0.00000
      9       1.7566      0.00000
     10       2.2607      0.00000
     11       2.2617      0.00000
     12       2.6640      0.00000
     13       2.6725      0.00000
     14       2.7191      0.00000
     15       2.8315      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
 -2.340  -4.032  -0.005  -0.000  -0.001
 -4.032  -6.860  -0.010  -0.001  -0.003
 -0.005  -0.010  -0.334   0.001   0.003
 -0.000  -0.001   0.001  -0.344   0.000
 -0.001  -0.003   0.003   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.236   0.023   0.065
 -0.368   0.054  -0.035  -0.003  -0.009
  0.236  -0.035   0.022   0.002   0.006
  0.023  -0.003   0.002   0.000   0.001
  0.065  -0.009   0.006   0.001   0.002


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


    CHARGE:  cpu time      0.1402: real time      0.1402
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1201: real time      0.1201
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.62746    12.07852    -2.59798     4.01842     1.41806     0.38796
  Hartree     7.61088     9.88312     7.44998     0.65221     0.23016     0.06297
  E(xc)      -5.59436    -5.39528    -5.60846     0.05886     0.02077     0.00568
  Local     -14.78739   -26.75585   -13.93988    -3.48524    -1.22991    -0.33648
  n-local    -4.65025    -5.14109    -4.61546    -0.14513    -0.05122    -0.01398
  augment     0.23046     0.20710     0.23207    -0.00691    -0.00245    -0.00067
  Kinetic    18.57987    12.34886    19.02111    -1.84212    -0.65006    -0.17781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22850    -2.76489    -0.04886    -0.74991    -0.26465    -0.07234
  in kB      -0.36610    -4.42984    -0.07829    -1.20149    -0.42402    -0.11590
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.366      -4.429       0.005      -1.201      -0.432      -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
 -----------------------------------------------------------------------------------------------
   0.462E+01 0.169E+02 0.163E+01   -.466E+01 -.170E+02 -.164E+01   0.901E+00 0.330E+01 0.318E+00   0.522E-05 0.157E-04 0.441E-05
   -.462E+01 -.169E+02 -.163E+01   0.466E+01 0.170E+02 0.164E+01   -.901E+00 -.330E+01 -.318E+00   -.119E-04 -.448E-04 -.988E-06
 -----------------------------------------------------------------------------------------------
   0.916E-05 0.358E-04 -.214E-05   0.000E+00 0.000E+00 0.000E+00   0.537E-06 0.282E-05 -.107E-05   -.664E-05 -.291E-04 0.342E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88178      4.56782      4.95828         0.868901      3.177002      0.306650
      5.11822      5.43218      5.04172        -0.868898     -3.176993     -0.306650
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000010      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437125 eV

  energy  without entropy=       -6.48437125  energy(sigma->0) =       -6.48437125
 d Force =-0.3446451E-06[-0.467E-03, 0.466E-03]  d Energy = 0.2114277E-05-0.246E-05
 d Force =-0.4468338E-05[ 0.249E-02,-0.250E-02]  d Ewald  =-0.4479016E-05 0.107E-07
 


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


    POTLOK:  cpu time      0.1555: real time      0.1555


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484371  see above
  kinetic energy EKIN   =         0.026183
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.84 K)
  nose potential ES     =        -0.001942
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 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      0.0717: real time      0.0717
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.1767: real time      2.1787


--------------------------------------- Ionic step       86  -------------------------------------------




--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0574: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1290: real time      0.1290
    MIXING:  cpu time      0.1172: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      0.4456: real time      0.4457

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1745965E-04  (-0.1071352E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.29252E-04    rms(broyden)= 0.29217E-04
  rms(prec ) = 0.83807E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308769
  -Hartree energ DENC   =       -24.94377591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597402
  PAW double counting   =        15.50602051      -15.54184867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31749762
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435355 eV

  energy without entropy =       -6.48435355  energy(sigma->0) =       -6.48435355


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




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0549
    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      0.1218: real time      0.1218
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4061: real time      0.4063

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3877771E-05  (-0.1554944E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.21603E-04    rms(broyden)= 0.21600E-04
  rms(prec ) = 0.68823E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6797
  1.6797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308769
  -Hartree energ DENC   =       -24.94382915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597438
  PAW double counting   =        15.50603036      -15.54185862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31744851
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435742 eV

  energy without entropy =       -6.48435742  energy(sigma->0) =       -6.48435742


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




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0547
    SETDIJ:  cpu time      0.0663: 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      0.1174: real time      0.1175
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4088: real time      0.4090

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9568026E-05  (-0.1293481E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.92005E-05    rms(broyden)= 0.91999E-05
  rms(prec ) = 0.28986E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6686
  1.1696  4.1677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308769
  -Hartree energ DENC   =       -24.94390697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596453
  PAW double counting   =        15.50588541      -15.54171366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31737041
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436699 eV

  energy without entropy =       -6.48436699  energy(sigma->0) =       -6.48436699


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




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    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      0.1177: real time      0.1177
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4100: real time      0.4101

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3299094E-05  (-0.5390589E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.49098E-05    rms(broyden)= 0.49097E-05
  rms(prec ) = 0.99025E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8745
  5.5871  0.9935  2.0430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308769
  -Hartree energ DENC   =       -24.94398465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596496
  PAW double counting   =        15.50581783      -15.54164605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729650
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437029 eV

  energy without entropy =       -6.48437029  energy(sigma->0) =       -6.48437029


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0548
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1706: real time      0.1706

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2944210E-06  (-0.4346958E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308769
  -Hartree energ DENC   =       -24.94403190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596999
  PAW double counting   =        15.50582783      -15.54165598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725465
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437059 eV

  energy without entropy =       -6.48437059  energy(sigma->0) =       -6.48437059


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4203     alpha+bet : -0.0552

 val. band max:       -9.6586273251   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2051864678   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4534408572
 Fermi energy:        -9.5845590659

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2052      0.00000
      3      -0.1840      0.00000
      4       0.8869      0.00000
      5       0.8903      0.00000
      6       1.3149      0.00000
      7       1.3606      0.00000
      8       1.3816      0.00000
      9       1.7279      0.00000
     10       2.2276      0.00000
     11       2.2411      0.00000
     12       2.6551      0.00000
     13       2.6604      0.00000
     14       2.7086      0.00000
     15       2.8067      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
 -2.340  -4.032  -0.005  -0.000  -0.001
 -4.032  -6.860  -0.010  -0.001  -0.003
 -0.005  -0.010  -0.334   0.001   0.003
 -0.000  -0.001   0.001  -0.344   0.000
 -0.001  -0.003   0.003   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.236   0.018   0.065
 -0.368   0.054  -0.035  -0.003  -0.009
  0.236  -0.035   0.022   0.002   0.006
  0.018  -0.003   0.002   0.000   0.000
  0.065  -0.009   0.006   0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1446: real time      0.1446
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0193
    STRESS:  cpu time      0.1111: real time      0.1112
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1192: real time      0.1193
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.62415    12.12256    -2.64533     4.03039     1.15112     0.31493
  Hartree     7.61145     9.89045     7.44216     0.65415     0.18683     0.05112
  E(xc)      -5.59429    -5.39462    -5.60912     0.05903     0.01686     0.00461
  Local     -14.79031   -26.79437   -13.89855    -3.49563    -0.99839    -0.27314
  n-local    -4.65038    -5.14269    -4.61377    -0.14556    -0.04158    -0.01135
  augment     0.23045     0.20703     0.23215    -0.00693    -0.00198    -0.00054
  Kinetic    18.57845    12.32889    19.04271    -1.84761    -0.52769    -0.14434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22902    -2.77300    -0.04000    -0.75216    -0.21483    -0.05872
  in kB      -0.36693    -4.44283    -0.06409    -1.20510    -0.34420    -0.09408
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.367      -4.442       0.019      -1.205      -0.351      -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
 -----------------------------------------------------------------------------------------------
   0.463E+01 0.169E+02 0.132E+01   -.466E+01 -.170E+02 -.133E+01   0.903E+00 0.330E+01 0.258E+00   0.227E-05 0.845E-05 0.520E-06
   -.463E+01 -.169E+02 -.132E+01   0.466E+01 0.170E+02 0.133E+01   -.903E+00 -.330E+01 -.258E+00   0.152E-05 0.421E-05 -.545E-06
 -----------------------------------------------------------------------------------------------
   -.464E-05 -.139E-04 0.160E-06   0.000E+00 0.000E+00 0.000E+00   -.704E-06 -.175E-05 0.313E-06   0.380E-05 0.127E-04 -.246E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88160      4.56717      4.96618         0.870202      3.181761      0.248576
      5.11840      5.43283      5.03382        -0.870203     -3.181764     -0.248575
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000003      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437059 eV

  energy  without entropy=       -6.48437059  energy(sigma->0) =       -6.48437059
 d Force =-0.3036107E-06[-0.463E-03, 0.462E-03]  d Energy =-0.6679258E-06 0.364E-06
 d Force =-0.3711471E-05[ 0.247E-02,-0.248E-02]  d Ewald  =-0.3712132E-05 0.661E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1542: real time      0.1542


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484371  see above
  kinetic energy EKIN   =         0.025973
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.41 K)
  nose potential ES     =        -0.001734
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0723: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      2.5813: real time      2.5837


--------------------------------------- Ionic step       87  -------------------------------------------




--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0746
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1162: real time      0.1163
    MIXING:  cpu time      0.1200: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4194: real time      0.4196

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5193809E-05  (-0.1417294E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.18538E-04    rms(broyden)= 0.18463E-04
  rms(prec ) = 0.42080E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309063
  -Hartree energ DENC   =       -24.94402109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597283
  PAW double counting   =        15.50534438      -15.54117268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726560
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436510 eV

  energy without entropy =       -6.48436510  energy(sigma->0) =       -6.48436510


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0547
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0573: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1228: real time      0.1229
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4198: real time      0.4200

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1315031E-05  (-0.5591918E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.11993E-04    rms(broyden)= 0.11987E-04
  rms(prec ) = 0.32781E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6368
  1.6368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309063
  -Hartree energ DENC   =       -24.94400847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596975
  PAW double counting   =        15.50531370      -15.54114180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727665
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436641 eV

  energy without entropy =       -6.48436641  energy(sigma->0) =       -6.48436641


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    SETDIJ:  cpu time      0.0659: real time      0.0661
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1245: real time      0.1245
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      0.4088: real time      0.4090

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2450363E-05  (-0.2225143E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.59428E-05    rms(broyden)= 0.59417E-05
  rms(prec ) = 0.18142E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7013
  1.1203  2.2822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309063
  -Hartree energ DENC   =       -24.94404295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597254
  PAW double counting   =        15.50534478      -15.54117283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724745
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436886 eV

  energy without entropy =       -6.48436886  energy(sigma->0) =       -6.48436886


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0663: real time      0.0670
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1278: real time      0.1278
    MIXING:  cpu time      0.1223: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4213: real time      0.4221

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1496040E-05  (-0.1625260E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.42919E-05    rms(broyden)= 0.42917E-05
  rms(prec ) = 0.89845E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7316
  5.1358  1.0278  2.0311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309063
  -Hartree energ DENC   =       -24.94405587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597265
  PAW double counting   =        15.50534480      -15.54117283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723617
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437036 eV

  energy without entropy =       -6.48437036  energy(sigma->0) =       -6.48437036


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    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      0.1793: real time      0.1794

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6449377E-06  (-0.1139856E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309063
  -Hartree energ DENC   =       -24.94405070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597041
  PAW double counting   =        15.50532729      -15.54115531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723977
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437100 eV

  energy without entropy =       -6.48437100  energy(sigma->0) =       -6.48437100


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4193     alpha+bet : -0.0552

 val. band max:       -9.6586198861   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2054218025   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4531980836
 Fermi energy:        -9.5845919961

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2054      0.00000
      3      -0.1840      0.00000
      4       0.8864      0.00000
      5       0.8895      0.00000
      6       1.3190      0.00000
      7       1.3560      0.00000
      8       1.3863      0.00000
      9       1.7338      0.00000
     10       2.2350      0.00000
     11       2.2397      0.00000
     12       2.6563      0.00000
     13       2.6607      0.00000
     14       2.7080      0.00000
     15       2.8137      0.00000
     16       2.8531      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.000  -0.001
 -4.032  -6.860  -0.010  -0.001  -0.003
 -0.005  -0.010  -0.334   0.001   0.003
 -0.000  -0.001   0.001  -0.344   0.000
 -0.001  -0.003   0.003   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.237   0.014   0.065
 -0.368   0.054  -0.035  -0.002  -0.009
  0.237  -0.035   0.022   0.001   0.006
  0.014  -0.002   0.001   0.000   0.000
  0.065  -0.009   0.006   0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1396: real time      0.1396
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1113: real time      0.1113
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1238: real time      0.1238
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.62152    12.15730    -2.68268     4.03985     0.88384     0.24181
  Hartree     7.61189     9.89621     7.43597     0.65569     0.14345     0.03925
  E(xc)      -5.59425    -5.39412    -5.60966     0.05917     0.01294     0.00354
  Local     -14.79260   -26.82469   -13.86593    -3.50384    -0.76658    -0.20972
  n-local    -4.65047    -5.14393    -4.61243    -0.14590    -0.03193    -0.00872
  augment     0.23045     0.20697     0.23221    -0.00695    -0.00152    -0.00041
  Kinetic    18.57725    12.31310    19.05969    -1.85195    -0.40517    -0.11083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22951    -2.77943    -0.03309    -0.75393    -0.16495    -0.04508
  in kB      -0.36772    -4.45313    -0.05302    -1.20792    -0.26427    -0.07223
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.368      -4.453       0.030      -1.208      -0.270      -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
 -----------------------------------------------------------------------------------------------
   0.464E+01 0.169E+02 0.101E+01   -.467E+01 -.171E+02 -.102E+01   0.904E+00 0.330E+01 0.198E+00   -.116E-05 -.327E-05 -.300E-06
   -.464E+01 -.169E+02 -.101E+01   0.467E+01 0.171E+02 0.102E+01   -.904E+00 -.330E+01 -.198E+00   -.152E-05 -.520E-05 0.739E-07
 -----------------------------------------------------------------------------------------------
   0.261E-05 0.835E-05 0.579E-06   0.000E+00 0.000E+00 0.000E+00   0.403E-06 0.116E-05 0.135E-06   -.268E-05 -.847E-05 -.226E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88146      4.56667      4.97407         0.871223      3.185477      0.190661
      5.11854      5.43333      5.02593        -0.871223     -3.185476     -0.190661
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437100 eV

  energy  without entropy=       -6.48437100  energy(sigma->0) =       -6.48437100
 d Force = 0.8114254E-07[-0.458E-03, 0.459E-03]  d Energy = 0.4181417E-06-0.337E-06
 d Force =-0.2943828E-05[ 0.246E-02,-0.246E-02]  d Ewald  =-0.2944348E-05 0.520E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1557: real time      0.1558


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484371  see above
  kinetic energy EKIN   =         0.025764
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.97 K)
  nose potential ES     =        -0.001524
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 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      0.0724: real time      0.0725
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      2.5919: real time      2.5950


--------------------------------------- Ionic step       88  -------------------------------------------




--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0749
    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      0.1275: real time      0.1275
    MIXING:  cpu time      0.1209: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4327: real time      0.4328

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7027839E-06  (-0.4312555E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.10102E-04    rms(broyden)= 0.99763E-05
  rms(prec ) = 0.17630E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309279
  -Hartree energ DENC   =       -24.94414204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597579
  PAW double counting   =        15.50495480      -15.54078273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31715611
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437106 eV

  energy without entropy =       -6.48437106  energy(sigma->0) =       -6.48437106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0550
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1785: real time      0.1786

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1112232E-06  (-0.9428511E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309279
  -Hartree energ DENC   =       -24.94412829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597433
  PAW double counting   =        15.50494513      -15.54077308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716849
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437117 eV

  energy without entropy =       -6.48437117  energy(sigma->0) =       -6.48437117


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4093     alpha+bet : -0.0552

 val. band max:       -9.6585842451   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2054858191   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4530984260
 Fermi energy:        -9.5845749416

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2055      0.00000
      3      -0.1774      0.00000
      4       0.8904      0.00000
      5       0.8912      0.00000
      6       1.3298      0.00000
      7       1.3495      0.00000
      8       1.4074      0.00000
      9       1.7510      0.00000
     10       2.2515      0.00000
     11       2.2563      0.00000
     12       2.6612      0.00000
     13       2.6702      0.00000
     14       2.7158      0.00000
     15       2.8220      0.00000
     16       2.8500      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.000  -0.001
 -4.032  -6.860  -0.010  -0.000  -0.003
 -0.005  -0.010  -0.334   0.000   0.003
 -0.000  -0.000   0.000  -0.344   0.000
 -0.001  -0.003   0.003   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.237   0.010   0.065
 -0.368   0.054  -0.035  -0.001  -0.009
  0.237  -0.035   0.022   0.001   0.006
  0.010  -0.001   0.001   0.000   0.000
  0.065  -0.009   0.006   0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1373: real time      0.1373
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1203: real time      0.1204
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.61958    12.18279    -2.71011     4.04682     0.61656     0.16869
  Hartree     7.61220     9.90042     7.43141     0.65682     0.10007     0.02738
  E(xc)      -5.59423    -5.39375    -5.61007     0.05927     0.00903     0.00247
  Local     -14.79428   -26.84694   -13.84197    -3.50988    -0.53476    -0.14630
  n-local    -4.65054    -5.14484    -4.61144    -0.14615    -0.02227    -0.00608
  augment     0.23044     0.20693     0.23227    -0.00696    -0.00105    -0.00028
  Kinetic    18.57634    12.30149    19.07213    -1.85514    -0.28265    -0.07732
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22990    -2.78415    -0.02803    -0.75522    -0.11507    -0.03144
  in kB      -0.36834    -4.46070    -0.04491    -1.21000    -0.18436    -0.05038
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.368      -4.461       0.037      -1.210      -0.188      -0.051

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.464E+01 0.170E+02 0.707E+00   -.467E+01 -.171E+02 -.712E+00   0.905E+00 0.331E+01 0.138E+00   0.817E-05 0.264E-04 0.266E-06
   -.464E+01 -.170E+02 -.707E+00   0.467E+01 0.171E+02 0.712E+00   -.905E+00 -.331E+01 -.138E+00   0.425E-05 0.165E-04 0.392E-05
 -----------------------------------------------------------------------------------------------
   -.152E-04 -.602E-04 -.336E-05   0.000E+00 0.000E+00 0.000E+00   -.490E-06 -.384E-05 -.320E-06   0.124E-04 0.429E-04 0.418E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88136      4.56630      4.98192         0.871976      3.188182      0.132905
      5.11864      5.43370      5.01808        -0.871979     -3.188204     -0.132905
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000021      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437117 eV

  energy  without entropy=       -6.48437117  energy(sigma->0) =       -6.48437117
 d Force = 0.3733914E-06[-0.455E-03, 0.455E-03]  d Energy = 0.1690693E-06 0.204E-06
 d Force =-0.2170173E-05[ 0.244E-02,-0.244E-02]  d Ewald  =-0.2160755E-05-0.942E-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  =        -6.484371  see above
  kinetic energy EKIN   =         0.025557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.58 K)
  nose potential ES     =        -0.001316
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 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      0.0726: real time      0.0726
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3473: real time      1.3491


--------------------------------------- Ionic step       89  -------------------------------------------




--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0753
    SETDIJ:  cpu time      0.0659: 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      0.1175: real time      0.1175
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4213: real time      0.4214

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5741707E-07  (-0.2441648E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.99023E-05    rms(broyden)= 0.97356E-05
  rms(prec ) = 0.26363E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309419
  -Hartree energ DENC   =       -24.94420021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597506
  PAW double counting   =        15.50463617      -15.54046397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709868
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437100 eV

  energy without entropy =       -6.48437100  energy(sigma->0) =       -6.48437100


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0576: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1791: real time      0.1792

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1954752E-06  (-0.1416431E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309419
  -Hartree energ DENC   =       -24.94419604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597607
  PAW double counting   =        15.50465495      -15.54048285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710396
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437120 eV

  energy without entropy =       -6.48437120  energy(sigma->0) =       -6.48437120


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4100     alpha+bet : -0.0552

 val. band max:       -9.6585519782   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2057460993   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4528058789
 Fermi energy:        -9.5845541406

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2057      0.00000
      3      -0.1785      0.00000
      4       0.8901      0.00000
      5       0.8908      0.00000
      6       1.3272      0.00000
      7       1.3470      0.00000
      8       1.4072      0.00000
      9       1.7515      0.00000
     10       2.2515      0.00000
     11       2.2570      0.00000
     12       2.6611      0.00000
     13       2.6702      0.00000
     14       2.7167      0.00000
     15       2.8175      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
 -2.340  -4.032  -0.005  -0.000  -0.001
 -4.032  -6.860  -0.010  -0.000  -0.003
 -0.005  -0.010  -0.334   0.000   0.003
 -0.000  -0.000   0.000  -0.344   0.000
 -0.001  -0.003   0.003   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.237   0.006   0.065
 -0.368   0.054  -0.035  -0.001  -0.009
  0.237  -0.035   0.022   0.001   0.006
  0.006  -0.001   0.001   0.000   0.000
  0.065  -0.009   0.006   0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1385: real time      0.1385
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1113: real time      0.1113
    FORHAR:  cpu time      0.0162: real time      0.0163
    MIXING:  cpu time      0.1175: real time      0.1175
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.61832    12.19912    -2.72771     4.05132     0.34959     0.09565
  Hartree     7.61240     9.90312     7.42849     0.65755     0.05675     0.01553
  E(xc)      -5.59421    -5.39352    -5.61033     0.05934     0.00512     0.00140
  Local     -14.79537   -26.86119   -13.82660    -3.51378    -0.30322    -0.08296
  n-local    -4.65058    -5.14542    -4.61081    -0.14631    -0.01263    -0.00345
  augment     0.23045     0.20691     0.23233    -0.00697    -0.00060    -0.00016
  Kinetic    18.57575    12.29405    19.08012    -1.85720    -0.16028    -0.04384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.23014    -2.78718    -0.02476    -0.75606    -0.06525    -0.01783
  in kB      -0.36873    -4.46555    -0.03966    -1.21134    -0.10455    -0.02857
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.369      -4.465       0.042      -1.211      -0.107      -0.029

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 0.170E+02 0.401E+00   -.468E+01 -.171E+02 -.403E+00   0.905E+00 0.331E+01 0.781E-01   -.168E-05 -.126E-04 -.163E-05
   -.464E+01 -.170E+02 -.401E+00   0.468E+01 0.171E+02 0.403E+00   -.905E+00 -.331E+01 -.781E-01   -.630E-05 -.212E-04 0.310E-05
 -----------------------------------------------------------------------------------------------
   0.120E-04 0.446E-04 -.116E-05   0.000E+00 0.000E+00 0.000E+00   0.932E-06 0.329E-05 -.597E-06   -.798E-05 -.338E-04 0.146E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88129      4.56606      4.98976         0.872476      3.189946      0.075315
      5.11871      5.43394      5.01024        -0.872471     -3.189932     -0.075315
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000014     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437120 eV

  energy  without entropy=       -6.48437120  energy(sigma->0) =       -6.48437120
 d Force = 0.3350229E-06[-0.451E-03, 0.452E-03]  d Energy = 0.2683494E-07 0.308E-06
 d Force =-0.1394712E-05[ 0.242E-02,-0.242E-02]  d Ewald  =-0.1394955E-05 0.244E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1532: real time      0.1532


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484371  see above
  kinetic energy EKIN   =         0.025357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.26 K)
  nose potential ES     =        -0.001112
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0730: real time      0.0730
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3357: real time      1.3377


--------------------------------------- Ionic step       90  -------------------------------------------




--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0749
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1224: real time      0.1224
    MIXING:  cpu time      0.1176: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time      0.4243: real time      0.4245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8086218E-06  (-0.1833557E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.11320E-04    rms(broyden)= 0.11208E-04
  rms(prec ) = 0.22011E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309481
  -Hartree energ DENC   =       -24.94419079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597546
  PAW double counting   =        15.50456939      -15.54039737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710974
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437181 eV

  energy without entropy =       -6.48437181  energy(sigma->0) =       -6.48437181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1637: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3649782E-07  (-0.8036025E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309481
  -Hartree energ DENC   =       -24.94417555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597475
  PAW double counting   =        15.50457000      -15.54039797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712432
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437185 eV

  energy without entropy =       -6.48437185  energy(sigma->0) =       -6.48437185


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4028     alpha+bet : -0.0552

 val. band max:       -9.6585621581   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2054991339   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4530630242
 Fermi energy:        -9.5844952085

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2055      0.00000
      3      -0.1719      0.00000
      4       0.8925      0.00000
      5       0.8935      0.00000
      6       1.3317      0.00000
      7       1.3633      0.00000
      8       1.4116      0.00000
      9       1.7584      0.00000
     10       2.2605      0.00000
     11       2.2620      0.00000
     12       2.6677      0.00000
     13       2.6704      0.00000
     14       2.7202      0.00000
     15       2.8310      0.00000
     16       2.8598      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.000  -0.001
 -4.032  -6.860  -0.010  -0.000  -0.003
 -0.005  -0.010  -0.334   0.000   0.003
 -0.000  -0.000   0.000  -0.344   0.000
 -0.001  -0.003   0.003   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.237   0.001   0.065
 -0.368   0.054  -0.035  -0.000  -0.009
  0.237  -0.035   0.022   0.000   0.006
  0.001  -0.000   0.000   0.000   0.000
  0.065  -0.009   0.006   0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1396: real time      0.1396
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1107: real time      0.1107
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1199: real time      0.1199
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.61773    12.20638    -2.73556     4.05337     0.08324     0.02277
  Hartree     7.61250     9.90433     7.42718     0.65788     0.01351     0.00370
  E(xc)      -5.59420    -5.39341    -5.61044     0.05937     0.00122     0.00033
  Local     -14.79589   -26.86753   -13.81974    -3.51556    -0.07220    -0.01975
  n-local    -4.65060    -5.14568    -4.61052    -0.14639    -0.00301    -0.00082
  augment     0.23045     0.20691     0.23237    -0.00697    -0.00014    -0.00004
  Kinetic    18.57548    12.29075    19.08369    -1.85815    -0.03816    -0.01044
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.23025    -2.78852    -0.02327    -0.75645    -0.01553    -0.00424
  in kB      -0.36890    -4.46770    -0.03728    -1.21196    -0.02489    -0.00680
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.369      -4.468       0.044      -1.212      -0.026      -0.007

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.464E+01 0.170E+02 0.954E-01   -.468E+01 -.171E+02 -.960E-01   0.905E+00 0.331E+01 0.186E-01   0.736E-05 0.268E-04 0.267E-06
   -.464E+01 -.170E+02 -.954E-01   0.468E+01 0.171E+02 0.960E-01   -.905E+00 -.331E+01 -.186E-01   0.395E-05 0.187E-04 0.156E-06
 -----------------------------------------------------------------------------------------------
   -.164E-04 -.645E-04 -.185E-05   0.000E+00 0.000E+00 0.000E+00   -.910E-06 -.438E-05 -.442E-06   0.113E-04 0.455E-04 0.423E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88126      4.56596      4.99756         0.872698      3.190700      0.017930
      5.11874      5.43404      5.00244        -0.872704     -3.190723     -0.017932
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006     -0.000023     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437185 eV

  energy  without entropy=       -6.48437185  energy(sigma->0) =       -6.48437185
 d Force = 0.1625866E-06[-0.448E-03, 0.448E-03]  d Energy = 0.6496444E-06-0.487E-06
 d Force =-0.6213075E-06[ 0.240E-02,-0.240E-02]  d Ewald  =-0.6214154E-06 0.108E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1523: real time      0.1524


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484372  see above
  kinetic energy EKIN   =         0.025166
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.04 K)
  nose potential ES     =        -0.000917
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0754: real time      0.0754
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3255: real time      1.3273


--------------------------------------- Ionic step       91  -------------------------------------------




--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1181: real time      0.1181
    MIXING:  cpu time      0.1170: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time      0.4181: real time      0.4182

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2686323E-06  (-0.1593626E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.12588E-04    rms(broyden)= 0.12489E-04
  rms(prec ) = 0.17592E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309466
  -Hartree energ DENC   =       -24.94408420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597063
  PAW double counting   =        15.50463159      -15.54045952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721114
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437154 eV

  energy without entropy =       -6.48437154  energy(sigma->0) =       -6.48437154


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1801: real time      0.1802

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9513521E-07  (-0.1188315E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309466
  -Hartree energ DENC   =       -24.94407075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596891
  PAW double counting   =        15.50462527      -15.54045316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722300
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437164 eV

  energy without entropy =       -6.48437164  energy(sigma->0) =       -6.48437164


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4054     alpha+bet : -0.0552

 val. band max:       -9.6586115014   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2050974752   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4535140262
 Fermi energy:        -9.5844378164

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2051      0.00000
      3      -0.1723      0.00000
      4       0.8910      0.00000
      5       0.8956      0.00000
      6       1.3196      0.00000
      7       1.3803      0.00000
      8       1.4020      0.00000
      9       1.7467      0.00000
     10       2.2544      0.00000
     11       2.2581      0.00000
     12       2.6600      0.00000
     13       2.6711      0.00000
     14       2.7203      0.00000
     15       2.8191      0.00000
     16       2.8778      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.000  -0.001
 -4.032  -6.860  -0.010   0.000  -0.003
 -0.005  -0.010  -0.334  -0.000   0.003
  0.000   0.000  -0.000  -0.344  -0.000
 -0.001  -0.003   0.003  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.237  -0.003   0.065
 -0.368   0.054  -0.035   0.000  -0.009
  0.237  -0.035   0.022  -0.000   0.006
 -0.003   0.000  -0.000   0.000  -0.000
  0.065  -0.009   0.006  -0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1434: real time      0.1434
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1180: real time      0.1181
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.61781    12.20467    -2.73377     4.05301    -0.18224    -0.04986
  Hartree     7.61250     9.90406     7.42749     0.65783    -0.02958    -0.00809
  E(xc)      -5.59420    -5.39343    -5.61040     0.05936    -0.00267    -0.00073
  Local     -14.79584   -26.86606   -13.82131    -3.51525     0.15806     0.04325
  n-local    -4.65060    -5.14563    -4.61059    -0.14637     0.00658     0.00180
  augment     0.23045     0.20691     0.23236    -0.00697     0.00031     0.00008
  Kinetic    18.57555    12.29155    19.08291    -1.85799     0.08354     0.02285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.23020    -2.78818    -0.02357    -0.75639     0.03401     0.00929
  in kB      -0.36882    -4.46717    -0.03777    -1.21186     0.05450     0.01489
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.369      -4.467       0.043      -1.212       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
 -----------------------------------------------------------------------------------------------
   0.464E+01 0.170E+02 -.209E+00   -.468E+01 -.171E+02 0.210E+00   0.905E+00 0.331E+01 -.407E-01   -.932E-05 -.333E-04 0.648E-06
   -.464E+01 -.170E+02 0.209E+00   0.468E+01 0.171E+02 -.210E+00   -.905E+00 -.331E+01 0.407E-01   -.648E-05 -.249E-04 -.188E-05
 -----------------------------------------------------------------------------------------------
   0.219E-04 0.818E-04 0.872E-06   0.000E+00 0.000E+00 0.000E+00   0.135E-05 0.576E-05 0.490E-06   -.158E-04 -.583E-04 -.123E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88126      4.56598      5.00534         0.872681      3.190556     -0.039254
      5.11874      5.43402      4.99466        -0.872673     -3.190527      0.039254
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000029      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437164 eV

  energy  without entropy=       -6.48437164  energy(sigma->0) =       -6.48437164
 d Force =-0.1294369E-07[-0.445E-03, 0.445E-03]  d Energy =-0.2099949E-06 0.197E-06
 d Force = 0.1464541E-06[ 0.238E-02,-0.238E-02]  d Ewald  = 0.1464793E-06-0.253E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484372  see above
  kinetic energy EKIN   =         0.024988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.97 K)
  nose potential ES     =        -0.000733
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0012
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0750: real time      0.0751
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3431: real time      1.3453


--------------------------------------- Ionic step       92  -------------------------------------------




--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1161: real time      0.1161
    MIXING:  cpu time      0.1183: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4260: real time      0.4261

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2234943E-05  (-0.2477207E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.96572E-05    rms(broyden)= 0.95318E-05
  rms(prec ) = 0.22118E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309376
  -Hartree energ DENC   =       -24.94394624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596666
  PAW double counting   =        15.50486446      -15.54069250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31734188
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436931 eV

  energy without entropy =       -6.48436931  energy(sigma->0) =       -6.48436931


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1788: real time      0.1789

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4402919E-06  (-0.1148369E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309376
  -Hartree energ DENC   =       -24.94394915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596544
  PAW double counting   =        15.50484547      -15.54067346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31733824
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436975 eV

  energy without entropy =       -6.48436975  energy(sigma->0) =       -6.48436975


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4251     alpha+bet : -0.0552

 val. band max:       -9.6586691209   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2048992015   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4537699194
 Fermi energy:        -9.5845824939

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2049      0.00000
      3      -0.1872      0.00000
      4       0.8860      0.00000
      5       0.8913      0.00000
      6       1.3019      0.00000
      7       1.3587      0.00000
      8       1.3808      0.00000
      9       1.7169      0.00000
     10       2.2166      0.00000
     11       2.2340      0.00000
     12       2.6493      0.00000
     13       2.6613      0.00000
     14       2.7102      0.00000
     15       2.7952      0.00000
     16       2.8630      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.000  -0.001
 -4.032  -6.860  -0.010   0.000  -0.003
 -0.005  -0.010  -0.334  -0.000   0.003
  0.000   0.000  -0.000  -0.344  -0.000
 -0.001  -0.003   0.003  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.237  -0.007   0.065
 -0.368   0.054  -0.035   0.001  -0.009
  0.237  -0.035   0.022  -0.001   0.006
 -0.007   0.001  -0.001   0.000  -0.000
  0.065  -0.009   0.006  -0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1358: real time      0.1359
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1190: real time      0.1190
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.61854    12.19407    -2.72244     4.05025    -0.44658    -0.12219
  Hartree     7.61240     9.90232     7.42939     0.65738    -0.07248    -0.01984
  E(xc)      -5.59420    -5.39358    -5.61024     0.05932    -0.00654    -0.00179
  Local     -14.79522   -26.85683   -13.83122    -3.51286     0.38733     0.10598
  n-local    -4.65058    -5.14525    -4.61101    -0.14627     0.01613     0.00440
  augment     0.23045     0.20692     0.23231    -0.00697     0.00076     0.00020
  Kinetic    18.57592    12.29640    19.07780    -1.85672     0.20473     0.05601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.23003    -2.78621    -0.02567    -0.75588     0.08335     0.02278
  in kB      -0.36854    -4.46400    -0.04112    -1.21105     0.13354     0.03649
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.369      -4.464       0.039      -1.211       0.135       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
 -----------------------------------------------------------------------------------------------
   0.464E+01 0.170E+02 -.512E+00   -.468E+01 -.171E+02 0.516E+00   0.905E+00 0.331E+01 -.998E-01   0.280E-05 0.134E-04 0.694E-06
   -.464E+01 -.170E+02 0.512E+00   0.468E+01 0.171E+02 -.516E+00   -.905E+00 -.331E+01 0.998E-01   0.933E-05 0.305E-04 -.374E-05
 -----------------------------------------------------------------------------------------------
   -.162E-04 -.580E-04 0.131E-05   0.000E+00 0.000E+00 0.000E+00   -.142E-05 -.484E-05 -.242E-06   0.121E-04 0.440E-04 -.305E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88130      4.56613      5.01309         0.872393      3.189421     -0.096225
      5.11870      5.43387      4.98691        -0.872399     -3.189439      0.096223
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006     -0.000019     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436975 eV

  energy  without entropy=       -6.48436975  energy(sigma->0) =       -6.48436975
 d Force =-0.1812072E-06[-0.442E-03, 0.441E-03]  d Energy =-0.1889786E-05 0.171E-05
 d Force = 0.9053686E-06[ 0.237E-02,-0.237E-02]  d Ewald  = 0.9055219E-06-0.153E-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  =        -6.484370  see above
  kinetic energy EKIN   =         0.024824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.07 K)
  nose potential ES     =        -0.000563
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0724: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3373: real time      1.3394


--------------------------------------- Ionic step       93  -------------------------------------------




--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0740
    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      0.1256: real time      0.1256
    MIXING:  cpu time      0.1204: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4284: real time      0.4286

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1113431E-05  (-0.3384203E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.10044E-04    rms(broyden)= 0.99148E-05
  rms(prec ) = 0.28099E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309211
  -Hartree energ DENC   =       -24.94388701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596723
  PAW double counting   =        15.50520222      -15.54103053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31739864
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436820 eV

  energy without entropy =       -6.48436820  energy(sigma->0) =       -6.48436820


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    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      0.1801: real time      0.1801

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4791051E-06  (-0.1376865E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309211
  -Hartree energ DENC   =       -24.94388937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596482
  PAW double counting   =        15.50516858      -15.54099676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31739448
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436868 eV

  energy without entropy =       -6.48436868  energy(sigma->0) =       -6.48436868


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4325     alpha+bet : -0.0552

 val. band max:       -9.6586972387   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2046817137   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540155250
 Fermi energy:        -9.5846910203

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2047      0.00000
      3      -0.1934      0.00000
      4       0.8833      0.00000
      5       0.8883      0.00000
      6       1.3047      0.00000
      7       1.3501      0.00000
      8       1.3650      0.00000
      9       1.7074      0.00000
     10       2.2058      0.00000
     11       2.2238      0.00000
     12       2.6480      0.00000
     13       2.6558      0.00000
     14       2.7016      0.00000
     15       2.7939      0.00000
     16       2.8494      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.000  -0.001
 -4.032  -6.860  -0.010   0.000  -0.003
 -0.005  -0.010  -0.334  -0.000   0.003
  0.000   0.000  -0.000  -0.344  -0.000
 -0.001  -0.003   0.003  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.237  -0.011   0.065
 -0.368   0.054  -0.035   0.002  -0.009
  0.237  -0.035   0.022  -0.001   0.006
 -0.011   0.002  -0.001   0.000  -0.000
  0.065  -0.009   0.006  -0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1444: real time      0.1444
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1109: real time      0.1109
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1212: 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      -1.61992    12.17469    -2.70169     4.04512    -0.70957    -0.19416
  Hartree     7.61217     9.89912     7.43284     0.65655    -0.11517    -0.03152
  E(xc)      -5.59422    -5.39386    -5.60993     0.05925    -0.01039    -0.00284
  Local     -14.79402   -26.83992   -13.84936    -3.50842     0.61543     0.16840
  n-local    -4.65054    -5.14456    -4.61175    -0.14609     0.02563     0.00700
  augment     0.23044     0.20694     0.23225    -0.00696     0.00121     0.00033
  Kinetic    18.57657    12.30523    19.06837    -1.85437     0.32528     0.08899
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22976    -2.78261    -0.02953    -0.75492     0.13242     0.03619
  in kB      -0.36812    -4.45824    -0.04731    -1.20951     0.21217     0.05799
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.368      -4.458       0.032      -1.209       0.215       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
 -----------------------------------------------------------------------------------------------
   0.464E+01 0.170E+02 -.814E+00   -.467E+01 -.171E+02 0.820E+00   0.904E+00 0.331E+01 -.159E+00   -.700E-05 -.220E-04 0.126E-05
   -.464E+01 -.170E+02 0.814E+00   0.467E+01 0.171E+02 -.820E+00   -.904E+00 -.331E+01 0.159E+00   -.267E-05 -.125E-04 -.101E-05
 -----------------------------------------------------------------------------------------------
   0.132E-04 0.474E-04 -.223E-05   0.000E+00 0.000E+00 0.000E+00   0.106E-05 0.359E-05 -.612E-07   -.967E-05 -.345E-04 0.251E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88137      4.56642      5.02081         0.871858      3.187370     -0.152995
      5.11863      5.43358      4.97919        -0.871853     -3.187354      0.152993
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000016     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436868 eV

  energy  without entropy=       -6.48436868  energy(sigma->0) =       -6.48436868
 d Force =-0.3349969E-06[-0.439E-03, 0.439E-03]  d Energy =-0.1074618E-05 0.740E-06
 d Force = 0.1652592E-05[ 0.235E-02,-0.235E-02]  d Ewald  = 0.1652869E-05-0.278E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1565: real time      0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484369  see above
  kinetic energy EKIN   =         0.024677
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.36 K)
  nose potential ES     =        -0.000410
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 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      0.0723: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3543: real time      1.3562


--------------------------------------- Ionic step       94  -------------------------------------------




--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    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      0.1180: real time      0.1180
    MIXING:  cpu time      0.1216: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4245: real time      0.4246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1232105E-05  (-0.3273097E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.11351E-04    rms(broyden)= 0.11246E-04
  rms(prec ) = 0.21399E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308973
  -Hartree energ DENC   =       -24.94392305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596342
  PAW double counting   =        15.50552712      -15.54135520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31735787
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436943 eV

  energy without entropy =       -6.48436943  energy(sigma->0) =       -6.48436943


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1783: real time      0.1784

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2884469E-06  (-0.7516441E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308973
  -Hartree energ DENC   =       -24.94395072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596583
  PAW double counting   =        15.50553067      -15.54135881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31733284
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436972 eV

  energy without entropy =       -6.48436972  energy(sigma->0) =       -6.48436972


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0601
 
 
 
 E-fermi :  -9.5848     XC(G=0):  -0.4307     alpha+bet : -0.0552

 val. band max:       -9.6586664219   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2048690465   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4537973754
 Fermi energy:        -9.5847812990

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2049      0.00000
      3      -0.1926      0.00000
      4       0.8838      0.00000
      5       0.8860      0.00000
      6       1.3199      0.00000
      7       1.3394      0.00000
      8       1.3651      0.00000
      9       1.7198      0.00000
     10       2.2147      0.00000
     11       2.2236      0.00000
     12       2.6513      0.00000
     13       2.6576      0.00000
     14       2.7013      0.00000
     15       2.8023      0.00000
     16       2.8290      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.000  -0.001
 -4.032  -6.860  -0.010   0.001  -0.003
 -0.005  -0.010  -0.334  -0.001   0.003
  0.000   0.001  -0.001  -0.344  -0.000
 -0.001  -0.003   0.003  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.237  -0.016   0.065
 -0.368   0.054  -0.035   0.002  -0.009
  0.237  -0.035   0.022  -0.001   0.006
 -0.016   0.002  -0.001   0.000  -0.000
  0.065  -0.009   0.006  -0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1437: real time      0.1438
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1210: real time      0.1210
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1197: real time      0.1198
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.62194    12.14663    -2.67160     4.03765    -0.97100    -0.26570
  Hartree     7.61183     9.89445     7.43782     0.65533    -0.15760    -0.04313
  E(xc)      -5.59425    -5.39427    -5.60950     0.05914    -0.01422    -0.00389
  Local     -14.79225   -26.81540   -13.87562    -3.50194     0.84217     0.23044
  n-local    -4.65046    -5.14355    -4.61283    -0.14582     0.03507     0.00958
  augment     0.23045     0.20699     0.23220    -0.00694     0.00167     0.00045
  Kinetic    18.57747    12.31798    19.05467    -1.85094     0.44511     0.12178
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22940    -2.77743    -0.03512    -0.75352     0.18121     0.04953
  in kB      -0.36754    -4.44993    -0.05626    -1.20727     0.29033     0.07936
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.368      -4.450       0.022      -1.207       0.294       0.080

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.464E+01 0.169E+02 -.111E+01   -.467E+01 -.171E+02 0.112E+01   0.904E+00 0.330E+01 -.217E+00   0.629E-05 0.225E-04 -.213E-05
   -.464E+01 -.169E+02 0.111E+01   0.467E+01 0.171E+02 -.112E+01   -.904E+00 -.330E+01 0.217E+00   0.742E-05 0.262E-04 0.675E-06
 -----------------------------------------------------------------------------------------------
   -.194E-04 -.687E-04 0.281E-05   0.000E+00 0.000E+00 0.000E+00   -.147E-05 -.457E-05 -.296E-07   0.137E-04 0.488E-04 -.145E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88148      4.56682      5.02850         0.871064      3.184341     -0.209526
      5.11852      5.43318      4.97150        -0.871071     -3.184365      0.209527
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007     -0.000025      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436972 eV

  energy  without entropy=       -6.48436972  energy(sigma->0) =       -6.48436972
 d Force =-0.2869134E-06[-0.437E-03, 0.436E-03]  d Energy = 0.1041447E-05-0.133E-05
 d Force = 0.2385522E-05[ 0.234E-02,-0.234E-02]  d Ewald  = 0.2376090E-05 0.943E-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  =        -6.484370  see above
  kinetic energy EKIN   =         0.024549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.88 K)
  nose potential ES     =        -0.000276
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0721: real time      0.0722
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3552: real time      1.3570


--------------------------------------- Ionic step       95  -------------------------------------------




--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    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      0.1184: real time      0.1185
    MIXING:  cpu time      0.1203: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4286: real time      0.4288

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9501400E-06  (-0.3646518E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.12290E-04    rms(broyden)= 0.12185E-04
  rms(prec ) = 0.20382E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308663
  -Hartree energ DENC   =       -24.94410411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597169
  PAW double counting   =        15.50593247      -15.54176050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718299
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437038 eV

  energy without entropy =       -6.48437038  energy(sigma->0) =       -6.48437038


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0548
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1638: real time      0.1639

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1722672E-06  (-0.1231808E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308663
  -Hartree energ DENC   =       -24.94410246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597181
  PAW double counting   =        15.50593259      -15.54176062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718492
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437055 eV

  energy without entropy =       -6.48437055  energy(sigma->0) =       -6.48437055


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4105     alpha+bet : -0.0552

 val. band max:       -9.6585924580   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2052562913   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4533361668
 Fermi energy:        -9.5845931494

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2053      0.00000
      3      -0.1782      0.00000
      4       0.8894      0.00000
      5       0.8904      0.00000
      6       1.3311      0.00000
      7       1.3474      0.00000
      8       1.4056      0.00000
      9       1.7506      0.00000
     10       2.2474      0.00000
     11       2.2543      0.00000
     12       2.6632      0.00000
     13       2.6664      0.00000
     14       2.7136      0.00000
     15       2.8202      0.00000
     16       2.8483      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.000  -0.001
 -4.032  -6.860  -0.010   0.001  -0.003
 -0.005  -0.010  -0.334  -0.001   0.003
  0.000   0.001  -0.001  -0.344  -0.000
 -0.001  -0.003   0.003  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.236  -0.020   0.065
 -0.368   0.054  -0.035   0.003  -0.009
  0.236  -0.035   0.022  -0.002   0.006
 -0.020   0.003  -0.002   0.000  -0.001
  0.065  -0.009   0.006  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1460: real time      0.1460
    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      0.1112
    FORHAR:  cpu time      0.0163: real time      0.0164
    MIXING:  cpu time      0.1182: real time      0.1183
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.62460    12.10996    -2.63228     4.02786    -1.23066    -0.33676
  Hartree     7.61137     9.88835     7.44432     0.65374    -0.19974    -0.05466
  E(xc)      -5.59430    -5.39481    -5.60893     0.05900    -0.01802    -0.00493
  Local     -14.78990   -26.78334   -13.90994    -3.49344     1.06737     0.29208
  n-local    -4.65036    -5.14223    -4.61423    -0.14547     0.04445     0.01214
  augment     0.23045     0.20705     0.23213    -0.00693     0.00212     0.00058
  Kinetic    18.57863    12.33460    19.03675    -1.84645     0.56414     0.15435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22896    -2.77067    -0.04245    -0.75168     0.22967     0.06279
  in kB      -0.36684    -4.43911    -0.06801    -1.20433     0.36797     0.10060
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.367      -4.439       0.010      -1.204       0.373       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
 -----------------------------------------------------------------------------------------------
   0.463E+01 0.169E+02 -.141E+01   -.466E+01 -.170E+02 0.142E+01   0.903E+00 0.330E+01 -.276E+00   -.720E-05 -.276E-04 -.134E-05
   -.463E+01 -.169E+02 0.141E+01   0.466E+01 0.170E+02 -.142E+01   -.903E+00 -.330E+01 0.276E+00   -.107E-04 -.355E-04 0.396E-05
 -----------------------------------------------------------------------------------------------
   0.229E-04 0.844E-04 -.724E-05   0.000E+00 0.000E+00 0.000E+00   0.158E-05 0.630E-05 -.116E-05   -.179E-04 -.631E-04 0.262E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88162      4.56736      5.03617         0.870028      3.180413     -0.265856
      5.11838      5.43264      4.96383        -0.870022     -3.180385      0.265850
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000028     -0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437055 eV

  energy  without entropy=       -6.48437055  energy(sigma->0) =       -6.48437055
 d Force = 0.7115067E-07[-0.434E-03, 0.434E-03]  d Energy = 0.8339603E-06-0.763E-06
 d Force = 0.3101934E-05[ 0.233E-02,-0.232E-02]  d Ewald  = 0.3102451E-05-0.518E-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  =        -6.484371  see above
  kinetic energy EKIN   =         0.024443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.65 K)
  nose potential ES     =        -0.000164
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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      0.0719: real time      0.0719
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3342: real time      1.3360


--------------------------------------- Ionic step       96  -------------------------------------------




--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0740: real time      0.0741
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1177: real time      0.1178
    MIXING:  cpu time      0.1197: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4210: real time      0.4211

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5116817E-06  (-0.4764048E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.13332E-04    rms(broyden)= 0.13237E-04
  rms(prec ) = 0.33924E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308283
  -Hartree energ DENC   =       -24.94427250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597851
  PAW double counting   =        15.50643697      -15.54226472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701840
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437089 eV

  energy without entropy =       -6.48437089  energy(sigma->0) =       -6.48437089


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1707: real time      0.1708

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1036793E-06  (-0.1486111E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308283
  -Hartree energ DENC   =       -24.94425514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597854
  PAW double counting   =        15.50645506      -15.54228288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703583
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437099 eV

  energy without entropy =       -6.48437099  energy(sigma->0) =       -6.48437099


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4050     alpha+bet : -0.0552

 val. band max:       -9.6585179130   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059135336   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4526043794
 Fermi energy:        -9.5844779011

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2059      0.00000
      3      -0.1743      0.00000
      4       0.8916      0.00000
      5       0.8926      0.00000
      6       1.3280      0.00000
      7       1.3595      0.00000
      8       1.4101      0.00000
      9       1.7580      0.00000
     10       2.2569      0.00000
     11       2.2610      0.00000
     12       2.6660      0.00000
     13       2.6707      0.00000
     14       2.7192      0.00000
     15       2.8269      0.00000
     16       2.8553      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.001  -0.001
 -4.032  -6.860  -0.010   0.001  -0.003
 -0.005  -0.010  -0.334  -0.001   0.003
  0.001   0.001  -0.001  -0.344  -0.000
 -0.001  -0.003   0.003  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.236  -0.024   0.065
 -0.368   0.054  -0.034   0.003  -0.009
  0.236  -0.034   0.022  -0.002   0.006
 -0.024   0.003  -0.002   0.000  -0.001
  0.065  -0.009   0.006  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1432: real time      0.1432
    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      0.0159: real time      0.0159
    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      -1.62789    12.06478    -2.58381     4.01578    -1.48838    -0.40730
  Hartree     7.61081     9.88084     7.45233     0.65178    -0.24157    -0.06611
  E(xc)      -5.59436    -5.39547    -5.60824     0.05882    -0.02180    -0.00596
  Local     -14.78701   -26.74385   -13.95224    -3.48296     1.29090     0.35326
  n-local    -4.65023    -5.14061    -4.61597    -0.14503     0.05376     0.01468
  augment     0.23046     0.20713     0.23205    -0.00691     0.00257     0.00071
  Kinetic    18.58007    12.35510    19.01468    -1.84091     0.68229     0.18668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22841    -2.76235    -0.05146    -0.74943     0.27777     0.07595
  in kB      -0.36595    -4.42577    -0.08244    -1.20072     0.44504     0.12168
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.366      -4.425      -0.005      -1.201       0.452       0.123

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.462E+01 0.169E+02 -.171E+01   -.466E+01 -.170E+02 0.173E+01   0.901E+00 0.329E+01 -.334E+00   0.109E-04 0.364E-04 -.511E-05
   -.462E+01 -.169E+02 0.171E+01   0.466E+01 0.170E+02 -.173E+01   -.901E+00 -.329E+01 0.334E+00   0.565E-05 0.249E-04 -.121E-05
 -----------------------------------------------------------------------------------------------
   -.224E-04 -.828E-04 0.905E-05   0.000E+00 0.000E+00 0.000E+00   -.164E-05 -.644E-05 0.100E-05   0.165E-04 0.613E-04 -.631E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88180      4.56802      5.04381         0.868734      3.175518     -0.322004
      5.11820      5.43198      4.95619        -0.868742     -3.175546      0.322008
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008     -0.000028      0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437099 eV

  energy  without entropy=       -6.48437099  energy(sigma->0) =       -6.48437099
 d Force = 0.3803895E-06[-0.432E-03, 0.433E-03]  d Energy = 0.4430939E-06-0.627E-07
 d Force = 0.3799841E-05[ 0.232E-02,-0.231E-02]  d Ewald  = 0.3800474E-05-0.633E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1559


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484371  see above
  kinetic energy EKIN   =         0.024359
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.67 K)
  nose potential ES     =        -0.000074
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0724: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3340: real time      1.3360


--------------------------------------- Ionic step       97  -------------------------------------------




--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0752
    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      0.1201: real time      0.1202
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.4220: real time      0.4221

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2808686E-06  (-0.7723709E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.22280E-04    rms(broyden)= 0.22223E-04
  rms(prec ) = 0.38696E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307834
  -Hartree energ DENC   =       -24.94427415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598164
  PAW double counting   =        15.50717903      -15.54300680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701567
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437117 eV

  energy without entropy =       -6.48437117  energy(sigma->0) =       -6.48437117


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1715: real time      0.1716

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1468049E-06  (-0.9746870E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307834
  -Hartree energ DENC   =       -24.94424442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597951
  PAW double counting   =        15.50718345      -15.54301123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704340
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437132 eV

  energy without entropy =       -6.48437132  energy(sigma->0) =       -6.48437132


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0601
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.3991     alpha+bet : -0.0552

 val. band max:       -9.6585216983   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059506519   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4525710465
 Fermi energy:        -9.5843678350

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2060      0.00000
      3      -0.1689      0.00000
      4       0.8942      0.00000
      5       0.8955      0.00000
      6       1.3277      0.00000
      7       1.3776      0.00000
      8       1.4150      0.00000
      9       1.7600      0.00000
     10       2.2620      0.00000
     11       2.2640      0.00000
     12       2.6605      0.00000
     13       2.6774      0.00000
     14       2.7249      0.00000
     15       2.8362      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
 -2.340  -4.032  -0.005   0.001  -0.001
 -4.032  -6.860  -0.010   0.001  -0.003
 -0.005  -0.010  -0.334  -0.001   0.003
  0.001   0.001  -0.001  -0.344  -0.000
 -0.001  -0.003   0.003  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.236  -0.028   0.064
 -0.368   0.054  -0.034   0.004  -0.009
  0.236  -0.034   0.022  -0.003   0.006
 -0.028   0.004  -0.003   0.000  -0.001
  0.064  -0.009   0.006  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1396: real time      0.1397
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1116: real time      0.1117
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1189: real time      0.1189
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.63180    12.01115    -2.52628     4.00142    -1.74399    -0.47727
  Hartree     7.61016     9.87195     7.46187     0.64945    -0.28306    -0.07747
  E(xc)      -5.59441    -5.39625    -5.60740     0.05861    -0.02554    -0.00699
  Local     -14.78360   -26.69703   -14.00249    -3.47050     1.51260     0.41395
  n-local    -4.65009    -5.13869    -4.61803    -0.14451     0.06299     0.01720
  augment     0.23047     0.20722     0.23198    -0.00689     0.00301     0.00083
  Kinetic    18.58186    12.37948    18.98853    -1.83433     0.79948     0.21876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22768    -2.75243    -0.06208    -0.74675     0.32549     0.08900
  in kB      -0.36478    -4.40988    -0.09946    -1.19643     0.52149     0.14259
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.365      -4.409      -0.022      -1.196       0.529       0.145

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.462E+01 0.169E+02 -.201E+01   -.465E+01 -.170E+02 0.203E+01   0.900E+00 0.329E+01 -.392E+00   -.121E-04 -.460E-04 0.440E-05
   -.462E+01 -.169E+02 0.201E+01   0.465E+01 0.170E+02 -.203E+01   -.900E+00 -.329E+01 0.392E+00   -.153E-04 -.544E-04 0.470E-05
 -----------------------------------------------------------------------------------------------
   0.366E-04 0.140E-03 -.139E-04   0.000E+00 0.000E+00 0.000E+00   0.216E-05 0.966E-05 -.385E-06   -.274E-04 -.100E-03 0.910E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88201      4.56880      5.05143         0.867222      3.169805     -0.378014
      5.11799      5.43120      4.94857        -0.867211     -3.169756      0.378009
 -----------------------------------------------------------------------------------
    total drift:                                0.000011      0.000049     -0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437132 eV

  energy  without entropy=       -6.48437132  energy(sigma->0) =       -6.48437132
 d Force = 0.3840019E-06[-0.431E-03, 0.432E-03]  d Energy = 0.3239942E-06 0.600E-07
 d Force = 0.4477192E-05[ 0.232E-02,-0.231E-02]  d Ewald  = 0.4487757E-05-0.106E-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  =        -6.484371  see above
  kinetic energy EKIN   =         0.024298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.97 K)
  nose potential ES     =        -0.000010
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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      0.0720: real time      0.0720
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3323: real time      1.3339


--------------------------------------- Ionic step       98  -------------------------------------------




--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1256: real time      0.1256
    MIXING:  cpu time      0.1172: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time      0.4348: real time      0.4349

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9364285E-07  (-0.1261724E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.27726E-04    rms(broyden)= 0.27681E-04
  rms(prec ) = 0.37908E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307321
  -Hartree energ DENC   =       -24.94411208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597472
  PAW double counting   =        15.50803882      -15.54386674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716562
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437127 eV

  energy without entropy =       -6.48437127  energy(sigma->0) =       -6.48437127


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0426: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1635: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2118526E-06  (-0.1276618E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307321
  -Hartree energ DENC   =       -24.94408808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597158
  PAW double counting   =        15.50801974      -15.54384760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718675
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437148 eV

  energy without entropy =       -6.48437148  energy(sigma->0) =       -6.48437148


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0600
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4070     alpha+bet : -0.0552

 val. band max:       -9.6585933764   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2056432211   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4529501553
 Fermi energy:        -9.5844269976

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2056      0.00000
      3      -0.1738      0.00000
      4       0.8926      0.00000
      5       0.8960      0.00000
      6       1.3157      0.00000
      7       1.3805      0.00000
      8       1.4013      0.00000
      9       1.7395      0.00000
     10       2.2534      0.00000
     11       2.2564      0.00000
     12       2.6497      0.00000
     13       2.6763      0.00000
     14       2.7241      0.00000
     15       2.8165      0.00000
     16       2.8766      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.001  -0.001
 -4.032  -6.860  -0.010   0.001  -0.003
 -0.005  -0.010  -0.334  -0.001   0.003
  0.001   0.001  -0.001  -0.344  -0.000
 -0.001  -0.003   0.003  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.235  -0.032   0.064
 -0.368   0.054  -0.034   0.005  -0.009
  0.235  -0.034   0.022  -0.003   0.006
 -0.032   0.005  -0.003   0.000  -0.001
  0.064  -0.009   0.006  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1410: real time      0.1410
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1112: real time      0.1112
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1189: real time      0.1189
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.63633    11.94916    -2.45975     3.98480    -1.99732    -0.54663
  Hartree     7.60943     9.86170     7.47292     0.64676    -0.32418    -0.08873
  E(xc)      -5.59447    -5.39714    -5.60643     0.05836    -0.02925    -0.00800
  Local     -14.77966   -26.64293   -14.06060    -3.45609     1.73232     0.47411
  n-local    -4.64994    -5.13647    -4.62043    -0.14391     0.07214     0.01970
  augment     0.23048     0.20733     0.23189    -0.00686     0.00344     0.00094
  Kinetic    18.58396    12.40770    18.95833    -1.82671     0.91561     0.25055
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22678    -2.74092    -0.07432    -0.74366     0.37277     0.10193
  in kB      -0.36335    -4.39145    -0.11908    -1.19148     0.59724     0.16331
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.363      -4.390      -0.042      -1.191       0.606       0.166

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 0.168E+02 -.231E+01   -.464E+01 -.169E+02 0.232E+01   0.898E+00 0.328E+01 -.450E+00   0.165E-04 0.633E-04 -.690E-05
   -.461E+01 -.168E+02 0.231E+01   0.464E+01 0.169E+02 -.232E+01   -.898E+00 -.328E+01 0.450E+00   0.185E-04 0.683E-04 -.998E-05
 -----------------------------------------------------------------------------------------------
   -.488E-04 -.181E-03 0.245E-04   0.000E+00 0.000E+00 0.000E+00   -.310E-05 -.121E-04 0.185E-05   0.350E-04 0.132E-03 -.169E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88225      4.56971      5.05902         0.865440      3.163098     -0.433838
      5.11775      5.43029      4.94098        -0.865457     -3.163159      0.433848
 -----------------------------------------------------------------------------------
    total drift:                               -0.000017     -0.000061      0.000009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437148 eV

  energy  without entropy=       -6.48437148  energy(sigma->0) =       -6.48437148
 d Force = 0.2650136E-06[-0.430E-03, 0.431E-03]  d Energy = 0.1586906E-06 0.106E-06
 d Force = 0.5132250E-05[ 0.231E-02,-0.230E-02]  d Ewald  = 0.5133102E-05-0.852E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1534: real time      0.1534


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484371  see above
  kinetic energy EKIN   =         0.024262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.55 K)
  nose potential ES     =         0.000029
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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      0.0719: real time      0.0719
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3342: real time      1.3359


--------------------------------------- Ionic step       99  -------------------------------------------




--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0756
    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      0.1284: real time      0.1285
    MIXING:  cpu time      0.1165: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time      0.4361: real time      0.4362

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2104288E-05  (-0.2073187E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.23462E-04    rms(broyden)= 0.23403E-04
  rms(prec ) = 0.39304E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306744
  -Hartree energ DENC   =       -24.94385584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596292
  PAW double counting   =        15.50896522      -15.54479334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31740199
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436916 eV

  energy without entropy =       -6.48436916  energy(sigma->0) =       -6.48436916


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0550
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1644: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4890416E-06  (-0.1835438E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306744
  -Hartree energ DENC   =       -24.94389615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596628
  PAW double counting   =        15.50898251      -15.54481068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31736548
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436965 eV

  energy without entropy =       -6.48436965  energy(sigma->0) =       -6.48436965


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0602
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4318     alpha+bet : -0.0552

 val. band max:       -9.6586827379   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2050324797   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4536502582
 Fermi energy:        -9.5846687786

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2050      0.00000
      3      -0.1928      0.00000
      4       0.8850      0.00000
      5       0.8890      0.00000
      6       1.3046      0.00000
      7       1.3508      0.00000
      8       1.3665      0.00000
      9       1.7067      0.00000
     10       2.2068      0.00000
     11       2.2249      0.00000
     12       2.6433      0.00000
     13       2.6599      0.00000
     14       2.7041      0.00000
     15       2.7937      0.00000
     16       2.8507      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.001  -0.001
 -4.032  -6.860  -0.010   0.002  -0.003
 -0.005  -0.010  -0.334  -0.002   0.003
  0.001   0.002  -0.002  -0.344  -0.000
 -0.001  -0.003   0.003  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.234  -0.036   0.064
 -0.368   0.054  -0.034   0.005  -0.009
  0.234  -0.034   0.022  -0.003   0.006
 -0.036   0.005  -0.003   0.001  -0.001
  0.064  -0.009   0.006  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1408: real time      0.1408
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1190: 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      -1.64148    11.87885    -2.38430     3.96593    -2.24822    -0.61533
  Hartree     7.60860     9.85007     7.48545     0.64370    -0.36490    -0.09988
  E(xc)      -5.59454    -5.39816    -5.60532     0.05809    -0.03293    -0.00901
  Local     -14.77518   -26.58158   -14.12652    -3.43974     1.94993     0.53369
  n-local    -4.64976    -5.13397    -4.62314    -0.14323     0.08120     0.02218
  augment     0.23048     0.20744     0.23176    -0.00683     0.00386     0.00105
  Kinetic    18.58637    12.43972    18.92407    -1.81807     1.03062     0.28203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22576    -2.72787    -0.08825    -0.74015     0.41957     0.11473
  in kB      -0.36172    -4.37054    -0.14139    -1.18585     0.67223     0.18382
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.362      -4.369      -0.065      -1.185       0.683       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
 -----------------------------------------------------------------------------------------------
   0.459E+01 0.168E+02 -.260E+01   -.463E+01 -.169E+02 0.262E+01   0.896E+00 0.327E+01 -.508E+00   -.171E-04 -.610E-04 0.108E-04
   -.459E+01 -.168E+02 0.260E+01   0.463E+01 0.169E+02 -.262E+01   -.896E+00 -.327E+01 0.508E+00   -.133E-04 -.534E-04 0.576E-05
 -----------------------------------------------------------------------------------------------
   0.428E-04 0.159E-03 -.220E-04   0.000E+00 0.000E+00 0.000E+00   0.322E-05 0.121E-04 -.966E-06   -.304E-04 -.114E-03 0.166E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88253      4.57074      5.06659         0.863443      3.155610     -0.489540
      5.11747      5.42926      4.93341        -0.863427     -3.155553      0.489534
 -----------------------------------------------------------------------------------
    total drift:                                0.000016      0.000057     -0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436965 eV

  energy  without entropy=       -6.48436965  energy(sigma->0) =       -6.48436965
 d Force = 0.1267924E-06[-0.430E-03, 0.430E-03]  d Energy =-0.1827099E-05 0.195E-05
 d Force = 0.5763405E-05[ 0.231E-02,-0.230E-02]  d Ewald  = 0.5764362E-05-0.957E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1546: real time      0.1546


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484370  see above
  kinetic energy EKIN   =         0.024250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.41 K)
  nose potential ES     =         0.000042
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
    WAVPRE:  cpu time      0.0720: real time      0.0721
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3393: real time      1.3412


--------------------------------------- Ionic step      100  -------------------------------------------




--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0769
    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      0.1258: real time      0.1259
    MIXING:  cpu time      0.1169: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time      0.4290: real time      0.4290

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2615532E-05  (-0.2084112E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.24651E-04    rms(broyden)= 0.24598E-04
  rms(prec ) = 0.51173E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306107
  -Hartree energ DENC   =       -24.94374028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596183
  PAW double counting   =        15.50989529      -15.54572372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31750717
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436655 eV

  energy without entropy =       -6.48436655  energy(sigma->0) =       -6.48436655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    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
    --------------------------------------------
      LOOP:  cpu time      0.1787: real time      0.1788

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8732503E-06  (-0.2058243E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306107
  -Hartree energ DENC   =       -24.94375957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595993
  PAW double counting   =        15.50985867      -15.54568694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31748701
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436742 eV

  energy without entropy =       -6.48436742  energy(sigma->0) =       -6.48436742


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0603       2 -41.0602
 
 
 
 E-fermi :  -9.5848     XC(G=0):  -0.4387     alpha+bet : -0.0552

 val. band max:       -9.6587435054   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2039642598   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4547792456
 Fermi energy:        -9.5848363709

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2040      0.00000
      3      -0.1983      0.00000
      4       0.8820      0.00000
      5       0.8863      0.00000
      6       1.3053      0.00000
      7       1.3453      0.00000
      8       1.3480      0.00000
      9       1.7033      0.00000
     10       2.1942      0.00000
     11       2.2105      0.00000
     12       2.6482      0.00000
     13       2.6545      0.00000
     14       2.6959      0.00000
     15       2.7916      0.00000
     16       2.8326      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.001  -0.001
 -4.032  -6.860  -0.010   0.002  -0.003
 -0.005  -0.010  -0.334  -0.002   0.003
  0.001   0.002  -0.002  -0.344  -0.000
 -0.001  -0.003   0.003  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.234  -0.041   0.064
 -0.368   0.054  -0.034   0.006  -0.009
  0.234  -0.034   0.022  -0.004   0.006
 -0.041   0.006  -0.004   0.001  -0.001
  0.064  -0.009   0.006  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1453: real time      0.1453
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1108: real time      0.1109
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1200: real time      0.1200
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.64725    11.80028    -2.29997     3.94484    -2.49652    -0.68333
  Hartree     7.60766     9.83706     7.49945     0.64027    -0.40520    -0.11092
  E(xc)      -5.59461    -5.39929    -5.60409     0.05778    -0.03656    -0.01001
  Local     -14.77016   -26.51299   -14.20017    -3.42145     2.16529     0.59266
  n-local    -4.64956    -5.13116    -4.62617    -0.14247     0.09017     0.02464
  augment     0.23049     0.20757     0.23159    -0.00679     0.00429     0.00117
  Kinetic    18.58903    12.47548    18.88575    -1.80839     1.14444     0.31320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22466    -2.71330    -0.10387    -0.73621     0.46590     0.12741
  in kB      -0.35995    -4.34720    -0.16642    -1.17954     0.74645     0.20413
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.360      -4.345      -0.091      -1.179       0.758       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
 -----------------------------------------------------------------------------------------------
   0.458E+01 0.167E+02 -.290E+01   -.461E+01 -.169E+02 0.292E+01   0.893E+00 0.326E+01 -.565E+00   0.124E-04 0.474E-04 -.452E-05
   -.458E+01 -.167E+02 0.290E+01   0.461E+01 0.169E+02 -.292E+01   -.893E+00 -.326E+01 0.565E+00   0.185E-04 0.634E-04 -.102E-04
 -----------------------------------------------------------------------------------------------
   -.419E-04 -.152E-03 0.264E-04   0.000E+00 0.000E+00 0.000E+00   -.322E-05 -.113E-04 0.219E-05   0.309E-04 0.111E-03 -.147E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88284      4.57189      5.07415         0.861157      3.147063     -0.545079
      5.11716      5.42811      4.92585        -0.861171     -3.147116      0.545092
 -----------------------------------------------------------------------------------
    total drift:                               -0.000014     -0.000053      0.000014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436742 eV

  energy  without entropy=       -6.48436742  energy(sigma->0) =       -6.48436742
 d Force =-0.1054139E-06[-0.430E-03, 0.430E-03]  d Energy =-0.2231323E-05 0.213E-05
 d Force = 0.6368823E-05[ 0.231E-02,-0.230E-02]  d Ewald  = 0.6369883E-05-0.106E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1533: real time      0.1533


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484367  see above
  kinetic energy EKIN   =         0.024262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.55 K)
  nose potential ES     =         0.000029
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460075 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      0.0738: real time      0.0738
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3509: real time      1.3528


--------------------------------------- Ionic step      101  -------------------------------------------




--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0747
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1248: real time      0.1249
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4424: real time      0.4426

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2175372E-05  (-0.1911119E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.32315E-04    rms(broyden)= 0.32273E-04
  rms(prec ) = 0.49836E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85305412
  -Hartree energ DENC   =       -24.94383674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596094
  PAW double counting   =        15.51067164      -15.54649975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31740535
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436872 eV

  energy without entropy =       -6.48436872  energy(sigma->0) =       -6.48436872


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1645: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5436136E-06  (-0.2117236E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85305412
  -Hartree energ DENC   =       -24.94386666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596248
  PAW double counting   =        15.51065400      -15.54648213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31737752
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436926 eV

  energy without entropy =       -6.48436926  energy(sigma->0) =       -6.48436926


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0602
 
 
 
 E-fermi :  -9.5848     XC(G=0):  -0.4332     alpha+bet : -0.0552

 val. band max:       -9.6586887583   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2042524631   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4544362952
 Fermi energy:        -9.5847988472

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2043      0.00000
      3      -0.1941      0.00000
      4       0.8828      0.00000
      5       0.8858      0.00000
      6       1.3176      0.00000
      7       1.3408      0.00000
      8       1.3573      0.00000
      9       1.7184      0.00000
     10       2.2056      0.00000
     11       2.2161      0.00000
     12       2.6540      0.00000
     13       2.6553      0.00000
     14       2.6980      0.00000
     15       2.8003      0.00000
     16       2.8297      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.001  -0.001
 -4.032  -6.860  -0.010   0.002  -0.003
 -0.005  -0.010  -0.334  -0.002   0.003
  0.001   0.002  -0.002  -0.343  -0.001
 -0.001  -0.003   0.003  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.233  -0.045   0.064
 -0.368   0.054  -0.034   0.007  -0.009
  0.233  -0.034   0.022  -0.004   0.006
 -0.045   0.007  -0.004   0.001  -0.001
  0.064  -0.009   0.006  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1387: real time      0.1387
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1112: real time      0.1112
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1193: real time      0.1193
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.65362    11.71350    -2.20682     3.92152    -2.74205    -0.75057
  Hartree     7.60659     9.82266     7.51488     0.63649    -0.44505    -0.12184
  E(xc)      -5.59471    -5.40055    -5.60274     0.05744    -0.04016    -0.01099
  Local     -14.76458   -26.43719   -14.28150    -3.40122     2.37824     0.65099
  n-local    -4.64933    -5.12804    -4.62951    -0.14163     0.09904     0.02706
  augment     0.23050     0.20772     0.23141    -0.00674     0.00471     0.00128
  Kinetic    18.59189    12.51490    18.84338    -1.79770     1.25699     0.34402
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22351    -2.69727    -0.12116    -0.73185     0.51172     0.13995
  in kB      -0.35811    -4.32150    -0.19412    -1.17255     0.81987     0.22423
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.358      -4.319      -0.119      -1.172       0.833       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
 -----------------------------------------------------------------------------------------------
   0.457E+01 0.167E+02 -.320E+01   -.460E+01 -.168E+02 0.322E+01   0.891E+00 0.325E+01 -.623E+00   -.231E-04 -.833E-04 0.154E-04
   -.457E+01 -.167E+02 0.320E+01   0.460E+01 0.168E+02 -.322E+01   -.891E+00 -.325E+01 0.623E+00   -.197E-04 -.734E-04 0.135E-04
 -----------------------------------------------------------------------------------------------
   0.577E-04 0.214E-03 -.379E-04   0.000E+00 0.000E+00 0.000E+00   0.400E-05 0.156E-04 -.216E-05   -.427E-04 -.157E-03 0.289E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88318      4.57317      5.08168         0.858640      3.137686     -0.600498
      5.11682      5.42683      4.91832        -0.858621     -3.137614      0.600487
 -----------------------------------------------------------------------------------
    total drift:                                0.000019      0.000073     -0.000011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436926 eV

  energy  without entropy=       -6.48436926  energy(sigma->0) =       -6.48436926
 d Force =-0.2968259E-06[-0.431E-03, 0.430E-03]  d Energy = 0.1845736E-05-0.214E-05
 d Force = 0.6946752E-05[ 0.231E-02,-0.230E-02]  d Ewald  = 0.6947910E-05-0.116E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1536: real time      0.1536


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484369  see above
  kinetic energy EKIN   =         0.024299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.98 K)
  nose potential ES     =        -0.000010
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3450: real time      1.3468


--------------------------------------- Ionic step      102  -------------------------------------------




--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0745
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1195: real time      0.1195
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4249: real time      0.4250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2878890E-05  (-0.1755075E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.34712E-04    rms(broyden)= 0.34670E-04
  rms(prec ) = 0.47102E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304663
  -Hartree energ DENC   =       -24.94413597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597400
  PAW double counting   =        15.51128192      -15.54710984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711477
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437160 eV

  energy without entropy =       -6.48437160  energy(sigma->0) =       -6.48437160


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0661: 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      0.1648: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3832417E-07  (-0.1397780E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304663
  -Hartree energ DENC   =       -24.94412782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597372
  PAW double counting   =        15.51128338      -15.54711133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712264
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437164 eV

  energy without entropy =       -6.48437164  energy(sigma->0) =       -6.48437164


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4045     alpha+bet : -0.0552

 val. band max:       -9.6585613212   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2053564164   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4532049048
 Fermi energy:        -9.5845070845

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2054      0.00000
      3      -0.1730      0.00000
      4       0.8915      0.00000
      5       0.8930      0.00000
      6       1.3346      0.00000
      7       1.3575      0.00000
      8       1.4104      0.00000
      9       1.7578      0.00000
     10       2.2547      0.00000
     11       2.2606      0.00000
     12       2.6638      0.00000
     13       2.6729      0.00000
     14       2.7162      0.00000
     15       2.8307      0.00000
     16       2.8576      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.001  -0.001
 -4.032  -6.860  -0.010   0.002  -0.003
 -0.005  -0.010  -0.334  -0.002   0.003
  0.001   0.002  -0.002  -0.343  -0.001
 -0.001  -0.003   0.003  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.232  -0.049   0.064
 -0.368   0.054  -0.034   0.007  -0.009
  0.232  -0.034   0.021  -0.004   0.006
 -0.049   0.007  -0.004   0.001  -0.001
  0.064  -0.009   0.006  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1380: real time      0.1381
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1211: real time      0.1212
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.66060    11.61854    -2.10489     3.89600    -2.98465    -0.81703
  Hartree     7.60540     9.80687     7.53174     0.63234    -0.48442    -0.13262
  E(xc)      -5.59482    -5.40195    -5.60128     0.05706    -0.04371    -0.01196
  Local     -14.75845   -26.35420   -14.37047    -3.37908     2.58865     0.70863
  n-local    -4.64907    -5.12463    -4.63315    -0.14071     0.10780     0.02946
  augment     0.23052     0.20788     0.23123    -0.00669     0.00513     0.00140
  Kinetic    18.59498    12.55799    18.79697    -1.78599     1.36820     0.37448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22231    -2.67975    -0.14011    -0.72707     0.55699     0.15235
  in kB      -0.35618    -4.29344    -0.22448    -1.16489     0.89240     0.24410
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.356      -4.291      -0.149      -1.164       0.906       0.248

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.455E+01 0.166E+02 -.349E+01   -.459E+01 -.168E+02 0.351E+01   0.888E+00 0.324E+01 -.680E+00   0.249E-04 0.910E-04 -.146E-04
   -.455E+01 -.166E+02 0.349E+01   0.459E+01 0.168E+02 -.351E+01   -.888E+00 -.324E+01 0.680E+00   0.209E-04 0.788E-04 -.929E-05
 -----------------------------------------------------------------------------------------------
   -.608E-04 -.231E-03 0.448E-04   0.000E+00 0.000E+00 0.000E+00   -.371E-05 -.163E-04 0.350E-05   0.458E-04 0.170E-03 -.239E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88356      4.57458      5.08921         0.855832      3.127232     -0.655737
      5.11644      5.42542      4.91079        -0.855851     -3.127310      0.655762
 -----------------------------------------------------------------------------------
    total drift:                               -0.000019     -0.000078      0.000024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437164 eV

  energy  without entropy=       -6.48437164  energy(sigma->0) =       -6.48437164
 d Force =-0.2480741E-06[-0.431E-03, 0.431E-03]  d Energy = 0.2373600E-05-0.262E-05
 d Force = 0.7495390E-05[ 0.232E-02,-0.230E-02]  d Ewald  = 0.7496646E-05-0.126E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1544: real time      0.1545


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484372  see above
  kinetic energy EKIN   =         0.024360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.68 K)
  nose potential ES     =        -0.000075
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 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      0.0750: real time      0.0750
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3297: real time      1.3318


--------------------------------------- Ionic step      103  -------------------------------------------




--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1187: real time      0.1187
    MIXING:  cpu time      0.1205: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4245: real time      0.4246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7542326E-06  (-0.2225027E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.31314E-04    rms(broyden)= 0.31263E-04
  rms(prec ) = 0.60708E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85303861
  -Hartree energ DENC   =       -24.94440845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598668
  PAW double counting   =        15.51180224      -15.54762981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31684654
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437085 eV

  energy without entropy =       -6.48437085  energy(sigma->0) =       -6.48437085


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    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      0.1803

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2196000E-06  (-0.3850769E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85303861
  -Hartree energ DENC   =       -24.94437291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598564
  PAW double counting   =        15.51183336      -15.54766104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31688115
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437106 eV

  energy without entropy =       -6.48437106  energy(sigma->0) =       -6.48437106


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0599
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.4023     alpha+bet : -0.0552

 val. band max:       -9.6584405752   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2067682747   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4516723005
 Fermi energy:        -9.5843387286

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2068      0.00000
      3      -0.1723      0.00000
      4       0.8922      0.00000
      5       0.8959      0.00000
      6       1.3244      0.00000
      7       1.3695      0.00000
      8       1.4126      0.00000
      9       1.7580      0.00000
     10       2.2594      0.00000
     11       2.2626      0.00000
     12       2.6577      0.00000
     13       2.6781      0.00000
     14       2.7240      0.00000
     15       2.8321      0.00000
     16       2.8658      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.001  -0.001
 -4.032  -6.860  -0.010   0.002  -0.003
 -0.005  -0.010  -0.334  -0.002   0.003
  0.001   0.002  -0.002  -0.343  -0.001
 -0.001  -0.003   0.003  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.232  -0.053   0.063
 -0.368   0.054  -0.034   0.008  -0.009
  0.232  -0.034   0.021  -0.005   0.006
 -0.053   0.008  -0.005   0.001  -0.001
  0.063  -0.009   0.006  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1366
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1119: real time      0.1120
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1194: real time      0.1194
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.66819    11.51544    -1.99421     3.86827    -3.22415    -0.88265
  Hartree     7.60411     9.78975     7.55005     0.62784    -0.52330    -0.14328
  E(xc)      -5.59495    -5.40346    -5.59969     0.05666    -0.04722    -0.01293
  Local     -14.75180   -26.26412   -14.46709    -3.35503     2.79636     0.76554
  n-local    -4.64878    -5.12092    -4.63710    -0.13971     0.11645     0.03183
  augment     0.23053     0.20805     0.23104    -0.00664     0.00554     0.00151
  Kinetic    18.59835    12.60479    18.74659    -1.77328     1.47799     0.40456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22099    -2.66074    -0.16065    -0.72189     0.60168     0.16459
  in kB      -0.35406    -4.26297    -0.25740    -1.15659     0.96400     0.26371
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.354      -4.260      -0.183      -1.156       0.979       0.268

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.454E+01 0.166E+02 -.378E+01   -.457E+01 -.167E+02 0.381E+01   0.885E+00 0.323E+01 -.737E+00   -.165E-04 -.648E-04 0.131E-04
   -.454E+01 -.166E+02 0.378E+01   0.457E+01 0.167E+02 -.381E+01   -.885E+00 -.323E+01 0.737E+00   -.241E-04 -.842E-04 0.225E-04
 -----------------------------------------------------------------------------------------------
   0.561E-04 0.205E-03 -.458E-04   0.000E+00 0.000E+00 0.000E+00   0.428E-05 0.156E-04 -.364E-05   -.406E-04 -.149E-03 0.355E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88397      4.57611      5.09671         0.852818      3.116010     -0.710884
      5.11603      5.42389      4.90329        -0.852798     -3.115938      0.710870
 -----------------------------------------------------------------------------------
    total drift:                                0.000020      0.000072     -0.000014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437106 eV

  energy  without entropy=       -6.48437106  energy(sigma->0) =       -6.48437106
 d Force = 0.1611417E-06[-0.432E-03, 0.432E-03]  d Energy =-0.5729567E-06 0.734E-06
 d Force = 0.8012870E-05[ 0.233E-02,-0.231E-02]  d Ewald  = 0.8014218E-05-0.135E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1533: real time      0.1535


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484371  see above
  kinetic energy EKIN   =         0.024444
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.66 K)
  nose potential ES     =        -0.000165
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0006: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
    WAVPRE:  cpu time      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3406: real time      1.3426


--------------------------------------- Ionic step      104  -------------------------------------------




--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0770
    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      0.1183: real time      0.1184
    MIXING:  cpu time      0.1184: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4303: real time      0.4304

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4292584E-06  (-0.3141386E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.41545E-04    rms(broyden)= 0.41506E-04
  rms(prec ) = 0.72564E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85303011
  -Hartree energ DENC   =       -24.94443014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599012
  PAW double counting   =        15.51245027      -15.54827786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31682021
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437127 eV

  energy without entropy =       -6.48437127  energy(sigma->0) =       -6.48437127


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1789: real time      0.1790

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2894698E-06  (-0.2754454E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85303011
  -Hartree energ DENC   =       -24.94440381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599042
  PAW double counting   =        15.51250016      -15.54832787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31684700
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437156 eV

  energy without entropy =       -6.48437156  energy(sigma->0) =       -6.48437156


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0598
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.4030     alpha+bet : -0.0552

 val. band max:       -9.6584235007   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2071334990   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4512900016
 Fermi energy:        -9.5843201970

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2071      0.00000
      3      -0.1730      0.00000
      4       0.8922      0.00000
      5       0.8969      0.00000
      6       1.3224      0.00000
      7       1.3704      0.00000
      8       1.4124      0.00000
      9       1.7550      0.00000
     10       2.2583      0.00000
     11       2.2620      0.00000
     12       2.6536      0.00000
     13       2.6789      0.00000
     14       2.7256      0.00000
     15       2.8315      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
 -2.340  -4.032  -0.005   0.001  -0.001
 -4.032  -6.860  -0.010   0.002  -0.003
 -0.005  -0.010  -0.334  -0.002   0.003
  0.001   0.002  -0.002  -0.343  -0.001
 -0.001  -0.003   0.003  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.231  -0.057   0.063
 -0.368   0.054  -0.034   0.008  -0.009
  0.231  -0.034   0.021  -0.005   0.006
 -0.057   0.008  -0.005   0.001  -0.001
  0.063  -0.009   0.006  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1376: real time      0.1376
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1187: real time      0.1187
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.67638    11.40422    -1.87482     3.83836    -3.46035    -0.94738
  Hartree     7.60275     9.77131     7.56985     0.62299    -0.56164    -0.15378
  E(xc)      -5.59507    -5.40508    -5.59796     0.05622    -0.05068    -0.01387
  Local     -14.74465   -26.16700   -14.57135    -3.32908     3.00123     0.82169
  n-local    -4.64849    -5.11694    -4.64138    -0.13863     0.12498     0.03416
  augment     0.23054     0.20823     0.23084    -0.00660     0.00595     0.00162
  Kinetic    18.60206    12.65534    18.69231    -1.75957     1.58628     0.43423
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21949    -2.64018    -0.18275    -0.71630     0.64577     0.17667
  in kB      -0.35166    -4.23004    -0.29280    -1.14765     1.03463     0.28306
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.351      -4.226      -0.218      -1.147       1.051       0.287

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.452E+01 0.165E+02 -.408E+01   -.455E+01 -.166E+02 0.410E+01   0.881E+00 0.322E+01 -.795E+00   0.295E-04 0.108E-03 -.284E-04
   -.452E+01 -.165E+02 0.408E+01   0.455E+01 0.166E+02 -.410E+01   -.881E+00 -.322E+01 0.795E+00   0.206E-04 0.833E-04 -.164E-04
 -----------------------------------------------------------------------------------------------
   -.690E-04 -.262E-03 0.663E-04   0.000E+00 0.000E+00 0.000E+00   -.473E-05 -.194E-04 0.462E-05   0.500E-04 0.191E-03 -.448E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88441      4.57777      5.10420         0.849532      3.103748     -0.765906
      5.11559      5.42223      4.89580        -0.849556     -3.103839      0.765932
 -----------------------------------------------------------------------------------
    total drift:                               -0.000024     -0.000090      0.000026


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437156 eV

  energy  without entropy=       -6.48437156  energy(sigma->0) =       -6.48437156
 d Force = 0.7068062E-06[-0.433E-03, 0.435E-03]  d Energy = 0.4991282E-06 0.208E-06
 d Force = 0.8497188E-05[ 0.234E-02,-0.232E-02]  d Ewald  = 0.8498628E-05-0.144E-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  =        -6.484372  see above
  kinetic energy EKIN   =         0.024552
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.91 K)
  nose potential ES     =        -0.000277
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3463: real time      1.3482


--------------------------------------- Ionic step      105  -------------------------------------------




--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0767
    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
    CHARGE:  cpu time      0.1182: real time      0.1182
    MIXING:  cpu time      0.1178: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      0.4214: real time      0.4215

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2341104E-05  (-0.4167172E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.49249E-04    rms(broyden)= 0.49213E-04
  rms(prec ) = 0.67035E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85302118
  -Hartree energ DENC   =       -24.94417672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597868
  PAW double counting   =        15.51309588      -15.54892374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705532
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437362 eV

  energy without entropy =       -6.48437362  energy(sigma->0) =       -6.48437362


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0667: real time      0.0668
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1654: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1008911E-06  (-0.1738787E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85302118
  -Hartree energ DENC   =       -24.94414627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597545
  PAW double counting   =        15.51308546      -15.54891327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708268
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437372 eV

  energy without entropy =       -6.48437372  energy(sigma->0) =       -6.48437372


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4030     alpha+bet : -0.0552

 val. band max:       -9.6585413416   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062763633   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522649783
 Fermi energy:        -9.5844606126

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1720      0.00000
      4       0.8933      0.00000
      5       0.8965      0.00000
      6       1.3301      0.00000
      7       1.3684      0.00000
      8       1.4107      0.00000
      9       1.7530      0.00000
     10       2.2564      0.00000
     11       2.2613      0.00000
     12       2.6538      0.00000
     13       2.6786      0.00000
     14       2.7231      0.00000
     15       2.8345      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
 -2.340  -4.032  -0.005   0.001  -0.001
 -4.032  -6.860  -0.010   0.003  -0.003
 -0.005  -0.010  -0.334  -0.003   0.003
  0.001   0.003  -0.003  -0.343  -0.001
 -0.001  -0.003   0.003  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.230  -0.061   0.063
 -0.368   0.054  -0.034   0.009  -0.009
  0.230  -0.034   0.021  -0.006   0.006
 -0.061   0.009  -0.006   0.001  -0.002
  0.063  -0.009   0.006  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1364
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0163: real time      0.0164
    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      -1.68517    11.28492    -1.74674     3.80625    -3.69307    -1.01117
  Hartree     7.60132     9.75156     7.59111     0.61778    -0.59941    -0.16414
  E(xc)      -5.59518    -5.40680    -5.59608     0.05575    -0.05409    -0.01481
  Local     -14.73700   -26.06288   -14.68323    -3.30124     3.20308     0.87702
  n-local    -4.64819    -5.11268    -4.64598    -0.13747     0.13338     0.03647
  augment     0.23055     0.20842     0.23064    -0.00655     0.00635     0.00174
  Kinetic    18.60613    12.70964    18.63414    -1.74485     1.69296     0.46347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21778    -2.61806    -0.20638    -0.71032     0.68920     0.18858
  in kB      -0.34893    -4.19460    -0.33066    -1.13806     1.10423     0.30213
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.349      -4.190      -0.256      -1.137       1.122       0.307

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.450E+01 0.164E+02 -.437E+01   -.453E+01 -.166E+02 0.440E+01   0.878E+00 0.321E+01 -.852E+00   -.286E-04 -.108E-03 0.244E-04
   -.450E+01 -.164E+02 0.437E+01   0.453E+01 0.166E+02 -.440E+01   -.878E+00 -.321E+01 0.852E+00   -.302E-04 -.111E-03 0.292E-04
 -----------------------------------------------------------------------------------------------
   0.832E-04 0.313E-03 -.769E-04   0.000E+00 0.000E+00 0.000E+00   0.539E-05 0.221E-04 -.450E-05   -.588E-04 -.219E-03 0.535E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88489      4.57955      5.11168         0.846056      3.090767     -0.820906
      5.11511      5.42045      4.88832        -0.846026     -3.090651      0.820878
 -----------------------------------------------------------------------------------
    total drift:                                0.000030      0.000117     -0.000028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437372 eV

  energy  without entropy=       -6.48437372  energy(sigma->0) =       -6.48437372
 d Force = 0.1139265E-05[-0.435E-03, 0.437E-03]  d Energy = 0.2152525E-05-0.101E-05
 d Force = 0.8945996E-05[ 0.235E-02,-0.233E-02]  d Ewald  = 0.8937599E-05 0.840E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1530: real time      0.1531


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484374  see above
  kinetic energy EKIN   =         0.024681
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.40 K)
  nose potential ES     =        -0.000411
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 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      0.0742: real time      0.0742
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3223: real time      1.3242


--------------------------------------- Ionic step      106  -------------------------------------------




--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1156: real time      0.1156
    MIXING:  cpu time      0.1181: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      0.4194: real time      0.4196

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2286557E-05  (-0.6044114E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.42151E-04    rms(broyden)= 0.42102E-04
  rms(prec ) = 0.63906E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301182
  -Hartree energ DENC   =       -24.94373611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595721
  PAW double counting   =        15.51366186      -15.54949003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31746250
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437133 eV

  energy without entropy =       -6.48437133  energy(sigma->0) =       -6.48437133


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1793: real time      0.1794

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6438000E-06  (-0.3774389E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301182
  -Hartree energ DENC   =       -24.94376547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595760
  PAW double counting   =        15.51364775      -15.54947585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31743425
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437197 eV

  energy without entropy =       -6.48437197  energy(sigma->0) =       -6.48437197


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0603       2 -41.0601
 
 
 
 E-fermi :  -9.5848     XC(G=0):  -0.4383     alpha+bet : -0.0552

 val. band max:       -9.6587171253   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2048375023   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4538796230
 Fermi energy:        -9.5848288100

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2048      0.00000
      3      -0.1980      0.00000
      4       0.8834      0.00000
      5       0.8862      0.00000
      6       1.3100      0.00000
      7       1.3429      0.00000
      8       1.3481      0.00000
      9       1.7063      0.00000
     10       2.1976      0.00000
     11       2.2068      0.00000
     12       2.6428      0.00000
     13       2.6571      0.00000
     14       2.6958      0.00000
     15       2.7957      0.00000
     16       2.8294      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.001  -0.001
 -4.032  -6.860  -0.010   0.003  -0.003
 -0.005  -0.010  -0.334  -0.003   0.003
  0.001   0.003  -0.003  -0.343  -0.001
 -0.001  -0.003   0.003  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.229  -0.065   0.063
 -0.368   0.054  -0.033   0.010  -0.009
  0.229  -0.033   0.021  -0.006   0.006
 -0.065   0.010  -0.006   0.002  -0.002
  0.063  -0.009   0.006  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1344
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1116: real time      0.1117
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -1.69456    11.15757    -1.61000     3.77197    -3.92210    -1.07395
  Hartree     7.59981     9.73050     7.61383     0.61222    -0.63658    -0.17433
  E(xc)      -5.59529    -5.40862    -5.59407     0.05525    -0.05744    -0.01573
  Local     -14.72884   -25.95174   -14.80268    -3.27152     3.40173     0.93148
  n-local    -4.64787    -5.10814    -4.65090    -0.13623     0.14165     0.03874
  augment     0.23056     0.20863     0.23043    -0.00649     0.00675     0.00184
  Kinetic    18.61052    12.76764    18.57206    -1.72914     1.79795     0.49225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21592    -2.59442    -0.23158    -0.70394     0.73194     0.20029
  in kB      -0.34595    -4.15672    -0.37103    -1.12784     1.17270     0.32091
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.346      -4.152      -0.297      -1.127       1.192       0.326

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.448E+01 0.164E+02 -.466E+01   -.451E+01 -.165E+02 0.469E+01   0.874E+00 0.319E+01 -.909E+00   0.229E-04 0.856E-04 -.229E-04
   -.448E+01 -.164E+02 0.466E+01   0.451E+01 0.165E+02 -.469E+01   -.874E+00 -.319E+01 0.909E+00   0.317E-04 0.114E-03 -.348E-04
 -----------------------------------------------------------------------------------------------
   -.762E-04 -.279E-03 0.736E-04   0.000E+00 0.000E+00 0.000E+00   -.553E-05 -.206E-04 0.383E-05   0.546E-04 0.200E-03 -.577E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88541      4.58147      5.11915         0.842278      3.076665     -0.875821
      5.11459      5.41853      4.88085        -0.842305     -3.076765      0.875841
 -----------------------------------------------------------------------------------
    total drift:                               -0.000027     -0.000100      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437197 eV

  energy  without entropy=       -6.48437197  energy(sigma->0) =       -6.48437197
 d Force = 0.1183689E-05[-0.438E-03, 0.440E-03]  d Energy =-0.1743648E-05 0.293E-05
 d Force = 0.9356993E-05[ 0.236E-02,-0.234E-02]  d Ewald  = 0.9358605E-05-0.161E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1529: real time      0.1529


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484372  see above
  kinetic energy EKIN   =         0.024828
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.12 K)
  nose potential ES     =        -0.000564
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0005: real time      0.0013
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0727: real time      0.0727
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3295: real time      1.3316


--------------------------------------- Ionic step      107  -------------------------------------------




--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0747
    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      0.1159: real time      0.1159
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4179: real time      0.4181

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6451263E-05  (-0.5819800E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.40953E-04    rms(broyden)= 0.40905E-04
  rms(prec ) = 0.85921E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300209
  -Hartree energ DENC   =       -24.94348944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595490
  PAW double counting   =        15.51412010      -15.54994872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31769024
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436488 eV

  energy without entropy =       -6.48436488  energy(sigma->0) =       -6.48436488


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    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      0.1179: real time      0.1179
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4103: real time      0.4105

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1800721E-05  (-0.6702759E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.25650E-04    rms(broyden)= 0.25647E-04
  rms(prec ) = 0.67608E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1086
  2.1086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300209
  -Hartree energ DENC   =       -24.94354218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595461
  PAW double counting   =        15.51407324      -15.54990166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31763920
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436668 eV

  energy without entropy =       -6.48436668  energy(sigma->0) =       -6.48436668


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    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      0.1179: real time      0.1178
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4019: real time      0.4019

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3966517E-05  (-0.4491287E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.15539E-04    rms(broyden)= 0.15538E-04
  rms(prec ) = 0.45183E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4133
  1.2170  1.6096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300209
  -Hartree energ DENC   =       -24.94371513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596120
  PAW double counting   =        15.51397510      -15.54980345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31747689
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437064 eV

  energy without entropy =       -6.48437064  energy(sigma->0) =       -6.48437064


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1173: real time      0.1173
    MIXING:  cpu time      0.1202: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4187: real time      0.4189

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1271834E-05  (-0.6128467E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.85948E-05    rms(broyden)= 0.85947E-05
  rms(prec ) = 0.35410E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1397
  6.6110  1.1945  1.6137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300209
  -Hartree energ DENC   =       -24.94377375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596323
  PAW double counting   =        15.51393704      -15.54976536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31742159
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437192 eV

  energy without entropy =       -6.48437192  energy(sigma->0) =       -6.48437192


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    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      0.1174: real time      0.1174
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4026: real time      0.4027

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4492108E-05  (-0.1471112E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.20472E-05    rms(broyden)= 0.20469E-05
  rms(prec ) = 0.36092E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9719
  8.0671  1.4641  1.4641  0.8923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300209
  -Hartree energ DENC   =       -24.94405050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597269
  PAW double counting   =        15.51375714      -15.54958519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31715906
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437641 eV

  energy without entropy =       -6.48437641  energy(sigma->0) =       -6.48437641


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1726: real time      0.1726

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4077927E-07  (-0.1895373E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300209
  -Hartree energ DENC   =       -24.94404872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597216
  PAW double counting   =        15.51376409      -15.54959212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716037
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437645 eV

  energy without entropy =       -6.48437645  energy(sigma->0) =       -6.48437645


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4102     alpha+bet : -0.0552

 val. band max:       -9.6585801840   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059362889   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4526438951
 Fermi energy:        -9.5844715997

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2059      0.00000
      3      -0.1765      0.00000
      4       0.8915      0.00000
      5       0.8953      0.00000
      6       1.3222      0.00000
      7       1.3688      0.00000
      8       1.3971      0.00000
      9       1.7367      0.00000
     10       2.2485      0.00000
     11       2.2545      0.00000
     12       2.6488      0.00000
     13       2.6739      0.00000
     14       2.7187      0.00000
     15       2.8198      0.00000
     16       2.8668      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.002  -0.001
 -4.032  -6.860  -0.010   0.003  -0.003
 -0.005  -0.010  -0.334  -0.003   0.003
  0.002   0.003  -0.003  -0.343  -0.001
 -0.001  -0.003   0.003  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.227  -0.069   0.062
 -0.368   0.054  -0.033   0.010  -0.009
  0.227  -0.033   0.021  -0.006   0.006
 -0.069   0.010  -0.006   0.002  -0.002
  0.062  -0.009   0.006  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1377: real time      0.1378
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0161: 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      -1.70455    11.02220    -1.46466     3.73552    -4.14720    -1.13568
  Hartree     7.59812     9.70802     7.63789     0.60630    -0.67312    -0.18435
  E(xc)      -5.59546    -5.41061    -5.59198     0.05471    -0.06074    -0.01663
  Local     -14.72008   -25.83347   -14.92956    -3.23990     3.59695     0.98501
  n-local    -4.64750    -5.10327    -4.65609    -0.13491     0.14978     0.04097
  augment     0.23058     0.20885     0.23018    -0.00643     0.00713     0.00195
  Kinetic    18.61497    12.82911    18.50591    -1.71242     1.90114     0.52054
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21417    -2.56943    -0.25856    -0.69712     0.77395     0.21181
  in kB      -0.34315    -4.11669    -0.41426    -1.11691     1.24000     0.33936
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.343      -4.111      -0.340      -1.115       1.260       0.345

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.446E+01 0.163E+02 -.495E+01   -.449E+01 -.164E+02 0.499E+01   0.870E+00 0.318E+01 -.965E+00   0.138E-05 0.578E-05 -.213E-06
   -.446E+01 -.163E+02 0.495E+01   0.449E+01 0.164E+02 -.499E+01   -.870E+00 -.318E+01 0.965E+00   0.175E-06 0.417E-06 0.855E-06
 -----------------------------------------------------------------------------------------------
   -.191E-05 -.749E-05 0.565E-06   0.000E+00 0.000E+00 0.000E+00   -.985E-07 -.528E-06 -.368E-06   0.155E-05 0.620E-05 0.642E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88596      4.58351      5.12661         0.838247      3.061654     -0.930650
      5.11404      5.41649      4.87339        -0.838247     -3.061656      0.930651
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000002      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437645 eV

  energy  without entropy=       -6.48437645  energy(sigma->0) =       -6.48437645
 d Force = 0.9526097E-06[-0.441E-03, 0.443E-03]  d Energy = 0.4476896E-05-0.352E-05
 d Force = 0.9727646E-05[ 0.238E-02,-0.236E-02]  d Ewald  = 0.9729338E-05-0.169E-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  =        -6.484376  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    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0742: real time      0.0744
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.9634: real time      2.9660


--------------------------------------- Ionic step      108  -------------------------------------------




--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    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      0.1157: real time      0.1157
    MIXING:  cpu time      0.1175: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      0.4183: real time      0.4190

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1838648E-05  (-0.4319011E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.31700E-04    rms(broyden)= 0.31663E-04
  rms(prec ) = 0.86082E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299203
  -Hartree energ DENC   =       -24.94468388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600292
  PAW double counting   =        15.51350157      -15.54932886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31654479
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437457 eV

  energy without entropy =       -6.48437457  energy(sigma->0) =       -6.48437457


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0500: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1712: real time      0.1714

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4881090E-06  (-0.8804850E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299203
  -Hartree energ DENC   =       -24.94463846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600335
  PAW double counting   =        15.51358211      -15.54940968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31659084
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437506 eV

  energy without entropy =       -6.48437506  energy(sigma->0) =       -6.48437506


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0597
 
 
 
 E-fermi :  -9.5842     XC(G=0):  -0.4039     alpha+bet : -0.0552

 val. band max:       -9.6582954187   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2081217532   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4501736655
 Fermi energy:        -9.5841921164

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6583      2.00000
      2      -0.2081      0.00000
      3      -0.1745      0.00000
      4       0.8906      0.00000
      5       0.8979      0.00000
      6       1.3184      0.00000
      7       1.3690      0.00000
      8       1.4124      0.00000
      9       1.7540      0.00000
     10       2.2582      0.00000
     11       2.2625      0.00000
     12       2.6498      0.00000
     13       2.6798      0.00000
     14       2.7263      0.00000
     15       2.8295      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
 -2.340  -4.032  -0.005   0.002  -0.001
 -4.032  -6.860  -0.010   0.003  -0.003
 -0.005  -0.010  -0.335  -0.003   0.003
  0.002   0.003  -0.003  -0.343  -0.001
 -0.001  -0.003   0.003  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.226  -0.073   0.062
 -0.368   0.054  -0.033   0.011  -0.009
  0.226  -0.033   0.020  -0.007   0.006
 -0.073   0.011  -0.007   0.002  -0.002
  0.062  -0.009   0.006  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1176: real time      0.1177
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.71513    10.87886    -1.31074     3.69691    -4.36812    -1.19627
  Hartree     7.59630     9.68417     7.66333     0.60003    -0.70897    -0.19418
  E(xc)      -5.59565    -5.41273    -5.58978     0.05415    -0.06398    -0.01752
  Local     -14.71078   -25.70819   -15.06389    -3.20640     3.78855     1.03756
  n-local    -4.64709    -5.09811    -4.66157    -0.13352     0.15775     0.04316
  augment     0.23060     0.20909     0.22991    -0.00636     0.00751     0.00206
  Kinetic    18.61961    12.89412    18.43580    -1.69471     2.00241     0.54832
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21240    -2.54304    -0.28720    -0.68989     0.81516     0.22312
  in kB      -0.34030    -4.07440    -0.46014    -1.10533     1.30603     0.35748
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.340      -4.068      -0.387      -1.104       1.328       0.363

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.444E+01 0.162E+02 -.524E+01   -.447E+01 -.163E+02 0.528E+01   0.865E+00 0.316E+01 -.102E+01   0.252E-04 0.883E-04 -.317E-04
   -.444E+01 -.162E+02 0.524E+01   0.447E+01 0.163E+02 -.528E+01   -.865E+00 -.316E+01 0.102E+01   0.107E-04 0.455E-04 -.517E-05
 -----------------------------------------------------------------------------------------------
   -.495E-04 -.180E-03 0.454E-04   0.000E+00 0.000E+00 0.000E+00   -.426E-05 -.153E-04 0.116E-05   0.359E-04 0.134E-03 -.368E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88655      4.58568      5.13405         0.833899      3.045562     -0.985386
      5.11345      5.41432      4.86595        -0.833917     -3.045624      0.985396
 -----------------------------------------------------------------------------------
    total drift:                               -0.000018     -0.000062      0.000010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437506 eV

  energy  without entropy=       -6.48437506  energy(sigma->0) =       -6.48437506
 d Force = 0.5654721E-06[-0.444E-03, 0.446E-03]  d Energy =-0.1391318E-05 0.196E-05
 d Force = 0.1005520E-04[ 0.239E-02,-0.237E-02]  d Ewald  = 0.1005696E-04-0.177E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1525: real time      0.1525


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484375  see above
  kinetic energy EKIN   =         0.025172
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.11 K)
  nose potential ES     =        -0.000918
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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      0.0742: real time      0.0742
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3227: real time      1.3252


--------------------------------------- Ionic step      109  -------------------------------------------




--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1274: real time      0.1275
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4346: real time      0.4348

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1698230E-05  (-0.5407518E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355563 magnetization 

 Broyden mixing:
  rms(total) = 0.48556E-04    rms(broyden)= 0.48522E-04
  rms(prec ) = 0.12542E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85298169
  -Hartree energ DENC   =       -24.94494408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601598
  PAW double counting   =        15.51342901      -15.54925608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31628583
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437287 eV

  energy without entropy =       -6.48437287  energy(sigma->0) =       -6.48437287


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0570: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1782: real time      0.1784

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7916714E-06  (-0.4149047E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355563 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85298169
  -Hartree energ DENC   =       -24.94484098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601084
  PAW double counting   =        15.51347094      -15.54929818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31638440
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437366 eV

  energy without entropy =       -6.48437366  energy(sigma->0) =       -6.48437366


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0595       2 -41.0597
 
 
 
 E-fermi :  -9.5842     XC(G=0):  -0.4095     alpha+bet : -0.0552

 val. band max:       -9.6581922009   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2089332034   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4492589974
 Fermi energy:        -9.5841657710

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6582      2.00000
      2      -0.2089      0.00000
      3      -0.1803      0.00000
      4       0.8866      0.00000
      5       0.8956      0.00000
      6       1.3122      0.00000
      7       1.3578      0.00000
      8       1.4091      0.00000
      9       1.7514      0.00000
     10       2.2539      0.00000
     11       2.2594      0.00000
     12       2.6483      0.00000
     13       2.6759      0.00000
     14       2.7219      0.00000
     15       2.8225      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
 -2.340  -4.032  -0.005   0.002  -0.001
 -4.032  -6.860  -0.010   0.003  -0.003
 -0.005  -0.010  -0.335  -0.003   0.002
  0.002   0.003  -0.003  -0.343  -0.001
 -0.001  -0.003   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.225  -0.077   0.062
 -0.368   0.054  -0.033   0.011  -0.009
  0.225  -0.033   0.020  -0.007   0.006
 -0.077   0.011  -0.007   0.002  -0.002
  0.062  -0.009   0.006  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1465: real time      0.1465
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1185: real time      0.1186
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.72630    10.72761    -1.14833     3.65615    -4.58461    -1.25567
  Hartree     7.59443     9.65907     7.69023     0.59341    -0.74410    -0.20382
  E(xc)      -5.59583    -5.41494    -5.58743     0.05355    -0.06715    -0.01839
  Local     -14.70100   -25.57607   -15.20568    -3.17104     3.97630     1.08908
  n-local    -4.64668    -5.09268    -4.66738    -0.13204     0.16557     0.04530
  augment     0.23062     0.20934     0.22961    -0.00628     0.00789     0.00217
  Kinetic    18.62462    12.96282    18.36191    -1.67602     2.10164     0.57554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21040    -2.51510    -0.31732    -0.68227     0.85554     0.23421
  in kB      -0.33710    -4.02964    -0.50841    -1.09311     1.37072     0.37524
  external pressure =       -1.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.337      -4.023      -0.435      -1.091       1.394       0.381

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.441E+01 0.161E+02 -.553E+01   -.444E+01 -.162E+02 0.557E+01   0.860E+00 0.314E+01 -.108E+01   -.179E-04 -.743E-04 0.827E-05
   -.441E+01 -.161E+02 0.553E+01   0.444E+01 0.162E+02 -.557E+01   -.860E+00 -.314E+01 0.108E+01   -.345E-04 -.118E-03 0.447E-04
 -----------------------------------------------------------------------------------------------
   0.715E-04 0.260E-03 -.883E-04   0.000E+00 0.000E+00 0.000E+00   0.494E-05 0.178E-04 -.611E-05   -.524E-04 -.192E-03 0.530E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88717      4.58799      5.14149         0.829314      3.028643     -1.040057
      5.11283      5.41201      4.85851        -0.829290     -3.028558      1.040015
 -----------------------------------------------------------------------------------
    total drift:                                0.000024      0.000085     -0.000041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437366 eV

  energy  without entropy=       -6.48437366  energy(sigma->0) =       -6.48437366
 d Force = 0.9637112E-07[-0.448E-03, 0.448E-03]  d Energy =-0.1394667E-05 0.149E-05
 d Force = 0.1033686E-04[ 0.241E-02,-0.239E-02]  d Ewald  = 0.1033870E-04-0.184E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1539: real time      0.1540


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484374  see above
  kinetic energy EKIN   =         0.025363
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.33 K)
  nose potential ES     =        -0.001114
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 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      0.0734: real time      0.0734
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3568: real time      1.3588


--------------------------------------- Ionic step      110  -------------------------------------------




--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0739
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1221: real time      0.1222
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4308: real time      0.4309

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3091023E-05  (-0.7346558E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355563 magnetization 

 Broyden mixing:
  rms(total) = 0.97572E-04    rms(broyden)= 0.97551E-04
  rms(prec ) = 0.13719E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85297112
  -Hartree energ DENC   =       -24.94443270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599164
  PAW double counting   =        15.51363849      -15.54946621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31676474
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437596 eV

  energy without entropy =       -6.48437596  energy(sigma->0) =       -6.48437596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1703: real time      0.1704

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2571225E-06  (-0.4653636E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355563 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85297112
  -Hartree energ DENC   =       -24.94437729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598769
  PAW double counting   =        15.51364535      -15.54947304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31681648
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437622 eV

  energy without entropy =       -6.48437622  energy(sigma->0) =       -6.48437622


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0596
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4087     alpha+bet : -0.0552

 val. band max:       -9.6584082385   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068928420   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515153964
 Fermi energy:        -9.5844100499

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2069      0.00000
      3      -0.1780      0.00000
      4       0.8891      0.00000
      5       0.8941      0.00000
      6       1.3251      0.00000
      7       1.3511      0.00000
      8       1.4075      0.00000
      9       1.7556      0.00000
     10       2.2489      0.00000
     11       2.2596      0.00000
     12       2.6565      0.00000
     13       2.6760      0.00000
     14       2.7176      0.00000
     15       2.8214      0.00000
     16       2.8483      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.002  -0.001
 -4.032  -6.860  -0.010   0.004  -0.003
 -0.005  -0.010  -0.335  -0.003   0.002
  0.002   0.004  -0.003  -0.343  -0.001
 -0.001  -0.003   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.224  -0.081   0.061
 -0.368   0.054  -0.033   0.012  -0.009
  0.224  -0.033   0.020  -0.007   0.005
 -0.081   0.012  -0.007   0.003  -0.002
  0.061  -0.009   0.005  -0.002   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1431: real time      0.1431
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1110: real time      0.1111
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1168: real time      0.1168
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.73806    10.56851    -0.97748     3.61327    -4.79639    -1.31378
  Hartree     7.59253     9.63276     7.71861     0.58646    -0.77848    -0.21326
  E(xc)      -5.59597    -5.41722    -5.58492     0.05292    -0.07025    -0.01924
  Local     -14.69078   -25.43723   -15.35493    -3.13386     4.15999     1.13949
  n-local    -4.64628    -5.08700    -4.67351    -0.13049     0.17321     0.04740
  augment     0.23064     0.20960     0.22930    -0.00621     0.00825     0.00226
  Kinetic    18.63010    13.03526    18.28435    -1.65636     2.19872     0.60218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20808    -2.48558    -0.34884    -0.67427     0.89505     0.24505
  in kB      -0.33338    -3.98234    -0.55891    -1.08030     1.43403     0.39262
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.333      -3.974      -0.486      -1.078       1.458       0.399

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.439E+01 0.160E+02 -.582E+01   -.442E+01 -.161E+02 0.587E+01   0.855E+00 0.312E+01 -.114E+01   0.627E-04 0.222E-03 -.770E-04
   -.439E+01 -.160E+02 0.582E+01   0.442E+01 0.161E+02 -.587E+01   -.855E+00 -.312E+01 0.114E+01   0.532E-04 0.199E-03 -.548E-04
 -----------------------------------------------------------------------------------------------
   -.165E-03 -.591E-03 0.192E-03   0.000E+00 0.000E+00 0.000E+00   -.108E-04 -.382E-04 0.868E-05   0.116E-03 0.421E-03 -.132E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88783      4.59043      5.14890         0.824432      3.010618     -1.094532
      5.11217      5.40957      4.85110        -0.824491     -3.010826      1.094601
 -----------------------------------------------------------------------------------
    total drift:                               -0.000060     -0.000208      0.000069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437622 eV

  energy  without entropy=       -6.48437622  energy(sigma->0) =       -6.48437622
 d Force = 0.5168969E-07[-0.451E-03, 0.451E-03]  d Energy = 0.2556474E-05-0.250E-05
 d Force = 0.1056985E-04[ 0.243E-02,-0.241E-02]  d Ewald  = 0.1057176E-04-0.190E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1529: real time      0.1529


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484376  see above
  kinetic energy EKIN   =         0.025564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.65 K)
  nose potential ES     =        -0.001317
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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      0.0740: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3386: real time      1.3407


--------------------------------------- Ionic step      111  -------------------------------------------




--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0739
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1234: real time      0.1235
    MIXING:  cpu time      0.1175: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time      0.4229: real time      0.4230

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2473853E-05  (-0.1032694E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.10583E-03    rms(broyden)= 0.10579E-03
  rms(prec ) = 0.14351E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85296037
  -Hartree energ DENC   =       -24.94367982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595594
  PAW double counting   =        15.51374555      -15.54957382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31746812
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437349 eV

  energy without entropy =       -6.48437349  energy(sigma->0) =       -6.48437349


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0573: real time      0.0574
       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) :-0.8278444E-06  (-0.8322822E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85296037
  -Hartree energ DENC   =       -24.94370923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595565
  PAW double counting   =        15.51371556      -15.54954372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31743938
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437432 eV

  energy without entropy =       -6.48437432  energy(sigma->0) =       -6.48437432


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0603
 
 
 
 E-fermi :  -9.5849     XC(G=0):  -0.4404     alpha+bet : -0.0552

 val. band max:       -9.6587196892   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2044575397   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542621494
 Fermi energy:        -9.5848868049

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2045      0.00000
      3      -0.1998      0.00000
      4       0.8820      0.00000
      5       0.8843      0.00000
      6       1.3167      0.00000
      7       1.3277      0.00000
      8       1.3489      0.00000
      9       1.7148      0.00000
     10       2.1908      0.00000
     11       2.1964      0.00000
     12       2.6486      0.00000
     13       2.6555      0.00000
     14       2.6914      0.00000
     15       2.7975      0.00000
     16       2.8201      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.002  -0.001
 -4.032  -6.860  -0.010   0.004  -0.003
 -0.005  -0.010  -0.335  -0.003   0.002
  0.002   0.004  -0.003  -0.342  -0.001
 -0.001  -0.003   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.222  -0.085   0.061
 -0.368   0.054  -0.032   0.012  -0.009
  0.222  -0.032   0.020  -0.008   0.005
 -0.085   0.012  -0.008   0.003  -0.002
  0.061  -0.009   0.005  -0.002   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1434: real time      0.1434
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1187: real time      0.1187
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.75040    10.40165    -0.79829     3.56829    -5.00315    -1.37054
  Hartree     7.59056     9.60518     7.74840     0.57916    -0.81204    -0.22247
  E(xc)      -5.59610    -5.41959    -5.58228     0.05226    -0.07328    -0.02007
  Local     -14.68008   -25.29165   -15.51148    -3.09487     4.33934     1.18873
  n-local    -4.64587    -5.08106    -4.67996    -0.12887     0.18068     0.04946
  augment     0.23065     0.20988     0.22899    -0.00613     0.00860     0.00235
  Kinetic    18.63590    13.11129    18.20305    -1.63575     2.29351     0.62820
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20560    -2.45455    -0.38183    -0.66590     0.93365     0.25565
  in kB      -0.32941    -3.93263    -0.61176    -1.06689     1.49588     0.40959
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.329      -3.924      -0.539      -1.065       1.521       0.416

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.436E+01 0.159E+02 -.611E+01   -.439E+01 -.160E+02 0.616E+01   0.850E+00 0.310E+01 -.119E+01   -.682E-04 -.246E-03 0.892E-04
   -.436E+01 -.159E+02 0.611E+01   0.439E+01 0.160E+02 -.616E+01   -.850E+00 -.310E+01 0.119E+01   -.607E-04 -.218E-03 0.755E-04
 -----------------------------------------------------------------------------------------------
   0.180E-03 0.646E-03 -.222E-03   0.000E+00 0.000E+00 0.000E+00   0.124E-04 0.433E-04 -.804E-05   -.129E-03 -.464E-03 0.165E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88852      4.59301      5.15631         0.819398      2.991995     -1.148987
      5.11148      5.40699      4.84369        -0.819335     -2.991770      1.148923
 -----------------------------------------------------------------------------------
    total drift:                                0.000063      0.000225     -0.000065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437432 eV

  energy  without entropy=       -6.48437432  energy(sigma->0) =       -6.48437432
 d Force = 0.6576183E-06[-0.454E-03, 0.455E-03]  d Energy =-0.1903131E-05 0.256E-05
 d Force = 0.1075147E-04[ 0.245E-02,-0.243E-02]  d Ewald  = 0.1075343E-04-0.196E-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  =        -6.484374  see above
  kinetic energy EKIN   =         0.025771
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.05 K)
  nose potential ES     =        -0.001525
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0723: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3448: real time      1.3466


--------------------------------------- Ionic step      112  -------------------------------------------




--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0743
    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      0.1161: real time      0.1162
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4183: real time      0.4185

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1673485E-04  (-0.1073868E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355563 magnetization 

 Broyden mixing:
  rms(total) = 0.89050E-04    rms(broyden)= 0.88984E-04
  rms(prec ) = 0.16253E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294948
  -Hartree energ DENC   =       -24.94303151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594295
  PAW double counting   =        15.51371248      -15.54954146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31807511
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435675 eV

  energy without entropy =       -6.48435675  energy(sigma->0) =       -6.48435675


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0660: real time      0.0662
     EDDAV:  cpu time      0.0497: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1203: real time      0.1203
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4104: real time      0.4107

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3633428E-05  (-0.1150659E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.49720E-04    rms(broyden)= 0.49715E-04
  rms(prec ) = 0.11856E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9264
  1.9264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294948
  -Hartree energ DENC   =       -24.94311101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593995
  PAW double counting   =        15.51365427      -15.54948287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31799663
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436039 eV

  energy without entropy =       -6.48436039  energy(sigma->0) =       -6.48436039


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1272: real time      0.1272
    MIXING:  cpu time      0.1212: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4125: real time      0.4127

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6742233E-05  (-0.9246506E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.22429E-04    rms(broyden)= 0.22428E-04
  rms(prec ) = 0.79856E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4000
  1.2205  1.5795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294948
  -Hartree energ DENC   =       -24.94339818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595419
  PAW double counting   =        15.51360315      -15.54943186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31773033
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436713 eV

  energy without entropy =       -6.48436713  energy(sigma->0) =       -6.48436713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0550
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1276: real time      0.1276
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4139: real time      0.4140

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3836157E-05  (-0.2423139E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.14233E-04    rms(broyden)= 0.14233E-04
  rms(prec ) = 0.60950E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4659
  7.6045  1.2219  1.5714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294948
  -Hartree energ DENC   =       -24.94355501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596001
  PAW double counting   =        15.51350004      -15.54932874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31758316
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437097 eV

  energy without entropy =       -6.48437097  energy(sigma->0) =       -6.48437097


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1267: real time      0.1267
    MIXING:  cpu time      0.1246: real time      0.1247
    --------------------------------------------
      LOOP:  cpu time      0.4154: real time      0.4156

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9538574E-05  (-0.3278781E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.47291E-05    rms(broyden)= 0.47285E-05
  rms(prec ) = 0.63751E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9848
  8.2799  1.4399  1.4399  0.7795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294948
  -Hartree energ DENC   =       -24.94407588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597848
  PAW double counting   =        15.51318222      -15.54901057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709065
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438050 eV

  energy without entropy =       -6.48438050  energy(sigma->0) =       -6.48438050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0428: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1636: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3260404E-07  (-0.3590017E-10)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294948
  -Hartree energ DENC   =       -24.94405892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597582
  PAW double counting   =        15.51318796      -15.54901620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710511
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438054 eV

  energy without entropy =       -6.48438054  energy(sigma->0) =       -6.48438054


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4096     alpha+bet : -0.0552

 val. band max:       -9.6585525531   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062879784   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522645747
 Fermi energy:        -9.5844481595

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2063      0.00000
      3      -0.1760      0.00000
      4       0.8919      0.00000
      5       0.8974      0.00000
      6       1.3247      0.00000
      7       1.3682      0.00000
      8       1.3970      0.00000
      9       1.7362      0.00000
     10       2.2492      0.00000
     11       2.2538      0.00000
     12       2.6464      0.00000
     13       2.6756      0.00000
     14       2.7202      0.00000
     15       2.8219      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
 -2.340  -4.032  -0.005   0.002  -0.001
 -4.032  -6.860  -0.010   0.004  -0.003
 -0.005  -0.010  -0.335  -0.004   0.002
  0.002   0.004  -0.004  -0.342  -0.001
 -0.001  -0.003   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.221  -0.089   0.061
 -0.368   0.054  -0.032   0.013  -0.009
  0.221  -0.032   0.019  -0.008   0.005
 -0.089   0.013  -0.008   0.003  -0.002
  0.061  -0.009   0.005  -0.002   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1383: real time      0.1383
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1112: real time      0.1112
    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      -1.76331    10.22713    -0.61088     3.52124    -5.20460    -1.42586
  Hartree     7.58838     9.57620     7.77943     0.57152    -0.84474    -0.23145
  E(xc)      -5.59632    -5.42216    -5.57958     0.05157    -0.07623    -0.02088
  Local     -14.66876   -25.13918   -15.67510    -3.05405     4.51405     1.23671
  n-local    -4.64539    -5.07479    -4.68665    -0.12717     0.18795     0.05146
  augment     0.23067     0.21017     0.22868    -0.00606     0.00895     0.00244
  Kinetic    18.64166    13.19054    18.11774    -1.61417     2.38587     0.65356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20333    -2.42233    -0.41661    -0.65711     0.97125     0.26597
  in kB      -0.32577    -3.88101    -0.66748    -1.05280     1.55612     0.42614
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.325      -3.871      -0.595      -1.050       1.583       0.433

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.433E+01 0.158E+02 -.640E+01   -.436E+01 -.159E+02 0.645E+01   0.844E+00 0.308E+01 -.125E+01   0.104E-05 0.430E-05 -.353E-05
   -.433E+01 -.158E+02 0.640E+01   0.436E+01 0.159E+02 -.645E+01   -.844E+00 -.308E+01 0.125E+01   -.372E-05 -.140E-04 0.339E-05
 -----------------------------------------------------------------------------------------------
   0.346E-05 0.125E-04 -.247E-05   0.000E+00 0.000E+00 0.000E+00   0.249E-06 0.911E-06 0.587E-06   -.268E-05 -.969E-05 -.136E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88925      4.59572      5.16369         0.813990      2.971933     -1.203130
      5.11075      5.40428      4.83631        -0.813989     -2.971930      1.203128
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438054 eV

  energy  without entropy=       -6.48438054  energy(sigma->0) =       -6.48438054
 d Force = 0.1897120E-05[-0.456E-03, 0.460E-03]  d Energy = 0.6220301E-05-0.432E-05
 d Force = 0.1087892E-04[ 0.247E-02,-0.245E-02]  d Ewald  = 0.1089081E-04-0.119E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484381  see above
  kinetic energy EKIN   =         0.025982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.51 K)
  nose potential ES     =        -0.001734
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 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      0.0720: real time      0.0720
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      2.9716: real time      2.9741


--------------------------------------- Ionic step      113  -------------------------------------------




--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1290: real time      0.1291
    MIXING:  cpu time      0.1167: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time      0.4296: real time      0.4299

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7566311E-06  (-0.7630623E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.52006E-04    rms(broyden)= 0.51956E-04
  rms(prec ) = 0.12587E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85293853
  -Hartree energ DENC   =       -24.94495631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601688
  PAW double counting   =        15.51224275      -15.54806973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31623830
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437975 eV

  energy without entropy =       -6.48437975  energy(sigma->0) =       -6.48437975


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1638: real time      0.1639

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7930336E-06  (-0.1489737E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85293853
  -Hartree energ DENC   =       -24.94491853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97602182
  PAW double counting   =        15.51238722      -15.54821475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31628125
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438054 eV

  energy without entropy =       -6.48438054  energy(sigma->0) =       -6.48438054


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0594       2 -41.0596
 
 
 
 E-fermi :  -9.5840     XC(G=0):  -0.4054     alpha+bet : -0.0552

 val. band max:       -9.6581406246   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2093994021   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4487412225
 Fermi energy:        -9.5840487894

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6581      2.00000
      2      -0.2094      0.00000
      3      -0.1764      0.00000
      4       0.8890      0.00000
      5       0.8996      0.00000
      6       1.3148      0.00000
      7       1.3671      0.00000
      8       1.4113      0.00000
      9       1.7501      0.00000
     10       2.2573      0.00000
     11       2.2627      0.00000
     12       2.6431      0.00000
     13       2.6805      0.00000
     14       2.7278      0.00000
     15       2.8278      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
 -2.340  -4.032  -0.005   0.002  -0.001
 -4.032  -6.860  -0.010   0.004  -0.003
 -0.005  -0.010  -0.335  -0.004   0.002
  0.002   0.004  -0.004  -0.342  -0.001
 -0.001  -0.003   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.219  -0.093   0.060
 -0.368   0.054  -0.032   0.014  -0.009
  0.219  -0.032   0.019  -0.008   0.005
 -0.093   0.014  -0.008   0.003  -0.002
  0.060  -0.009   0.005  -0.002   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1403: real time      0.1403
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1112: real time      0.1112
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1194: real time      0.1195
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.77678    10.04508    -0.41537     3.47214    -5.40042    -1.47965
  Hartree     7.58605     9.54591     7.81173     0.56355    -0.87651    -0.24018
  E(xc)      -5.59657    -5.42486    -5.57680     0.05085    -0.07910    -0.02167
  Local     -14.65691   -24.98005   -15.84571    -3.01145     4.68386     1.28336
  n-local    -4.64488    -5.06823    -4.69361    -0.12539     0.19502     0.05340
  augment     0.23070     0.21049     0.22837    -0.00597     0.00929     0.00253
  Kinetic    18.64754    13.27309    18.02867    -1.59166     2.47563     0.67822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20110    -2.38883    -0.45296    -0.64792     1.00777     0.27601
  in kB      -0.32221    -3.82733    -0.72573    -1.03809     1.61462     0.44221
  external pressure =       -1.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.321      -3.817      -0.654      -1.035       1.642       0.450

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.430E+01 0.157E+02 -.669E+01   -.433E+01 -.158E+02 0.674E+01   0.839E+00 0.306E+01 -.130E+01   -.176E-04 -.675E-04 0.159E-04
   -.430E+01 -.157E+02 0.669E+01   0.433E+01 0.158E+02 -.674E+01   -.839E+00 -.306E+01 0.130E+01   -.397E-04 -.139E-03 0.664E-04
 -----------------------------------------------------------------------------------------------
   0.804E-04 0.287E-03 -.109E-03   0.000E+00 0.000E+00 0.000E+00   0.673E-05 0.230E-04 -.558E-05   -.573E-04 -.206E-03 0.823E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89002      4.59857      5.17105         0.808351      2.950968     -1.257215
      5.10998      5.40143      4.82895        -0.808321     -2.950864      1.257183
 -----------------------------------------------------------------------------------
    total drift:                                0.000030      0.000104     -0.000032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438054 eV

  energy  without entropy=       -6.48438054  energy(sigma->0) =       -6.48438054
 d Force = 0.2914680E-05[-0.459E-03, 0.465E-03]  d Energy = 0.3798434E-08 0.291E-05
 d Force = 0.1094975E-04[ 0.249E-02,-0.247E-02]  d Ewald  = 0.1095180E-04-0.206E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1548: real time      0.1549


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484381  see above
  kinetic energy EKIN   =         0.026194
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.97 K)
  nose potential ES     =        -0.001941
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0723: real time      0.0723
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3315: real time      1.3339


--------------------------------------- Ionic step      114  -------------------------------------------




--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    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      0.1188: real time      0.1188
    MIXING:  cpu time      0.1205: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4310: real time      0.4311

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8914219E-06  (-0.8463236E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.64722E-04    rms(broyden)= 0.64690E-04
  rms(prec ) = 0.19208E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292756
  -Hartree energ DENC   =       -24.94559163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97605588
  PAW double counting   =        15.51156450      -15.54739139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31563022
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437886 eV

  energy without entropy =       -6.48437886  energy(sigma->0) =       -6.48437886


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    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      0.1171: real time      0.1171
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4029: real time      0.4031

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1516491E-05  (-0.5934471E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355561 magnetization 

 Broyden mixing:
  rms(total) = 0.45184E-04    rms(broyden)= 0.45181E-04
  rms(prec ) = 0.16331E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0300
  2.0300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292756
  -Hartree energ DENC   =       -24.94543849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97605004
  PAW double counting   =        15.51167815      -15.54750536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31577870
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438037 eV

  energy without entropy =       -6.48438037  energy(sigma->0) =       -6.48438037


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1163: real time      0.1164
    MIXING:  cpu time      0.1186: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4154: real time      0.4156

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4162810E-05  (-0.1920714E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.36489E-04    rms(broyden)= 0.36488E-04
  rms(prec ) = 0.98015E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4922
  1.0515  1.9330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292756
  -Hartree energ DENC   =       -24.94474637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600485
  PAW double counting   =        15.51194135      -15.54776854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31642982
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438454 eV

  energy without entropy =       -6.48438454  energy(sigma->0) =       -6.48438454


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1285: real time      0.1285
    MIXING:  cpu time      0.1186: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4182: real time      0.4183

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1465941E-05  (-0.5049714E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.19161E-04    rms(broyden)= 0.19160E-04
  rms(prec ) = 0.57081E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6887
  8.1631  1.1385  1.7647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292756
  -Hartree energ DENC   =       -24.94442185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598639
  PAW double counting   =        15.51212534      -15.54795271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31673716
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438600 eV

  energy without entropy =       -6.48438600  energy(sigma->0) =       -6.48438600


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1714: real time      0.1715

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7530489E-06  (-0.1500060E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292756
  -Hartree energ DENC   =       -24.94396864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596456
  PAW double counting   =        15.51240198      -15.54822984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716880
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438676 eV

  energy without entropy =       -6.48438676  energy(sigma->0) =       -6.48438676


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4120     alpha+bet : -0.0552

 val. band max:       -9.6585843987   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2057087993   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4528755995
 Fermi energy:        -9.5845963261

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2057      0.00000
      3      -0.1786      0.00000
      4       0.8895      0.00000
      5       0.8916      0.00000
      6       1.3351      0.00000
      7       1.3481      0.00000
      8       1.4005      0.00000
      9       1.7532      0.00000
     10       2.2325      0.00000
     11       2.2495      0.00000
     12       2.6554      0.00000
     13       2.6729      0.00000
     14       2.7075      0.00000
     15       2.8251      0.00000
     16       2.8464      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.002  -0.001
 -4.032  -6.860  -0.010   0.004  -0.003
 -0.005  -0.010  -0.335  -0.004   0.002
  0.002   0.004  -0.004  -0.342  -0.001
 -0.001  -0.003   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.218  -0.097   0.060
 -0.368   0.054  -0.032   0.014  -0.009
  0.218  -0.032   0.019  -0.008   0.005
 -0.097   0.014  -0.008   0.004  -0.002
  0.060  -0.009   0.005  -0.002   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1398: real time      0.1399
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0163: 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      -1.79080     9.85566    -0.21193     3.42105    -5.59026    -1.53183
  Hartree     7.58383     9.51462     7.84558     0.55526    -0.90733    -0.24865
  E(xc)      -5.59670    -5.42754    -5.57377     0.05011    -0.08188    -0.02243
  Local     -14.64477   -24.81480   -16.02348    -2.96716     4.84854     1.32862
  n-local    -4.64442    -5.06149    -4.70094    -0.12354     0.20188     0.05529
  augment     0.23072     0.21082     0.22805    -0.00588     0.00961     0.00263
  Kinetic    18.65417    13.35944    17.93638    -1.56823     2.56266     0.70213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19823    -2.35356    -0.49036    -0.63840     1.04321     0.28576
  in kB      -0.31761    -3.77082    -0.78564    -1.02283     1.67141     0.45784
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.317      -3.759      -0.714      -1.020       1.701       0.466

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.427E+01 0.156E+02 -.698E+01   -.430E+01 -.157E+02 0.703E+01   0.832E+00 0.304E+01 -.136E+01   -.141E-05 -.408E-05 -.117E-05
   -.427E+01 -.156E+02 0.698E+01   0.430E+01 0.157E+02 -.703E+01   -.832E+00 -.304E+01 0.136E+01   0.304E-05 0.142E-04 -.768E-05
 -----------------------------------------------------------------------------------------------
   0.126E-05 -.262E-05 -.393E-05   0.000E+00 0.000E+00 0.000E+00   -.399E-06 -.364E-05 0.528E-06   0.163E-05 0.101E-04 -.885E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89083      4.60156      5.17839         0.802478      2.929083     -1.311212
      5.10917      5.39844      4.82161        -0.802476     -2.929080      1.311200
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000004     -0.000012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438676 eV

  energy  without entropy=       -6.48438676  energy(sigma->0) =       -6.48438676
 d Force = 0.3173546E-05[-0.463E-03, 0.470E-03]  d Energy = 0.6213836E-05-0.304E-05
 d Force = 0.1096133E-04[ 0.251E-02,-0.249E-02]  d Ewald  = 0.1096342E-04-0.209E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1538: real time      0.1538


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484387  see above
  kinetic energy EKIN   =         0.026402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.38 K)
  nose potential ES     =        -0.002143
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0737: real time      0.0737
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      2.5801: real time      2.5824


--------------------------------------- Ionic step      115  -------------------------------------------




--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0740
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1194: real time      0.1195
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4392: real time      0.4394

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4710261E-04  (-0.1789088E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355563 magnetization 

 Broyden mixing:
  rms(total) = 0.66766E-04    rms(broyden)= 0.66750E-04
  rms(prec ) = 0.21539E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291665
  -Hartree energ DENC   =       -24.94215837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97591866
  PAW double counting   =        15.51298218      -15.54881168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31887277
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48433890 eV

  energy without entropy =       -6.48433890  energy(sigma->0) =       -6.48433890


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    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
    CHARGE:  cpu time      0.1176: real time      0.1176
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4035: real time      0.4037

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7995568E-05  (-0.4300378E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.48077E-04    rms(broyden)= 0.48074E-04
  rms(prec ) = 0.18538E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2561
  1.2561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291665
  -Hartree energ DENC   =       -24.94225801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97590499
  PAW double counting   =        15.51267604      -15.54850483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31876816
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434689 eV

  energy without entropy =       -6.48434689  energy(sigma->0) =       -6.48434689


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    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      0.1180: real time      0.1181
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4067: real time      0.4068

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1750238E-04  (-0.2292647E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.31173E-04    rms(broyden)= 0.31173E-04
  rms(prec ) = 0.12579E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5487
  0.9341  2.1634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291665
  -Hartree energ DENC   =       -24.94302033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595308
  PAW double counting   =        15.51264037      -15.54846995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31807064
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436440 eV

  energy without entropy =       -6.48436440  energy(sigma->0) =       -6.48436440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0658: 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      0.1196: real time      0.1196
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4141: real time      0.4143

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1785477E-04  (-0.3910399E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.33089E-04    rms(broyden)= 0.33089E-04
  rms(prec ) = 0.64950E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4206
  7.3277  1.0501  1.8840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291665
  -Hartree energ DENC   =       -24.94384258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599574
  PAW double counting   =        15.51236196      -15.54819173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31730872
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438225 eV

  energy without entropy =       -6.48438225  energy(sigma->0) =       -6.48438225


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    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      0.1187: real time      0.1187
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4071: real time      0.4071

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6809327E-05  (-0.2196962E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.58733E-05    rms(broyden)= 0.58725E-05
  rms(prec ) = 0.11670E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1716
  8.3265  0.9860  1.6869  1.6869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291665
  -Hartree energ DENC   =       -24.94412546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598848
  PAW double counting   =        15.51189164      -15.54772011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702669
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438906 eV

  energy without entropy =       -6.48438906  energy(sigma->0) =       -6.48438906


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1642: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3800726E-06  (-0.2070450E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291665
  -Hartree energ DENC   =       -24.94406432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597870
  PAW double counting   =        15.51188928      -15.54771753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707866
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438944 eV

  energy without entropy =       -6.48438944  energy(sigma->0) =       -6.48438944


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4125     alpha+bet : -0.0552

 val. band max:       -9.6585393277   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068311312   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4517081965
 Fermi energy:        -9.5844296859

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2068      0.00000
      3      -0.1778      0.00000
      4       0.8923      0.00000
      5       0.9008      0.00000
      6       1.3192      0.00000
      7       1.3728      0.00000
      8       1.3871      0.00000
      9       1.7252      0.00000
     10       2.2430      0.00000
     11       2.2496      0.00000
     12       2.6397      0.00000
     13       2.6765      0.00000
     14       2.7254      0.00000
     15       2.8149      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
 -2.340  -4.032  -0.005   0.002  -0.001
 -4.032  -6.860  -0.009   0.004  -0.003
 -0.005  -0.009  -0.335  -0.004   0.002
  0.002   0.004  -0.004  -0.342  -0.001
 -0.001  -0.003   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.216  -0.101   0.059
 -0.368   0.054  -0.032   0.015  -0.009
  0.216  -0.032   0.019  -0.009   0.005
 -0.101   0.015  -0.009   0.004  -0.002
  0.059  -0.009   0.005  -0.002   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1375: real time      0.1376
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1242: 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      -1.80536     9.65904    -0.00076     3.36800    -5.77380    -1.58229
  Hartree     7.58141     9.48202     7.88058     0.54666    -0.93713    -0.25684
  E(xc)      -5.59693    -5.43041    -5.57072     0.04933    -0.08457    -0.02317
  Local     -14.63204   -24.64310   -16.20786    -2.92115     5.00773     1.37239
  n-local    -4.64390    -5.05445    -4.70849    -0.12163     0.20850     0.05712
  augment     0.23073     0.21116     0.22770    -0.00579     0.00993     0.00272
  Kinetic    18.66077    13.44881    17.84038    -1.54392     2.64680     0.72527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19557    -2.31720    -0.52944    -0.62849     1.07747     0.29519
  in kB      -0.31334    -3.71256    -0.84825    -1.00696     1.72630     0.47295
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.312      -3.700      -0.777      -1.003       1.757       0.481

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.726E+01   -.427E+01 -.156E+02 0.731E+01   0.826E+00 0.301E+01 -.142E+01   0.107E-05 0.447E-05 -.402E-06
   -.424E+01 -.155E+02 0.726E+01   0.427E+01 0.156E+02 -.731E+01   -.826E+00 -.301E+01 0.142E+01   -.213E-05 -.958E-05 0.466E-05
 -----------------------------------------------------------------------------------------------
   0.169E-05 0.828E-05 -.578E-05   0.000E+00 0.000E+00 0.000E+00   0.146E-06 0.132E-05 -.992E-06   -.106E-05 -.511E-05 0.425E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89167      4.60468      5.18571         0.796292      2.906115     -1.365002
      5.10833      5.39532      4.81429        -0.796291     -2.906111      1.365000
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438944 eV

  energy  without entropy=       -6.48438944  energy(sigma->0) =       -6.48438944
 d Force = 0.2909541E-05[-0.467E-03, 0.473E-03]  d Energy = 0.2686463E-05 0.223E-06
 d Force = 0.1091128E-04[ 0.253E-02,-0.251E-02]  d Ewald  = 0.1091339E-04-0.211E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484389  see above
  kinetic energy EKIN   =         0.026602
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.70 K)
  nose potential ES     =        -0.002335
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0721: real time      0.0721
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      2.9753: real time      2.9778


--------------------------------------- Ionic step      116  -------------------------------------------




--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1187: real time      0.1187
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4395: real time      0.4397

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7154971E-06  (-0.1112058E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.37715E-04    rms(broyden)= 0.37681E-04
  rms(prec ) = 0.83485E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85290585
  -Hartree energ DENC   =       -24.94460420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599930
  PAW double counting   =        15.51104771      -15.54687522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31654965
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438978 eV

  energy without entropy =       -6.48438978  energy(sigma->0) =       -6.48438978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5743933E-06  (-0.5286601E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85290585
  -Hartree energ DENC   =       -24.94469351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601980
  PAW double counting   =        15.51132939      -15.54715763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31648068
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439035 eV

  energy without entropy =       -6.48439035  energy(sigma->0) =       -6.48439035


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0597       2 -41.0596
 
 
 
 E-fermi :  -9.5841     XC(G=0):  -0.4013     alpha+bet : -0.0552

 val. band max:       -9.6582403392   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2088609336   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4493794056
 Fermi energy:        -9.5841190058

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6582      2.00000
      2      -0.2089      0.00000
      3      -0.1715      0.00000
      4       0.8932      0.00000
      5       0.9044      0.00000
      6       1.3229      0.00000
      7       1.3750      0.00000
      8       1.4120      0.00000
      9       1.7463      0.00000
     10       2.2595      0.00000
     11       2.2650      0.00000
     12       2.6398      0.00000
     13       2.6851      0.00000
     14       2.7344      0.00000
     15       2.8344      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
 -2.340  -4.032  -0.005   0.002  -0.001
 -4.032  -6.860  -0.009   0.005  -0.003
 -0.005  -0.009  -0.336  -0.004   0.002
  0.002   0.005  -0.004  -0.342  -0.001
 -0.001  -0.003   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.214  -0.105   0.059
 -0.368   0.054  -0.031   0.015  -0.009
  0.214  -0.031   0.018  -0.009   0.005
 -0.105   0.015  -0.009   0.004  -0.002
  0.059  -0.009   0.005  -0.002   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1366
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -1.82045     9.45544     0.21791     3.31306    -5.95067    -1.63094
  Hartree     7.57884     9.44819     7.91675     0.53774    -0.96583    -0.26474
  E(xc)      -5.59720    -5.43342    -5.56760     0.04853    -0.08716    -0.02389
  Local     -14.61881   -24.46521   -16.39872    -2.87348     5.16111     1.41458
  n-local    -4.64333    -5.04713    -4.71629    -0.11964     0.21489     0.05888
  augment     0.23075     0.21151     0.22732    -0.00569     0.01023     0.00280
  Kinetic    18.66746    13.54121    17.74084    -1.51872     2.72788     0.74757
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19299    -2.27966    -0.57005    -0.61822     1.11045     0.30427
  in kB      -0.30920    -3.65242    -0.91333    -0.99050     1.77914     0.48750
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.308      -3.638      -0.843      -0.987       1.811       0.496

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.420E+01 0.153E+02 -.755E+01   -.423E+01 -.154E+02 0.760E+01   0.819E+00 0.299E+01 -.147E+01   0.274E-04 0.102E-03 -.480E-04
   -.420E+01 -.153E+02 0.755E+01   0.423E+01 0.154E+02 -.760E+01   -.819E+00 -.299E+01 0.147E+01   0.374E-05 0.162E-04 0.509E-05
 -----------------------------------------------------------------------------------------------
   -.428E-04 -.157E-03 0.574E-04   0.000E+00 0.000E+00 0.000E+00   -.350E-05 -.124E-04 0.100E-06   0.311E-04 0.118E-03 -.430E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89256      4.60794      5.19299         0.789794      2.882067     -1.418528
      5.10744      5.39206      4.80701        -0.789809     -2.882118      1.418543
 -----------------------------------------------------------------------------------
    total drift:                               -0.000015     -0.000051      0.000015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439035 eV

  energy  without entropy=       -6.48439035  energy(sigma->0) =       -6.48439035
 d Force = 0.2304058E-05[-0.471E-03, 0.476E-03]  d Energy = 0.9098178E-06 0.139E-05
 d Force = 0.1079778E-04[ 0.255E-02,-0.253E-02]  d Ewald  = 0.1079991E-04-0.212E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1536: real time      0.1536


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484390  see above
  kinetic energy EKIN   =         0.026790
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.89 K)
  nose potential ES     =        -0.002515
  nose kinetic   EPS    =         0.000035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0751: real time      0.0751
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3446: real time      1.3465


--------------------------------------- Ionic step      117  -------------------------------------------




--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1173: real time      0.1173
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4227: real time      0.4229

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2926888E-05  (-0.1066642E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.37575E-04    rms(broyden)= 0.37529E-04
  rms(prec ) = 0.15717E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289523
  -Hartree energ DENC   =       -24.94565978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97608485
  PAW double counting   =        15.51053907      -15.54636705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31556560
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438685 eV

  energy without entropy =       -6.48438685  energy(sigma->0) =       -6.48438685


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1213
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4114: real time      0.4116

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1510525E-05  (-0.1232638E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355561 magnetization 

 Broyden mixing:
  rms(total) = 0.32703E-04    rms(broyden)= 0.32700E-04
  rms(prec ) = 0.13815E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6649
  2.6649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289523
  -Hartree energ DENC   =       -24.94538755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97605893
  PAW double counting   =        15.51050097      -15.54632866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31581371
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438836 eV

  energy without entropy =       -6.48438836  energy(sigma->0) =       -6.48438836


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1179: real time      0.1179
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4092: real time      0.4094

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5066635E-05  (-0.5894826E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.24713E-04    rms(broyden)= 0.24712E-04
  rms(prec ) = 0.38526E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0638
  0.9112  3.2165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289523
  -Hartree energ DENC   =       -24.94387198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593352
  PAW double counting   =        15.51088266      -15.54670904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721024
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439343 eV

  energy without entropy =       -6.48439343  energy(sigma->0) =       -6.48439343


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0660: real time      0.0662
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1794: real time      0.1797

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5198205E-07  (-0.6158274E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289523
  -Hartree energ DENC   =       -24.94389692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594448
  PAW double counting   =        15.51102501      -15.54685205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719555
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439338 eV

  energy without entropy =       -6.48439338  energy(sigma->0) =       -6.48439338


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4103     alpha+bet : -0.0552

 val. band max:       -9.6585977771   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2057136229   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4528841542
 Fermi energy:        -9.5845844179

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2057      0.00000
      3      -0.1780      0.00000
      4       0.8896      0.00000
      5       0.8916      0.00000
      6       1.3298      0.00000
      7       1.3477      0.00000
      8       1.4062      0.00000
      9       1.7579      0.00000
     10       2.2384      0.00000
     11       2.2570      0.00000
     12       2.6578      0.00000
     13       2.6757      0.00000
     14       2.7093      0.00000
     15       2.8183      0.00000
     16       2.8507      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.002  -0.001
 -4.032  -6.860  -0.009   0.005  -0.003
 -0.005  -0.009  -0.336  -0.004   0.002
  0.002   0.005  -0.004  -0.342  -0.001
 -0.001  -0.003   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.212  -0.109   0.058
 -0.368   0.054  -0.031   0.016  -0.009
  0.212  -0.031   0.018  -0.009   0.005
 -0.109   0.016  -0.009   0.005  -0.003
  0.058  -0.009   0.005  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1118: real time      0.1119
    FORHAR:  cpu time      0.0163: 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      -1.83604     9.24512     0.44381     3.25629    -6.12053    -1.67768
  Hartree     7.57634     9.41341     7.95430     0.52852    -0.99340    -0.27233
  E(xc)      -5.59733    -5.43639    -5.56422     0.04769    -0.08965    -0.02457
  Local     -14.60526   -24.28168   -16.59608    -2.82426     5.30847     1.45514
  n-local    -4.64281    -5.03964    -4.72441    -0.11759     0.22102     0.06057
  augment     0.23078     0.21189     0.22691    -0.00560     0.01052     0.00289
  Kinetic    18.67477    13.63703    17.63830    -1.49270     2.80575     0.76900
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18982    -2.24051    -0.61164    -0.60764     1.14218     0.31301
  in kB      -0.30412    -3.58970    -0.97996    -0.97355     1.82997     0.50150
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.303      -3.574      -0.910      -0.969       1.863       0.510

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.417E+01 0.152E+02 -.783E+01   -.420E+01 -.153E+02 0.789E+01   0.812E+00 0.296E+01 -.153E+01   -.848E-05 -.340E-04 0.112E-04
   -.417E+01 -.152E+02 0.783E+01   0.420E+01 0.153E+02 -.789E+01   -.812E+00 -.296E+01 0.153E+01   0.163E-04 0.605E-04 -.331E-04
 -----------------------------------------------------------------------------------------------
   -.109E-04 -.384E-04 0.270E-04   0.000E+00 0.000E+00 0.000E+00   -.658E-06 -.222E-05 0.291E-05   0.777E-05 0.265E-04 -.219E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89347      4.61134      5.20023         0.783073      2.857230     -1.471860
      5.10653      5.38866      4.79977        -0.783077     -2.857244      1.471868
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000014      0.000008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439338 eV

  energy  without entropy=       -6.48439338  energy(sigma->0) =       -6.48439338
 d Force = 0.1800244E-05[-0.475E-03, 0.479E-03]  d Energy = 0.3023896E-05-0.122E-05
 d Force = 0.1061962E-04[ 0.256E-02,-0.254E-02]  d Ewald  = 0.1062175E-04-0.212E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1523: real time      0.1524


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484393  see above
  kinetic energy EKIN   =         0.026963
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.89 K)
  nose potential ES     =        -0.002680
  nose kinetic   EPS    =         0.000029
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 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      0.0736: real time      0.0736
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      2.1573: real time      2.1597


--------------------------------------- Ionic step      118  -------------------------------------------




--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0756
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0576: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1165: real time      0.1165
    MIXING:  cpu time      0.1188: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4346: real time      0.4347

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3524438E-04  (-0.1845254E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.42873E-04    rms(broyden)= 0.42849E-04
  rms(prec ) = 0.16015E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288485
  -Hartree energ DENC   =       -24.94244965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97590604
  PAW double counting   =        15.51170856      -15.54753816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31855624
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435818 eV

  energy without entropy =       -6.48435818  energy(sigma->0) =       -6.48435818


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1181: real time      0.1181
    MIXING:  cpu time      0.1191: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4092: real time      0.4095

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6563453E-05  (-0.2292135E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.34109E-04    rms(broyden)= 0.34107E-04
  rms(prec ) = 0.13930E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0134
  1.0134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288485
  -Hartree energ DENC   =       -24.94258802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97590464
  PAW double counting   =        15.51148335      -15.54731240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31842360
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436475 eV

  energy without entropy =       -6.48436475  energy(sigma->0) =       -6.48436475


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1162: real time      0.1162
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4072: real time      0.4073

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1630396E-04  (-0.2311472E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.20824E-04    rms(broyden)= 0.20824E-04
  rms(prec ) = 0.82840E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6706
  0.8813  4.4598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288485
  -Hartree energ DENC   =       -24.94338324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596331
  PAW double counting   =        15.51138705      -15.54721657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31770288
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438105 eV

  energy without entropy =       -6.48438105  energy(sigma->0) =       -6.48438105


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1169: real time      0.1169
    MIXING:  cpu time      0.1202: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4092: real time      0.4093

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1150745E-04  (-0.4384810E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.17178E-04    rms(broyden)= 0.17177E-04
  rms(prec ) = 0.31227E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3199
  6.8440  1.0234  2.0924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288485
  -Hartree energ DENC   =       -24.94425004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97602237
  PAW double counting   =        15.51108068      -15.54691016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31690669
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439256 eV

  energy without entropy =       -6.48439256  energy(sigma->0) =       -6.48439256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    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
    CHARGE:  cpu time      0.1168: real time      0.1168
    MIXING:  cpu time      0.1197: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4007: real time      0.4009

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1725072E-05  (-0.9836256E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.44318E-05    rms(broyden)= 0.44316E-05
  rms(prec ) = 0.12944E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8934
  7.2169  2.2407  0.9452  1.1708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288485
  -Hartree energ DENC   =       -24.94402633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597879
  PAW double counting   =        15.51079046      -15.54661865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708983
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439428 eV

  energy without entropy =       -6.48439428  energy(sigma->0) =       -6.48439428


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0664: real time      0.0667
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1724: real time      0.1726

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8937717E-06  (-0.6385044E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288485
  -Hartree energ DENC   =       -24.94395563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596597
  PAW double counting   =        15.51079252      -15.54662058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714873
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439518 eV

  energy without entropy =       -6.48439518  energy(sigma->0) =       -6.48439518


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4163     alpha+bet : -0.0552

 val. band max:       -9.6585743660   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2069852626   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515891033
 Fermi energy:        -9.5845045916

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2070      0.00000
      3      -0.1808      0.00000
      4       0.8909      0.00000
      5       0.9008      0.00000
      6       1.3204      0.00000
      7       1.3678      0.00000
      8       1.3791      0.00000
      9       1.7214      0.00000
     10       2.2353      0.00000
     11       2.2417      0.00000
     12       2.6383      0.00000
     13       2.6741      0.00000
     14       2.7224      0.00000
     15       2.8139      0.00000
     16       2.8603      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.002  -0.001
 -4.032  -6.860  -0.009   0.005  -0.003
 -0.005  -0.009  -0.336  -0.004   0.002
  0.002   0.005  -0.004  -0.341  -0.001
 -0.001  -0.003   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.210  -0.113   0.058
 -0.368   0.054  -0.031   0.017  -0.008
  0.210  -0.031   0.018  -0.009   0.005
 -0.113   0.017  -0.009   0.005  -0.003
  0.058  -0.008   0.005  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1385: real time      0.1385
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1228: real time      0.1228
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.85212     9.02836     0.67664     3.19776    -6.28303    -1.72243
  Hartree     7.57367     9.37748     7.99289     0.51903    -1.01978    -0.27959
  E(xc)      -5.59759    -5.43956    -5.56087     0.04684    -0.09203    -0.02523
  Local     -14.59123   -24.09239   -16.79939    -2.77350     5.44940     1.49395
  n-local    -4.64224    -5.03186    -4.73274    -0.11547     0.22689     0.06219
  augment     0.23081     0.21228     0.22649    -0.00551     0.01080     0.00296
  Kinetic    18.68206    13.73555    17.53245    -1.46587     2.88025     0.78951
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18690    -2.20041    -0.65478    -0.59672     1.17250     0.32137
  in kB      -0.29944    -3.52545    -1.04907    -0.95606     1.87855     0.51489
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.298      -3.509      -0.980      -0.952       1.912       0.524

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.811E+01   -.416E+01 -.152E+02 0.817E+01   0.805E+00 0.294E+01 -.158E+01   -.476E-05 -.179E-04 0.810E-05
   -.413E+01 -.151E+02 0.811E+01   0.416E+01 0.152E+02 -.817E+01   -.805E+00 -.294E+01 0.158E+01   0.276E-05 0.706E-05 -.643E-05
 -----------------------------------------------------------------------------------------------
   0.324E-05 0.138E-04 -.502E-05   0.000E+00 0.000E+00 0.000E+00   0.126E-06 0.108E-05 0.337E-07   -.200E-05 -.108E-04 0.166E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89443      4.61487      5.20743         0.776046      2.831267     -1.524782
      5.10557      5.38513      4.79257        -0.776045     -2.831263      1.524779
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439518 eV

  energy  without entropy=       -6.48439518  energy(sigma->0) =       -6.48439518
 d Force = 0.1738820E-05[-0.478E-03, 0.481E-03]  d Energy = 0.1801305E-05-0.625E-07
 d Force = 0.1037620E-04[ 0.258E-02,-0.256E-02]  d Ewald  = 0.1037831E-04-0.211E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1542: real time      0.1543


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484395  see above
  kinetic energy EKIN   =         0.027118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.69 K)
  nose potential ES     =        -0.002826
  nose kinetic   EPS    =         0.000022
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
    WAVPRE:  cpu time      0.0748: real time      0.0748
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.9768: real time      2.9794


--------------------------------------- Ionic step      119  -------------------------------------------




--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1195: real time      0.1195
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4284: real time      0.4284

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3975663E-06  (-0.1330955E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.34497E-04    rms(broyden)= 0.34455E-04
  rms(prec ) = 0.70192E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85287478
  -Hartree energ DENC   =       -24.94432531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597895
  PAW double counting   =        15.51022410      -15.54605112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31678171
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439389 eV

  energy without entropy =       -6.48439389  energy(sigma->0) =       -6.48439389


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    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      0.1638: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9805066E-06  (-0.4730278E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85287478
  -Hartree energ DENC   =       -24.94446162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600427
  PAW double counting   =        15.51053872      -15.54636671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31667072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439487 eV

  energy without entropy =       -6.48439487  energy(sigma->0) =       -6.48439487


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0597
 
 
 
 E-fermi :  -9.5842     XC(G=0):  -0.4049     alpha+bet : -0.0552

 val. band max:       -9.6583353620   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2095033199   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4488320421
 Fermi energy:        -9.5841973954

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6583      2.00000
      2      -0.2095      0.00000
      3      -0.1734      0.00000
      4       0.8953      0.00000
      5       0.9100      0.00000
      6       1.3140      0.00000
      7       1.3804      0.00000
      8       1.4078      0.00000
      9       1.7233      0.00000
     10       2.2584      0.00000
     11       2.2623      0.00000
     12       2.6265      0.00000
     13       2.6852      0.00000
     14       2.7425      0.00000
     15       2.8164      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
 -2.340  -4.032  -0.005   0.003  -0.001
 -4.032  -6.860  -0.009   0.005  -0.003
 -0.005  -0.009  -0.336  -0.004   0.002
  0.003   0.005  -0.004  -0.341  -0.001
 -0.001  -0.003   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.208  -0.117   0.057
 -0.368   0.054  -0.030   0.017  -0.008
  0.208  -0.030   0.017  -0.010   0.005
 -0.117   0.017  -0.010   0.005  -0.003
  0.057  -0.008   0.005  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1393: real time      0.1394
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1121: real time      0.1122
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1189: real time      0.1189
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.86866     8.80546     0.91607     3.13756    -6.43783    -1.76508
  Hartree     7.57088     9.34047     8.03252     0.50926    -1.04490    -0.28651
  E(xc)      -5.59788    -5.44284    -5.55744     0.04595    -0.09429    -0.02585
  Local     -14.57674   -23.89767   -17.00839    -2.72128     5.58364     1.53093
  n-local    -4.64162    -5.02386    -4.74128    -0.11330     0.23248     0.06373
  augment     0.23083     0.21267     0.22608    -0.00540     0.01107     0.00303
  Kinetic    18.68944    13.83675    17.42351    -1.43828     2.95122     0.80907
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18400    -2.15927    -0.69919    -0.58549     1.20139     0.32933
  in kB      -0.29480    -3.45954    -1.12022    -0.93805     1.92484     0.52765
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.293      -3.442      -1.052      -0.933       1.960       0.537

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.409E+01 0.149E+02 -.839E+01   -.412E+01 -.150E+02 0.845E+01   0.797E+00 0.291E+01 -.164E+01   0.912E-05 0.392E-04 -.250E-04
   -.409E+01 -.149E+02 0.839E+01   0.412E+01 0.150E+02 -.845E+01   -.797E+00 -.291E+01 0.164E+01   0.294E-05 0.910E-05 -.146E-05
 -----------------------------------------------------------------------------------------------
   -.155E-04 -.559E-04 0.369E-04   0.000E+00 0.000E+00 0.000E+00   -.103E-05 -.381E-05 0.368E-05   0.121E-04 0.483E-04 -.264E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89542      4.61853      5.21459         0.768740      2.804252     -1.577300
      5.10458      5.38147      4.78541        -0.768744     -2.804263      1.577314
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000011      0.000014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439487 eV

  energy  without entropy=       -6.48439487  energy(sigma->0) =       -6.48439487
 d Force = 0.2052913E-05[-0.480E-03, 0.484E-03]  d Energy =-0.3108314E-06 0.236E-05
 d Force = 0.1006762E-04[ 0.259E-02,-0.257E-02]  d Ewald  = 0.1006971E-04-0.208E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1556: real time      0.1557


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484395  see above
  kinetic energy EKIN   =         0.027252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.24 K)
  nose potential ES     =        -0.002951
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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      0.0722: real time      0.0722
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3310: real time      1.3327


--------------------------------------- Ionic step      120  -------------------------------------------




--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1194: real time      0.1195
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4241: real time      0.4243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2257673E-05  (-0.1212269E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.31626E-04    rms(broyden)= 0.31567E-04
  rms(prec ) = 0.11937E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286508
  -Hartree energ DENC   =       -24.94529317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97607455
  PAW double counting   =        15.51026850      -15.54609662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31589640
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439163 eV

  energy without entropy =       -6.48439163  energy(sigma->0) =       -6.48439163


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0667: real time      0.0668
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1209: real time      0.1209
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4200: real time      0.4202

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2064841E-05  (-0.6606175E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355563 magnetization 

 Broyden mixing:
  rms(total) = 0.27369E-04    rms(broyden)= 0.27365E-04
  rms(prec ) = 0.10341E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9170
  1.9170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286508
  -Hartree energ DENC   =       -24.94509068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97605396
  PAW double counting   =        15.51024441      -15.54607247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31608042
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439369 eV

  energy without entropy =       -6.48439369  energy(sigma->0) =       -6.48439369


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1232: real time      0.1232
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4208: real time      0.4209

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6050595E-05  (-0.4432377E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.19908E-04    rms(broyden)= 0.19907E-04
  rms(prec ) = 0.34680E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5617
  0.6950  4.4284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286508
  -Hartree energ DENC   =       -24.94393003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594018
  PAW double counting   =        15.51029744      -15.54612439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713445
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439974 eV

  energy without entropy =       -6.48439974  energy(sigma->0) =       -6.48439974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0555
    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      0.1652: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3340806E-06  (-0.6533369E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286508
  -Hartree energ DENC   =       -24.94388966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594185
  PAW double counting   =        15.51041032      -15.54623758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717585
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439941 eV

  energy without entropy =       -6.48439941  energy(sigma->0) =       -6.48439941


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4098     alpha+bet : -0.0552

 val. band max:       -9.6585879262   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2058536431   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4527342830
 Fermi energy:        -9.5845722624

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2059      0.00000
      3      -0.1777      0.00000
      4       0.8896      0.00000
      5       0.8922      0.00000
      6       1.3291      0.00000
      7       1.3483      0.00000
      8       1.4070      0.00000
      9       1.7590      0.00000
     10       2.2398      0.00000
     11       2.2582      0.00000
     12       2.6574      0.00000
     13       2.6768      0.00000
     14       2.7097      0.00000
     15       2.8189      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
 -2.340  -4.032  -0.005   0.003  -0.001
 -4.032  -6.860  -0.009   0.005  -0.002
 -0.005  -0.009  -0.336  -0.004   0.002
  0.003   0.005  -0.004  -0.341  -0.001
 -0.001  -0.002   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.206  -0.121   0.057
 -0.368   0.054  -0.030   0.018  -0.008
  0.206  -0.030   0.017  -0.010   0.005
 -0.121   0.018  -0.010   0.006  -0.003
  0.057  -0.008   0.005  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1363
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1111: real time      0.1112
    FORHAR:  cpu time      0.0161: 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      -1.88563     8.57676     1.16173     3.07578    -6.58460    -1.80554
  Hartree     7.56812     9.30261     8.07331     0.49923    -1.06873    -0.29308
  E(xc)      -5.59805    -5.44610    -5.55379     0.04505    -0.09645    -0.02644
  Local     -14.56196   -23.69804   -17.22298    -2.66771     5.71097     1.56604
  n-local    -4.64104    -5.01569    -4.75010    -0.11106     0.23778     0.06520
  augment     0.23086     0.21307     0.22566    -0.00529     0.01132     0.00310
  Kinetic    18.69731    13.94088    17.31192    -1.40994     3.01849     0.82762
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18066    -2.11677    -0.74450    -0.57395     1.22879     0.33689
  in kB      -0.28945    -3.39143    -1.19283    -0.91957     1.96873     0.53975
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.288      -3.372      -1.126      -0.914       2.005       0.549

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.405E+01 0.148E+02 -.867E+01   -.408E+01 -.149E+02 0.873E+01   0.790E+00 0.288E+01 -.169E+01   -.111E-04 -.424E-04 0.197E-04
   -.405E+01 -.148E+02 0.867E+01   0.408E+01 0.149E+02 -.873E+01   -.790E+00 -.288E+01 0.169E+01   0.146E-04 0.554E-04 -.331E-04
 -----------------------------------------------------------------------------------------------
   -.550E-05 -.206E-04 0.175E-04   0.000E+00 0.000E+00 0.000E+00   -.220E-07 -.613E-06 0.198E-05   0.345E-05 0.130E-04 -.134E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89645      4.62233      5.22168         0.761206      2.776357     -1.629503
      5.10355      5.37767      4.77832        -0.761209     -2.776366      1.629510
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000008      0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439941 eV

  energy  without entropy=       -6.48439941  energy(sigma->0) =       -6.48439941
 d Force = 0.2292365E-05[-0.482E-03, 0.487E-03]  d Energy = 0.4543176E-05-0.225E-05
 d Force = 0.9694571E-05[ 0.260E-02,-0.259E-02]  d Ewald  = 0.9696617E-05-0.205E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1539: real time      0.1539


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484399  see above
  kinetic energy EKIN   =         0.027362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.52 K)
  nose potential ES     =        -0.003053
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0760: real time      0.0760
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      2.1707: real time      2.1728


--------------------------------------- Ionic step      121  -------------------------------------------




--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0748
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1225: real time      0.1226
    MIXING:  cpu time      0.1168: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time      0.4301: real time      0.4303

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2729908E-04  (-0.2166963E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355563 magnetization 

 Broyden mixing:
  rms(total) = 0.50071E-04    rms(broyden)= 0.50050E-04
  rms(prec ) = 0.13089E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285582
  -Hartree energ DENC   =       -24.94317840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595491
  PAW double counting   =        15.51147976      -15.54731075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31786021
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437244 eV

  energy without entropy =       -6.48437244  energy(sigma->0) =       -6.48437244


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    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      0.1157: real time      0.1157
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.3981: real time      0.3982

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6231013E-05  (-0.4124497E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.29993E-04    rms(broyden)= 0.29990E-04
  rms(prec ) = 0.10512E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2830
  1.2830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285582
  -Hartree energ DENC   =       -24.94313402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593245
  PAW double counting   =        15.51113859      -15.54696824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31788971
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437867 eV

  energy without entropy =       -6.48437867  energy(sigma->0) =       -6.48437867


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1158: real time      0.1159
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4155: real time      0.4157

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9895535E-05  (-0.7246147E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.19576E-04    rms(broyden)= 0.19576E-04
  rms(prec ) = 0.71609E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7652
  1.0209  4.5096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285582
  -Hartree energ DENC   =       -24.94342319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594890
  PAW double counting   =        15.51107659      -15.54690571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31762741
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438857 eV

  energy without entropy =       -6.48438857  energy(sigma->0) =       -6.48438857


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1191: real time      0.1191
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4105: real time      0.4106

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1189572E-04  (-0.3037182E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.66104E-05    rms(broyden)= 0.66102E-05
  rms(prec ) = 0.18886E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9477
  5.9854  1.0050  1.8528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285582
  -Hartree energ DENC   =       -24.94398010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598439
  PAW double counting   =        15.51088078      -15.54670917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711862
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440047 eV

  energy without entropy =       -6.48440047  energy(sigma->0) =       -6.48440047


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    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      0.1654: real time      0.1655

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7640288E-06  (-0.1150976E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285582
  -Hartree energ DENC   =       -24.94401695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598249
  PAW double counting   =        15.51081117      -15.54663986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708034
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440123 eV

  energy without entropy =       -6.48440123  energy(sigma->0) =       -6.48440123


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4234     alpha+bet : -0.0552

 val. band max:       -9.6585401686   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2072112493   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4513289193
 Fermi energy:        -9.5845069826

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2072      0.00000
      3      -0.1861      0.00000
      4       0.8892      0.00000
      5       0.9004      0.00000
      6       1.3172      0.00000
      7       1.3611      0.00000
      8       1.3683      0.00000
      9       1.7114      0.00000
     10       2.2217      0.00000
     11       2.2269      0.00000
     12       2.6338      0.00000
     13       2.6699      0.00000
     14       2.7181      0.00000
     15       2.8089      0.00000
     16       2.8541      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.003  -0.001
 -4.032  -6.860  -0.009   0.005  -0.002
 -0.004  -0.009  -0.336  -0.005   0.002
  0.003   0.005  -0.005  -0.341  -0.001
 -0.001  -0.002   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.204  -0.125   0.056
 -0.368   0.054  -0.030   0.018  -0.008
  0.204  -0.030   0.017  -0.010   0.005
 -0.125   0.018  -0.010   0.006  -0.003
  0.056  -0.008   0.005  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1434: real time      0.1434
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1210: real time      0.1210
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1197: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.90302     8.34265     1.41323     3.01253    -6.72305    -1.84374
  Hartree     7.56523     9.26379     8.11500     0.48897    -1.09120    -0.29928
  E(xc)      -5.59835    -5.44954    -5.55019     0.04412    -0.09847    -0.02700
  Local     -14.54678   -23.49360   -17.44258    -2.61285     5.83103     1.59917
  n-local    -4.64042    -5.00730    -4.75910    -0.10878     0.24278     0.06658
  augment     0.23089     0.21347     0.22524    -0.00518     0.01156     0.00317
  Kinetic    18.70518    14.04727    17.19757    -1.38095     3.08196     0.84513
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17753    -2.07349    -0.79109    -0.56213     1.25461     0.34402
  in kB      -0.28443    -3.32211    -1.26746    -0.90064     2.01011     0.55118
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.283      -3.302      -1.202      -0.895       2.047       0.561

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.401E+01 0.146E+02 -.895E+01   -.404E+01 -.147E+02 0.901E+01   0.781E+00 0.285E+01 -.174E+01   0.150E-05 0.710E-05 -.366E-05
   -.401E+01 -.146E+02 0.895E+01   0.404E+01 0.147E+02 -.901E+01   -.781E+00 -.285E+01 0.174E+01   -.358E-05 -.142E-04 0.688E-05
 -----------------------------------------------------------------------------------------------
   0.385E-05 0.877E-05 -.566E-05   0.000E+00 0.000E+00 0.000E+00   0.581E-06 0.779E-06 -.525E-06   -.209E-05 -.712E-05 0.323E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89751      4.62626      5.22872         0.753396      2.747426     -1.681220
      5.10249      5.37374      4.77128        -0.753393     -2.747423      1.681217
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440123 eV

  energy  without entropy=       -6.48440123  energy(sigma->0) =       -6.48440123
 d Force = 0.2401336E-05[-0.484E-03, 0.488E-03]  d Energy = 0.1821300E-05 0.580E-06
 d Force = 0.9258390E-05[ 0.261E-02,-0.259E-02]  d Ewald  = 0.9260383E-05-0.199E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1553


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484401  see above
  kinetic energy EKIN   =         0.027446
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.50 K)
  nose potential ES     =        -0.003131
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
    WAVPRE:  cpu time      0.0740: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.5733: real time      2.5755


--------------------------------------- Ionic step      122  -------------------------------------------




--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0746
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1168: real time      0.1168
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4295: real time      0.4295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2719475E-05  (-0.1732478E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355576 magnetization 

 Broyden mixing:
  rms(total) = 0.41638E-04    rms(broyden)= 0.41602E-04
  rms(prec ) = 0.71794E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284706
  -Hartree energ DENC   =       -24.94387597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594349
  PAW double counting   =        15.51029989      -15.54612665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717199
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439775 eV

  energy without entropy =       -6.48439775  energy(sigma->0) =       -6.48439775


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    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      0.1183: real time      0.1184
    MIXING:  cpu time      0.1218: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4038: real time      0.4040

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1705139E-05  (-0.5772280E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.14412E-04    rms(broyden)= 0.14404E-04
  rms(prec ) = 0.42126E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2121
  1.2121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284706
  -Hartree energ DENC   =       -24.94412653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598266
  PAW double counting   =        15.51079101      -15.54661907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31696100
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439945 eV

  energy without entropy =       -6.48439945  energy(sigma->0) =       -6.48439945


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1194: real time      0.1195
    MIXING:  cpu time      0.1226: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4214: real time      0.4215

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1645073E-05  (-0.7658159E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.99876E-05    rms(broyden)= 0.99867E-05
  rms(prec ) = 0.31816E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2979
  1.0828  3.5131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284706
  -Hartree energ DENC   =       -24.94413350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598505
  PAW double counting   =        15.51087088      -15.54669923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31695778
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440110 eV

  energy without entropy =       -6.48440110  energy(sigma->0) =       -6.48440110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    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      0.1170: real time      0.1171
    MIXING:  cpu time      0.1207: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4024: real time      0.4026

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3654190E-05  (-0.9782894E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.32836E-05    rms(broyden)= 0.32835E-05
  rms(prec ) = 0.48897E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5143
  5.2934  0.9582  1.2913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284706
  -Hartree energ DENC   =       -24.94407287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598157
  PAW double counting   =        15.51103072      -15.54685940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701825
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440475 eV

  energy without entropy =       -6.48440475  energy(sigma->0) =       -6.48440475


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1801: real time      0.1803

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4119707E-07  (-0.7549517E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284706
  -Hartree energ DENC   =       -24.94404078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597721
  PAW double counting   =        15.51099302      -15.54682158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704614
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440479 eV

  energy without entropy =       -6.48440479  energy(sigma->0) =       -6.48440479


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4022     alpha+bet : -0.0552

 val. band max:       -9.6585230682   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2066216881   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4519013801
 Fermi energy:        -9.5844302544

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2066      0.00000
      3      -0.1707      0.00000
      4       0.8927      0.00000
      5       0.9002      0.00000
      6       1.3423      0.00000
      7       1.3616      0.00000
      8       1.4112      0.00000
      9       1.7523      0.00000
     10       2.2533      0.00000
     11       2.2614      0.00000
     12       2.6499      0.00000
     13       2.6792      0.00000
     14       2.7204      0.00000
     15       2.8432      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
 -2.340  -4.032  -0.004   0.003  -0.001
 -4.032  -6.860  -0.009   0.006  -0.002
 -0.004  -0.009  -0.336  -0.005   0.002
  0.003   0.006  -0.005  -0.341  -0.001
 -0.001  -0.002   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.202  -0.129   0.055
 -0.368   0.054  -0.030   0.019  -0.008
  0.202  -0.030   0.016  -0.010   0.004
 -0.129   0.019  -0.010   0.007  -0.003
  0.055  -0.008   0.004  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1459: real time      0.1459
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1206: real time      0.1206
    FORHAR:  cpu time      0.0163: real time      0.0163
    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      -1.92079     8.10351     1.67012     2.94790    -6.85287    -1.87959
  Hartree     7.56228     9.22413     8.15758     0.47848    -1.11226    -0.30510
  E(xc)      -5.59860    -5.45300    -5.54645     0.04318    -0.10037    -0.02753
  Local     -14.53125   -23.28475   -17.66690    -2.55679     5.94362     1.63026
  n-local    -4.63978    -4.99873    -4.76829    -0.10644     0.24746     0.06787
  augment     0.23092     0.21388     0.22482    -0.00507     0.01178     0.00323
  Kinetic    18.71323    14.15598    17.08075    -1.35131     3.14146     0.86156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17426    -2.02924    -0.83862    -0.55006     1.27882     0.35071
  in kB      -0.27920    -3.25121    -1.34361    -0.88130     2.04890     0.56190
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.278      -3.229      -1.279      -0.875       2.086       0.572

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.397E+01 0.145E+02 -.922E+01   -.399E+01 -.146E+02 0.928E+01   0.773E+00 0.282E+01 -.180E+01   0.145E-05 0.632E-05 -.316E-05
   -.397E+01 -.145E+02 0.922E+01   0.399E+01 0.146E+02 -.928E+01   -.773E+00 -.282E+01 0.180E+01   -.208E-05 -.621E-05 0.431E-05
 -----------------------------------------------------------------------------------------------
   0.558E-06 -.122E-06 -.915E-06   0.000E+00 0.000E+00 0.000E+00   0.189E-06 -.109E-06 -.251E-06   -.637E-06 0.110E-06 0.115E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89861      4.63032      5.23570         0.745323      2.717574     -1.732482
      5.10139      5.36968      4.76430        -0.745323     -2.717574      1.732482
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440479 eV

  energy  without entropy=       -6.48440479  energy(sigma->0) =       -6.48440479
 d Force = 0.2329802E-05[-0.485E-03, 0.490E-03]  d Energy = 0.3562096E-05-0.123E-05
 d Force = 0.8761255E-05[ 0.262E-02,-0.260E-02]  d Ewald  = 0.8763182E-05-0.193E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1523: real time      0.1523


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484405  see above
  kinetic energy EKIN   =         0.027503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.16 K)
  nose potential ES     =        -0.003182
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460082 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0752: real time      0.0759
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      2.5926: real time      2.5955


--------------------------------------- Ionic step      123  -------------------------------------------




--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0756
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0498: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1193: real time      0.1193
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4286: real time      0.4287

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1585097E-05  (-0.1757316E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.18468E-04    rms(broyden)= 0.18394E-04
  rms(prec ) = 0.31568E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283885
  -Hartree energ DENC   =       -24.94427799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600474
  PAW double counting   =        15.51158095      -15.54740950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31682981
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440634 eV

  energy without entropy =       -6.48440634  energy(sigma->0) =       -6.48440634


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0561
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1826837E-06  (-0.3867439E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283885
  -Hartree energ DENC   =       -24.94410948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597934
  PAW double counting   =        15.51131265      -15.54714078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31697353
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440652 eV

  energy without entropy =       -6.48440652  energy(sigma->0) =       -6.48440652


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4094     alpha+bet : -0.0552

 val. band max:       -9.6584867640   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062524699   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522342941
 Fermi energy:        -9.5844643078

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1774      0.00000
      4       0.8894      0.00000
      5       0.8939      0.00000
      6       1.3302      0.00000
      7       1.3486      0.00000
      8       1.4077      0.00000
      9       1.7578      0.00000
     10       2.2406      0.00000
     11       2.2585      0.00000
     12       2.6555      0.00000
     13       2.6764      0.00000
     14       2.7110      0.00000
     15       2.8219      0.00000
     16       2.8524      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.003  -0.001
 -4.032  -6.860  -0.009   0.006  -0.002
 -0.004  -0.009  -0.337  -0.005   0.002
  0.003   0.006  -0.005  -0.341  -0.001
 -0.001  -0.002   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.200  -0.133   0.055
 -0.368   0.054  -0.029   0.019  -0.008
  0.200  -0.029   0.016  -0.011   0.004
 -0.133   0.019  -0.011   0.007  -0.003
  0.055  -0.008   0.004  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1449: real time      0.1450
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1106: real time      0.1107
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1179: real time      0.1180
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.93891     7.85977     1.93197     2.88201    -6.97380    -1.91301
  Hartree     7.55926     9.18371     8.20098     0.46778    -1.13189    -0.31052
  E(xc)      -5.59887    -5.45654    -5.54265     0.04221    -0.10214    -0.02802
  Local     -14.51542   -23.07189   -17.89554    -2.49964     6.04849     1.65924
  n-local    -4.63913    -4.98999    -4.77765    -0.10406     0.25183     0.06908
  augment     0.23095     0.21428     0.22439    -0.00496     0.01199     0.00329
  Kinetic    18.72142    14.26676    16.96167    -1.32110     3.19687     0.87688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17096    -1.98415    -0.88708    -0.53776     1.30136     0.35695
  in kB      -0.27390    -3.17896    -1.42126    -0.86159     2.08501     0.57189
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.272      -3.156      -1.358      -0.855       2.123       0.582

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.392E+01 0.143E+02 -.949E+01   -.395E+01 -.144E+02 0.956E+01   0.764E+00 0.279E+01 -.185E+01   0.251E-05 0.142E-04 -.967E-05
   -.392E+01 -.143E+02 0.949E+01   0.395E+01 0.144E+02 -.956E+01   -.764E+00 -.279E+01 0.185E+01   -.321E-05 -.321E-06 -.844E-06
 -----------------------------------------------------------------------------------------------
   -.423E-05 -.210E-04 0.141E-04   0.000E+00 0.000E+00 0.000E+00   -.407E-06 -.183E-05 0.108E-05   -.707E-06 0.139E-04 -.105E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89975      4.63450      5.24260         0.736991      2.686823     -1.783218
      5.10025      5.36550      4.75740        -0.736996     -2.686832      1.783223
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000009      0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440652 eV

  energy  without entropy=       -6.48440652  energy(sigma->0) =       -6.48440652
 d Force = 0.2125073E-05[-0.486E-03, 0.490E-03]  d Energy = 0.1726584E-05 0.398E-06
 d Force = 0.8206064E-05[ 0.262E-02,-0.261E-02]  d Ewald  = 0.8207915E-05-0.185E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1535: real time      0.1536


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484407  see above
  kinetic energy EKIN   =         0.027531
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.48 K)
  nose potential ES     =        -0.003206
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460082 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
    WAVPRE:  cpu time      0.0732: real time      0.0732
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3348: real time      1.3369


--------------------------------------- Ionic step      124  -------------------------------------------




--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0739
    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      0.1164: real time      0.1164
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4170: real time      0.4170

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8211058E-06  (-0.1464002E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.12026E-04    rms(broyden)= 0.11879E-04
  rms(prec ) = 0.36937E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283125
  -Hartree energ DENC   =       -24.94420595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598136
  PAW double counting   =        15.51174538      -15.54757338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31687225
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440716 eV

  energy without entropy =       -6.48440716  energy(sigma->0) =       -6.48440716


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1795: real time      0.1796

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3698093E-06  (-0.2910465E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283125
  -Hartree energ DENC   =       -24.94415909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597638
  PAW double counting   =        15.51170678      -15.54753482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31691446
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440753 eV

  energy without entropy =       -6.48440753  energy(sigma->0) =       -6.48440753


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4132     alpha+bet : -0.0552

 val. band max:       -9.6584572325   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061367965   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523204360
 Fermi energy:        -9.5844575193

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2061      0.00000
      3      -0.1811      0.00000
      4       0.8871      0.00000
      5       0.8903      0.00000
      6       1.3205      0.00000
      7       1.3451      0.00000
      8       1.4062      0.00000
      9       1.7587      0.00000
     10       2.2362      0.00000
     11       2.2570      0.00000
     12       2.6563      0.00000
     13       2.6750      0.00000
     14       2.7061      0.00000
     15       2.8117      0.00000
     16       2.8485      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.003  -0.001
 -4.032  -6.860  -0.009   0.006  -0.002
 -0.004  -0.009  -0.337  -0.005   0.002
  0.003   0.006  -0.005  -0.340  -0.001
 -0.001  -0.002   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.197  -0.136   0.054
 -0.368   0.054  -0.029   0.020  -0.008
  0.197  -0.029   0.015  -0.011   0.004
 -0.136   0.020  -0.011   0.007  -0.003
  0.054  -0.008   0.004  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1362
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1174: real time      0.1174
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.95735     7.61189     2.19829     2.81498    -7.08561    -1.94394
  Hartree     7.55620     9.14261     8.24512     0.45690    -1.15003    -0.31554
  E(xc)      -5.59913    -5.46014    -5.53878     0.04123    -0.10378    -0.02847
  Local     -14.49931   -22.85542   -18.12809    -2.44151     6.14547     1.68607
  n-local    -4.63847    -4.98111    -4.78719    -0.10164     0.25587     0.07020
  augment     0.23098     0.21469     0.22394    -0.00484     0.01219     0.00334
  Kinetic    18.72981    14.37945    16.84060    -1.29037     3.24812     0.89106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16753    -1.93829    -0.93635    -0.52525     1.32223     0.36272
  in kB      -0.26842    -3.10549    -1.50020    -0.84154     2.11844     0.58114
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.267      -3.081      -1.438      -0.835       2.157       0.592

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 0.141E+02 -.976E+01   -.390E+01 -.142E+02 0.982E+01   0.756E+00 0.275E+01 -.190E+01   -.185E-06 -.281E-06 0.107E-05
   -.388E+01 -.141E+02 0.976E+01   0.390E+01 0.142E+02 -.982E+01   -.756E+00 -.275E+01 0.190E+01   -.337E-05 -.218E-05 0.435E-05
 -----------------------------------------------------------------------------------------------
   0.501E-05 0.265E-05 -.488E-05   0.000E+00 0.000E+00 0.000E+00   0.254E-05 0.180E-05 -.128E-05   -.355E-05 -.246E-05 0.542E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90091      4.63880      5.24943         0.728434      2.655219     -1.833434
      5.09909      5.36120      4.75057        -0.728430     -2.655217      1.833433
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000002     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440753 eV

  energy  without entropy=       -6.48440753  energy(sigma->0) =       -6.48440753
 d Force = 0.1737463E-05[-0.487E-03, 0.490E-03]  d Energy = 0.1008231E-05 0.729E-06
 d Force = 0.7596508E-05[ 0.262E-02,-0.261E-02]  d Ewald  = 0.7598267E-05-0.176E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1531: real time      0.1533


--------------------------------------------------------------------------------------------------------


           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  =        -6.484408  see above
  kinetic energy EKIN   =         0.027529
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.45 K)
  nose potential ES     =        -0.003202
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0739: real time      0.0739
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3292: real time      1.3311


--------------------------------------- Ionic step      125  -------------------------------------------




--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0743
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0424: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1219: real time      0.1220
    MIXING:  cpu time      0.1169: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time      0.4210: real time      0.4212

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1987441E-05  (-0.1485661E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.10254E-04    rms(broyden)= 0.10102E-04
  rms(prec ) = 0.24685E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282431
  -Hartree energ DENC   =       -24.94416114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597762
  PAW double counting   =        15.51233243      -15.54816162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31690718
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440914 eV

  energy without entropy =       -6.48440914  energy(sigma->0) =       -6.48440914


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0559
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0572: real time      0.0572
       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) :-0.6571898E-07  (-0.5351772E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282431
  -Hartree energ DENC   =       -24.94414430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597764
  PAW double counting   =        15.51236232      -15.54819123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31692438
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440921 eV

  energy without entropy =       -6.48440921  energy(sigma->0) =       -6.48440921


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4047     alpha+bet : -0.0552

 val. band max:       -9.6584621913   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064441915   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520179997
 Fermi energy:        -9.5844209863

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1733      0.00000
      4       0.8915      0.00000
      5       0.8982      0.00000
      6       1.3371      0.00000
      7       1.3516      0.00000
      8       1.4096      0.00000
      9       1.7593      0.00000
     10       2.2486      0.00000
     11       2.2629      0.00000
     12       2.6563      0.00000
     13       2.6805      0.00000
     14       2.7186      0.00000
     15       2.8291      0.00000
     16       2.8555      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.003  -0.001
 -4.032  -6.860  -0.009   0.006  -0.002
 -0.004  -0.009  -0.337  -0.005   0.002
  0.003   0.006  -0.005  -0.340  -0.001
 -0.001  -0.002   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.195  -0.140   0.054
 -0.368   0.054  -0.028   0.020  -0.008
  0.195  -0.028   0.015  -0.011   0.004
 -0.140   0.020  -0.011   0.008  -0.003
  0.054  -0.008   0.004  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1193: real time      0.1193
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.97607     7.36030     2.46859     2.74693    -7.18809    -1.97233
  Hartree     7.55310     9.10090     8.28994     0.44586    -1.16667    -0.32015
  E(xc)      -5.59941    -5.46380    -5.53486     0.04023    -0.10529    -0.02889
  Local     -14.48297   -22.63573   -18.36412    -2.38249     6.23435     1.71069
  n-local    -4.63780    -4.97210    -4.79687    -0.09918     0.25957     0.07123
  augment     0.23101     0.21511     0.22348    -0.00472     0.01237     0.00339
  Kinetic    18.73832    14.49383    16.71772    -1.25918     3.29512     0.90408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16408    -1.89175    -0.98637    -0.51255     1.34138     0.36803
  in kB      -0.26288    -3.03091    -1.58034    -0.82120     2.14913     0.58964
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.261      -3.005      -1.520      -0.814       2.189       0.600

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.383E+01 0.140E+02 -.100E+02   -.386E+01 -.141E+02 0.101E+02   0.746E+00 0.272E+01 -.195E+01   0.344E-05 0.236E-05 -.775E-05
   -.383E+01 -.140E+02 0.100E+02   0.386E+01 0.141E+02 -.101E+02   -.746E+00 -.272E+01 0.195E+01   -.122E-05 -.133E-04 0.113E-04
 -----------------------------------------------------------------------------------------------
   -.102E-05 0.132E-04 -.742E-05   0.000E+00 0.000E+00 0.000E+00   -.128E-05 0.606E-06 -.410E-06   0.222E-05 -.109E-04 0.356E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90211      4.64321      5.25617         0.719621      2.622736     -1.883068
      5.09789      5.35679      4.74383        -0.719621     -2.622733      1.883063
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003     -0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440921 eV

  energy  without entropy=       -6.48440921  energy(sigma->0) =       -6.48440921
 d Force = 0.8426465E-06[-0.488E-03, 0.489E-03]  d Energy = 0.1683350E-05-0.841E-06
 d Force = 0.6936832E-05[ 0.262E-02,-0.261E-02]  d Ewald  = 0.6938493E-05-0.166E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1546: real time      0.1546


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484409  see above
  kinetic energy EKIN   =         0.027496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.08 K)
  nose potential ES     =        -0.003171
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460082 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      0.0775: real time      0.0776
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3409: real time      1.3428


--------------------------------------- Ionic step      126  -------------------------------------------




--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0432: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1375: real time      0.1375
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4435: real time      0.4436

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1446581E-05  (-0.1579600E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.67746E-05    rms(broyden)= 0.65608E-05
  rms(prec ) = 0.14149E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281808
  -Hartree energ DENC   =       -24.94396130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597225
  PAW double counting   =        15.51315405      -15.54898226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709495
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440770 eV

  energy without entropy =       -6.48440770  energy(sigma->0) =       -6.48440770


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0670: 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      0.1670

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3197145E-06  (-0.1955353E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281808
  -Hartree energ DENC   =       -24.94395853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597098
  PAW double counting   =        15.51315534      -15.54898367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709665
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440802 eV

  energy without entropy =       -6.48440802  energy(sigma->0) =       -6.48440802


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4151     alpha+bet : -0.0552

 val. band max:       -9.6585483235   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2077220445   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4508262790
 Fermi energy:        -9.5844598500

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2077      0.00000
      3      -0.1792      0.00000
      4       0.8924      0.00000
      5       0.9071      0.00000
      6       1.3234      0.00000
      7       1.3725      0.00000
      8       1.3750      0.00000
      9       1.7138      0.00000
     10       2.2357      0.00000
     11       2.2395      0.00000
     12       2.6333      0.00000
     13       2.6758      0.00000
     14       2.7302      0.00000
     15       2.8165      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
 -2.340  -4.032  -0.004   0.003  -0.001
 -4.032  -6.860  -0.008   0.006  -0.002
 -0.004  -0.008  -0.337  -0.005   0.002
  0.003   0.006  -0.005  -0.340  -0.001
 -0.001  -0.002   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.192  -0.144   0.053
 -0.368   0.054  -0.028   0.021  -0.008
  0.192  -0.028   0.015  -0.011   0.004
 -0.144   0.021  -0.011   0.008  -0.003
  0.053  -0.008   0.004  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1489: real time      0.1490
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1122: real time      0.1123
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1218: real time      0.1218
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.99504     7.10550     2.74235     2.67800    -7.28106    -1.99812
  Hartree     7.54998     9.05869     8.33534     0.43467    -1.18176    -0.32434
  E(xc)      -5.59967    -5.46749    -5.53087     0.03922    -0.10664    -0.02926
  Local     -14.46643   -22.41327   -18.60320    -2.32271     6.31500     1.73307
  n-local    -4.63713    -4.96297    -4.80668    -0.09669     0.26293     0.07216
  augment     0.23103     0.21553     0.22299    -0.00460     0.01253     0.00344
  Kinetic    18.74700    14.60970    16.59332    -1.22759     3.33776     0.91590
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16051    -1.84457    -1.03699    -0.49970     1.35876     0.37285
  in kB      -0.25717    -2.95532    -1.66145    -0.80060     2.17697     0.59737
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.255      -2.928      -1.603      -0.793       2.217       0.608

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.378E+01 0.138E+02 -.103E+02   -.381E+01 -.139E+02 0.104E+02   0.737E+00 0.269E+01 -.200E+01   -.269E-05 -.883E-06 0.107E-05
   -.378E+01 -.138E+02 0.103E+02   0.381E+01 0.139E+02 -.104E+02   -.737E+00 -.269E+01 0.200E+01   0.343E-05 0.181E-04 -.912E-05
 -----------------------------------------------------------------------------------------------
   -.341E-05 -.199E-04 0.128E-04   0.000E+00 0.000E+00 0.000E+00   -.108E-06 -.170E-05 0.727E-06   0.745E-06 0.172E-04 -.806E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90334      4.64774      5.26282         0.710589      2.589443     -1.932024
      5.09666      5.35226      4.73718        -0.710592     -2.589447      1.932029
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000004      0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440802 eV

  energy  without entropy=       -6.48440802  energy(sigma->0) =       -6.48440802
 d Force =-0.1424601E-06[-0.488E-03, 0.487E-03]  d Energy =-0.1192586E-05 0.105E-05
 d Force = 0.6231892E-05[ 0.262E-02,-0.260E-02]  d Ewald  = 0.6233440E-05-0.155E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1555


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484408  see above
  kinetic energy EKIN   =         0.027434
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.36 K)
  nose potential ES     =        -0.003113
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0005: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
    WAVPRE:  cpu time      0.0724: real time      0.0726
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3627: real time      1.3652


--------------------------------------- Ionic step      127  -------------------------------------------




--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0742
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1253: real time      0.1253
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4354: real time      0.4355

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4618868E-05  (-0.1706387E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.15840E-04    rms(broyden)= 0.15745E-04
  rms(prec ) = 0.39422E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281259
  -Hartree energ DENC   =       -24.94379101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597151
  PAW double counting   =        15.51411973      -15.54994862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725371
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440308 eV

  energy without entropy =       -6.48440308  energy(sigma->0) =       -6.48440308


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1174: real time      0.1174
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4031: real time      0.4032

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1002833E-05  (-0.2321991E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.10357E-04    rms(broyden)= 0.10346E-04
  rms(prec ) = 0.31855E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7003
  0.7003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281259
  -Hartree energ DENC   =       -24.94391301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598631
  PAW double counting   =        15.51422789      -15.55005717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714711
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440408 eV

  energy without entropy =       -6.48440408  energy(sigma->0) =       -6.48440408


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1796: real time      0.1796

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7494650E-06  (-0.1606324E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281259
  -Hartree energ DENC   =       -24.94389394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598049
  PAW double counting   =        15.51414890      -15.54997799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716130
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440483 eV

  energy without entropy =       -6.48440483  energy(sigma->0) =       -6.48440483


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4285     alpha+bet : -0.0552

 val. band max:       -9.6585806522   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2077577122   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4508229400
 Fermi energy:        -9.5845646941

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2078      0.00000
      3      -0.1895      0.00000
      4       0.8895      0.00000
      5       0.9054      0.00000
      6       1.3130      0.00000
      7       1.3492      0.00000
      8       1.3689      0.00000
      9       1.6953      0.00000
     10       2.2087      0.00000
     11       2.2134      0.00000
     12       2.6265      0.00000
     13       2.6679      0.00000
     14       2.7222      0.00000
     15       2.8051      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
 -2.340  -4.032  -0.004   0.003  -0.001
 -4.032  -6.860  -0.008   0.006  -0.002
 -0.004  -0.008  -0.337  -0.005   0.002
  0.003   0.006  -0.005  -0.340  -0.001
 -0.001  -0.002   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.190  -0.147   0.052
 -0.368   0.054  -0.028   0.022  -0.008
  0.190  -0.028   0.014  -0.011   0.004
 -0.147   0.022  -0.011   0.009  -0.003
  0.052  -0.008   0.004  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1416: real time      0.1416
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1110: real time      0.1111
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1191: real time      0.1191
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.01422     6.84797     3.01907     2.60830    -7.36439    -2.02128
  Hartree     7.54681     9.01601     8.38123     0.42336    -1.19529    -0.32809
  E(xc)      -5.59996    -5.47124    -5.52686     0.03820    -0.10786    -0.02960
  Local     -14.44969   -22.18839   -18.84485    -2.26227     6.38728     1.75315
  n-local    -4.63644    -4.95375    -4.81659    -0.09418     0.26594     0.07299
  augment     0.23106     0.21595     0.22249    -0.00448     0.01267     0.00348
  Kinetic    18.75574    14.72681    16.46754    -1.19564     3.37597     0.92652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15696    -1.79691    -1.08822    -0.48670     1.37431     0.37717
  in kB      -0.25148    -2.87896    -1.74352    -0.77977     2.20188     0.60429
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.249      -2.850      -1.686      -0.772       2.242       0.615

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.373E+01 0.136E+02 -.105E+02   -.376E+01 -.137E+02 0.106E+02   0.727E+00 0.265E+01 -.205E+01   0.109E-05 0.521E-05 -.158E-05
   -.373E+01 -.136E+02 0.105E+02   0.376E+01 0.137E+02 -.106E+02   -.727E+00 -.265E+01 0.205E+01   -.959E-06 -.754E-05 0.456E-05
 -----------------------------------------------------------------------------------------------
   0.838E-06 0.546E-05 -.533E-05   0.000E+00 0.000E+00 0.000E+00   -.222E-06 -.483E-07 -.279E-06   0.135E-06 -.232E-05 0.298E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90460      4.65238      5.26937         0.701344      2.555373     -1.980228
      5.09540      5.34762      4.73063        -0.701343     -2.555370      1.980225
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440483 eV

  energy  without entropy=       -6.48440483  energy(sigma->0) =       -6.48440483
 d Force =-0.4192017E-06[-0.486E-03, 0.485E-03]  d Energy =-0.3186285E-05 0.277E-05
 d Force = 0.5487125E-05[ 0.261E-02,-0.260E-02]  d Ewald  = 0.5488554E-05-0.143E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1547: real time      0.1548


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484405  see above
  kinetic energy EKIN   =         0.027344
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.31 K)
  nose potential ES     =        -0.003028
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 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      0.0764: real time      0.0765
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.7620: real time      1.7639


--------------------------------------- Ionic step      128  -------------------------------------------




--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0736: real time      0.0737
    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      0.1216: real time      0.1216
    MIXING:  cpu time      0.1190: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4304: real time      0.4305

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1698177E-05  (-0.1735558E-05)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0355574 magnetization 

 Broyden mixing:
  rms(total) = 0.36674E-04    rms(broyden)= 0.36638E-04
  rms(prec ) = 0.53952E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280788
  -Hartree energ DENC   =       -24.94365003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97592215
  PAW double counting   =        15.51425474      -15.55008200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31734495
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440578 eV

  energy without entropy =       -6.48440578  energy(sigma->0) =       -6.48440578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1785: real time      0.1786

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7605035E-06  (-0.2671897E-07)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0355574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280788
  -Hartree energ DENC   =       -24.94389836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595906
  PAW double counting   =        15.51465530      -15.55048375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713310
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440654 eV

  energy without entropy =       -6.48440654  energy(sigma->0) =       -6.48440654


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0598
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4192     alpha+bet : -0.0552

 val. band max:       -9.6585665494   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2050468211   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4535197283
 Fermi energy:        -9.5845882003

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2050      0.00000
      3      -0.1850      0.00000
      4       0.8846      0.00000
      5       0.8867      0.00000
      6       1.3088      0.00000
      7       1.3546      0.00000
      8       1.3974      0.00000
      9       1.7583      0.00000
     10       2.2149      0.00000
     11       2.2443      0.00000
     12       2.6556      0.00000
     13       2.6726      0.00000
     14       2.6945      0.00000
     15       2.8023      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
 -2.340  -4.032  -0.004   0.003  -0.001
 -4.032  -6.860  -0.008   0.007  -0.002
 -0.004  -0.008  -0.337  -0.005   0.002
  0.003   0.007  -0.005  -0.340  -0.001
 -0.001  -0.002   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.187  -0.151   0.051
 -0.368   0.054  -0.027   0.022  -0.008
  0.187  -0.027   0.014  -0.011   0.004
 -0.151   0.022  -0.011   0.009  -0.003
  0.051  -0.008   0.004  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1413: real time      0.1413
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1101: real time      0.1101
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1183: real time      0.1184
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.03359     6.58817     3.29823     2.53798    -7.43797    -2.04177
  Hartree     7.54360     8.97293     8.42751     0.41195    -1.20723    -0.33142
  E(xc)      -5.60022    -5.47500    -5.52278     0.03717    -0.10895    -0.02990
  Local     -14.43277   -21.96151   -19.08862    -2.20127     6.45110     1.77093
  n-local    -4.63575    -4.94444    -4.82659    -0.09164     0.26860     0.07373
  augment     0.23109     0.21638     0.22200    -0.00436     0.01279     0.00351
  Kinetic    18.76456    14.84496    16.34061    -1.16339     3.40967     0.93591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15334    -1.74878    -1.13989    -0.47356     1.38802     0.38099
  in kB      -0.24568    -2.80186    -1.82631    -0.75873     2.22385     0.61041
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.243      -2.772      -1.771      -0.751       2.265       0.621

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.368E+01 0.134E+02 -.108E+02   -.371E+01 -.135E+02 0.109E+02   0.718E+00 0.261E+01 -.210E+01   -.152E-05 -.656E-05 0.641E-05
   -.368E+01 -.134E+02 0.108E+02   0.371E+01 0.135E+02 -.109E+02   -.718E+00 -.261E+01 0.210E+01   0.626E-05 0.268E-04 -.265E-04
 -----------------------------------------------------------------------------------------------
   -.904E-05 -.320E-04 0.297E-04   0.000E+00 0.000E+00 0.000E+00   -.410E-07 -.125E-05 0.210E-05   0.474E-05 0.203E-04 -.201E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90589      4.65713      5.27583         0.691894      2.520554     -2.027657
      5.09411      5.34287      4.72417        -0.691898     -2.520567      2.027668
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000013      0.000012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440654 eV

  energy  without entropy=       -6.48440654  energy(sigma->0) =       -6.48440654
 d Force = 0.1469798E-06[-0.483E-03, 0.484E-03]  d Energy = 0.1709215E-05-0.156E-05
 d Force = 0.4708351E-05[ 0.260E-02,-0.259E-02]  d Ewald  = 0.4709655E-05-0.130E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1524: real time      0.1524


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484407  see above
  kinetic energy EKIN   =         0.027229
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.98 K)
  nose potential ES     =        -0.002919
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 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      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3476: real time      1.3494


--------------------------------------- Ionic step      129  -------------------------------------------




--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0738
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1262: real time      0.1262
    MIXING:  cpu time      0.1175: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time      0.4333: real time      0.4334

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6406944E-06  (-0.2094979E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355554 magnetization 

 Broyden mixing:
  rms(total) = 0.43474E-04    rms(broyden)= 0.43429E-04
  rms(prec ) = 0.72008E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280397
  -Hartree energ DENC   =       -24.94434838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601191
  PAW double counting   =        15.51593702      -15.55176710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31672897
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440514 eV

  energy without entropy =       -6.48440514  energy(sigma->0) =       -6.48440514


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1259: real time      0.1260
    MIXING:  cpu time      0.1179: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time      0.4069: real time      0.4071

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1324764E-05  (-0.1203482E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.12064E-04    rms(broyden)= 0.12054E-04
  rms(prec ) = 0.39055E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9672
  0.9672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280397
  -Hartree energ DENC   =       -24.94403022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596458
  PAW double counting   =        15.51545948      -15.55128810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31700260
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440646 eV

  energy without entropy =       -6.48440646  energy(sigma->0) =       -6.48440646


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0574: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1789: real time      0.1790

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9097639E-06  (-0.3410570E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280397
  -Hartree energ DENC   =       -24.94404917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596863
  PAW double counting   =        15.51553047      -15.55135911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31698860
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440737 eV

  energy without entropy =       -6.48440737  energy(sigma->0) =       -6.48440737


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0598
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4176     alpha+bet : -0.0552

 val. band max:       -9.6584942989   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2051537823   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4533405166
 Fermi energy:        -9.5844948860

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2052      0.00000
      3      -0.1844      0.00000
      4       0.8838      0.00000
      5       0.8864      0.00000
      6       1.3063      0.00000
      7       1.3532      0.00000
      8       1.4024      0.00000
      9       1.7611      0.00000
     10       2.2223      0.00000
     11       2.2509      0.00000
     12       2.6563      0.00000
     13       2.6744      0.00000
     14       2.6955      0.00000
     15       2.8006      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
 -2.340  -4.032  -0.004   0.003  -0.001
 -4.032  -6.860  -0.008   0.007  -0.002
 -0.004  -0.008  -0.338  -0.005   0.002
  0.003   0.007  -0.005  -0.340  -0.001
 -0.001  -0.002   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.185  -0.154   0.051
 -0.368   0.054  -0.027   0.023  -0.007
  0.185  -0.027   0.014  -0.011   0.004
 -0.154   0.023  -0.011   0.009  -0.003
  0.051  -0.007   0.004  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1469: real time      0.1469
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1185: real time      0.1185
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.05309     6.32657     3.57932     2.46716    -7.50174    -2.05959
  Hartree     7.54034     8.92953     8.47409     0.40045    -1.21757    -0.33431
  E(xc)      -5.60052    -5.47880    -5.51871     0.03613    -0.10988    -0.03016
  Local     -14.41572   -21.73304   -19.33405    -2.13984     6.50639     1.78637
  n-local    -4.63504    -4.93506    -4.83664    -0.08908     0.27090     0.07438
  augment     0.23112     0.21683     0.22152    -0.00424     0.01290     0.00354
  Kinetic    18.77336    14.96382    16.21277    -1.13092     3.43889     0.94407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14980    -1.70041    -1.19196    -0.46034     1.39989     0.38430
  in kB      -0.24001    -2.72436    -1.90974    -0.73755     2.24287     0.61572
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.238      -2.693      -1.856      -0.729       2.284       0.627

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.363E+01 0.132E+02 -.110E+02   -.366E+01 -.133E+02 0.111E+02   0.708E+00 0.258E+01 -.215E+01   -.118E-05 -.745E-05 0.690E-05
   -.363E+01 -.132E+02 0.110E+02   0.366E+01 0.133E+02 -.111E+02   -.708E+00 -.258E+01 0.215E+01   -.310E-05 -.623E-05 0.226E-05
 -----------------------------------------------------------------------------------------------
   0.430E-05 0.146E-04 -.119E-04   0.000E+00 0.000E+00 0.000E+00   0.584E-06 0.155E-05 -.110E-05   -.428E-05 -.137E-04 0.916E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90720      4.66197      5.28218         0.682229      2.484964     -2.074276
      5.09280      5.33803      4.71782        -0.682228     -2.484961      2.074272
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003     -0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440737 eV

  energy  without entropy=       -6.48440737  energy(sigma->0) =       -6.48440737
 d Force = 0.1162858E-05[-0.480E-03, 0.482E-03]  d Energy = 0.8333302E-06 0.330E-06
 d Force = 0.3901404E-05[ 0.258E-02,-0.258E-02]  d Ewald  = 0.3912339E-05-0.109E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484407  see above
  kinetic energy EKIN   =         0.027092
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.39 K)
  nose potential ES     =        -0.002788
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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=-0.992
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.7620: real time      1.7642


--------------------------------------- Ionic step      130  -------------------------------------------




--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0752
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1178: real time      0.1180
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4349: real time      0.4352

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.9167985E-07  (-0.1713055E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.17741E-04    rms(broyden)= 0.17670E-04
  rms(prec ) = 0.45399E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280090
  -Hartree energ DENC   =       -24.94431547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601597
  PAW double counting   =        15.51665621      -15.55248496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31676545
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440637 eV

  energy without entropy =       -6.48440637  energy(sigma->0) =       -6.48440637


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0427: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1248: real time      0.1248
    MIXING:  cpu time      0.1195: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4086: real time      0.4088

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1430810E-05  (-0.1947806E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.12290E-04    rms(broyden)= 0.12285E-04
  rms(prec ) = 0.35924E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1337
  1.1337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280090
  -Hartree energ DENC   =       -24.94419924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599831
  PAW double counting   =        15.51650581      -15.55233428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31686573
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440780 eV

  energy without entropy =       -6.48440780  energy(sigma->0) =       -6.48440780


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    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      0.1257: real time      0.1257
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4268: real time      0.4269

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1927326E-05  (-0.1291951E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.70890E-05    rms(broyden)= 0.70883E-05
  rms(prec ) = 0.22371E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8399
  1.0943  2.5856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280090
  -Hartree energ DENC   =       -24.94409587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598362
  PAW double counting   =        15.51638638      -15.55221493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31695625
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440973 eV

  energy without entropy =       -6.48440973  energy(sigma->0) =       -6.48440973


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1219: real time      0.1219
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4217: real time      0.4218

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1990820E-05  (-0.3466440E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.42492E-05    rms(broyden)= 0.42489E-05
  rms(prec ) = 0.75974E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6555
  4.9433  1.0221  2.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280090
  -Hartree energ DENC   =       -24.94399307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597038
  PAW double counting   =        15.51631680      -15.55214554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704761
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441172 eV

  energy without entropy =       -6.48441172  energy(sigma->0) =       -6.48441172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0552
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1636: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2656012E-06  (-0.5650307E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280090
  -Hartree energ DENC   =       -24.94399741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597269
  PAW double counting   =        15.51640207      -15.55223091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704575
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441199 eV

  energy without entropy =       -6.48441199  energy(sigma->0) =       -6.48441199


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0598
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4046     alpha+bet : -0.0552

 val. band max:       -9.6585228765   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2070054558   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515174207
 Fermi energy:        -9.5844552034

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2070      0.00000
      3      -0.1726      0.00000
      4       0.8917      0.00000
      5       0.9019      0.00000
      6       1.3426      0.00000
      7       1.3559      0.00000
      8       1.4096      0.00000
      9       1.7480      0.00000
     10       2.2493      0.00000
     11       2.2594      0.00000
     12       2.6477      0.00000
     13       2.6767      0.00000
     14       2.7214      0.00000
     15       2.8408      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
 -2.340  -4.032  -0.004   0.003  -0.001
 -4.032  -6.860  -0.008   0.007  -0.002
 -0.004  -0.008  -0.338  -0.005   0.002
  0.003   0.007  -0.005  -0.339  -0.001
 -0.001  -0.002   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.182  -0.158   0.050
 -0.368   0.054  -0.027   0.023  -0.007
  0.182  -0.027   0.013  -0.011   0.004
 -0.158   0.023  -0.011   0.010  -0.003
  0.050  -0.007   0.004  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1450: real time      0.1451
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1100: real time      0.1100
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1216: real time      0.1217
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.07270     6.06364     3.86186     2.39596    -7.55566    -2.07471
  Hartree     7.53710     8.88596     8.52094     0.38890    -1.22633    -0.33676
  E(xc)      -5.60081    -5.48263    -5.51461     0.03509    -0.11067    -0.03039
  Local     -14.39860   -21.50346   -19.58079    -2.07809     6.55317     1.79949
  n-local    -4.63434    -4.92564    -4.84677    -0.08651     0.27285     0.07492
  augment     0.23116     0.21729     0.22105    -0.00412     0.01300     0.00357
  Kinetic    18.78229    15.08336    16.08434    -1.09829     3.46364     0.95102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14616    -1.65174    -1.24422    -0.44707     1.40999     0.38713
  in kB      -0.23418    -2.64639    -1.99347    -0.71628     2.25905     0.62026
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.232      -2.614      -1.942      -0.707       2.300       0.631

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.358E+01 0.130E+02 -.113E+02   -.360E+01 -.131E+02 0.114E+02   0.697E+00 0.254E+01 -.220E+01   -.103E-06 -.473E-06 -.102E-05
   -.358E+01 -.130E+02 0.113E+02   0.360E+01 0.131E+02 -.114E+02   -.697E+00 -.254E+01 0.220E+01   0.425E-06 0.123E-05 -.941E-06
 -----------------------------------------------------------------------------------------------
   -.156E-06 0.117E-06 0.752E-06   0.000E+00 0.000E+00 0.000E+00   0.179E-07 -.120E-06 0.517E-06   0.322E-06 0.757E-06 -.196E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90854      4.66691      5.28842         0.672376      2.448686     -2.120130
      5.09146      5.33309      4.71158        -0.672376     -2.448685      2.120130
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441199 eV

  energy  without entropy=       -6.48441199  energy(sigma->0) =       -6.48441199
 d Force = 0.2138893E-05[-0.477E-03, 0.481E-03]  d Energy = 0.4613114E-05-0.247E-05
 d Force = 0.3072381E-05[ 0.257E-02,-0.256E-02]  d Ewald  = 0.3073417E-05-0.104E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1518: real time      0.1518


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484412  see above
  kinetic energy EKIN   =         0.026935
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.57 K)
  nose potential ES     =        -0.002635
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0718: real time      0.0718
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.5964: real time      2.5990


--------------------------------------- Ionic step      131  -------------------------------------------




--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1259: real time      0.1261
    MIXING:  cpu time      0.1166: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time      0.4413: real time      0.4416

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7432085E-06  (-0.2042953E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355581 magnetization 

 Broyden mixing:
  rms(total) = 0.37856E-04    rms(broyden)= 0.37822E-04
  rms(prec ) = 0.56754E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279867
  -Hartree energ DENC   =       -24.94360780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593274
  PAW double counting   =        15.51681541      -15.55264391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31739400
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441246 eV

  energy without entropy =       -6.48441246  energy(sigma->0) =       -6.48441246


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0550
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1637: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5842806E-06  (-0.1600028E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355581 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279867
  -Hartree energ DENC   =       -24.94394444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598160
  PAW double counting   =        15.51730892      -15.55313855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710568
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441305 eV

  energy without entropy =       -6.48441305  energy(sigma->0) =       -6.48441305


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4328     alpha+bet : -0.0552

 val. band max:       -9.6585528401   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059452311   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4526076090
 Fermi energy:        -9.5846497542

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2059      0.00000
      3      -0.1946      0.00000
      4       0.8829      0.00000
      5       0.8880      0.00000
      6       1.3120      0.00000
      7       1.3484      0.00000
      8       1.3587      0.00000
      9       1.7340      0.00000
     10       2.1940      0.00000
     11       2.2129      0.00000
     12       2.6490      0.00000
     13       2.6600      0.00000
     14       2.6942      0.00000
     15       2.8022      0.00000
     16       2.8321      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.004  -0.001
 -4.032  -6.860  -0.008   0.007  -0.002
 -0.004  -0.008  -0.338  -0.005   0.002
  0.004   0.007  -0.005  -0.339  -0.001
 -0.001  -0.002   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.179  -0.161   0.049
 -0.368   0.054  -0.026   0.024  -0.007
  0.179  -0.026   0.013  -0.011   0.004
 -0.161   0.024  -0.011   0.010  -0.003
  0.049  -0.007   0.004  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1402: real time      0.1403
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1107: real time      0.1107
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1199: real time      0.1200
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.09239     5.79981     4.14537     2.32450    -7.59973    -2.08714
  Hartree     7.53385     8.84223     8.56795     0.37730    -1.23348    -0.33878
  E(xc)      -5.60110    -5.48647    -5.51050     0.03405    -0.11132    -0.03057
  Local     -14.38142   -21.27309   -19.82837    -2.01612     6.59139     1.81026
  n-local    -4.63364    -4.91620    -4.85693    -0.08393     0.27444     0.07537
  augment     0.23120     0.21777     0.22059    -0.00399     0.01308     0.00359
  Kinetic    18.79127    15.20333    15.95548    -1.06553     3.48383     0.95671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14249    -1.60287    -1.29666    -0.43373     1.41821     0.38945
  in kB      -0.22829    -2.56809    -2.07748    -0.69491     2.27222     0.62397
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.226      -2.534      -2.028      -0.686       2.313       0.635

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 0.128E+02 -.115E+02   -.355E+01 -.129E+02 0.116E+02   0.687E+00 0.250E+01 -.225E+01   0.867E-06 0.761E-05 -.429E-05
   -.352E+01 -.128E+02 0.115E+02   0.355E+01 0.129E+02 -.116E+02   -.687E+00 -.250E+01 0.225E+01   -.802E-05 -.236E-04 0.214E-04
 -----------------------------------------------------------------------------------------------
   0.658E-05 0.212E-04 -.235E-04   0.000E+00 0.000E+00 0.000E+00   0.583E-06 0.885E-06 -.219E-05   -.715E-05 -.160E-04 0.171E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90991      4.67194      5.29455         0.662343      2.411733     -2.165209
      5.09009      5.32806      4.70545        -0.662343     -2.411727      2.165200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000006     -0.000009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441305 eV

  energy  without entropy=       -6.48441305  energy(sigma->0) =       -6.48441305
 d Force = 0.2728475E-05[-0.473E-03, 0.479E-03]  d Energy = 0.1061888E-05 0.167E-05
 d Force = 0.2227304E-05[ 0.255E-02,-0.255E-02]  d Ewald  = 0.2228199E-05-0.895E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1524: real time      0.1524


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484413  see above
  kinetic energy EKIN   =         0.026761
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.55 K)
  nose potential ES     =        -0.002465
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0737: real time      0.0737
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0089
     LOOP+:  cpu time      1.3429: real time      1.3450


--------------------------------------- Ionic step      132  -------------------------------------------




--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0732: real time      0.0732
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1236: real time      0.1236
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4387: real time      0.4388

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1622659E-05  (-0.2341111E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355559 magnetization 

 Broyden mixing:
  rms(total) = 0.43252E-04    rms(broyden)= 0.43206E-04
  rms(prec ) = 0.68835E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279730
  -Hartree energ DENC   =       -24.94389851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599805
  PAW double counting   =        15.51811504      -15.55394563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716352
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441084 eV

  energy without entropy =       -6.48441084  energy(sigma->0) =       -6.48441084


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1222: real time      0.1223
    MIXING:  cpu time      0.1216: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4226: real time      0.4228

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1333702E-05  (-0.8760169E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.11299E-04    rms(broyden)= 0.11289E-04
  rms(prec ) = 0.36773E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0336
  1.0336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279730
  -Hartree energ DENC   =       -24.94365301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595591
  PAW double counting   =        15.51767709      -15.55350625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31736965
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441218 eV

  energy without entropy =       -6.48441218  energy(sigma->0) =       -6.48441218


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1186: real time      0.1186
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4104: real time      0.4106

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1043281E-05  (-0.3493028E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.86527E-05    rms(broyden)= 0.86519E-05
  rms(prec ) = 0.31151E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7952
  1.0116  2.5787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279730
  -Hartree energ DENC   =       -24.94370938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595991
  PAW double counting   =        15.51771961      -15.55354872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31731836
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441322 eV

  energy without entropy =       -6.48441322  energy(sigma->0) =       -6.48441322


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1247: real time      0.1247
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4150: real time      0.4150

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3301860E-05  (-0.5672899E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.53138E-05    rms(broyden)= 0.53136E-05
  rms(prec ) = 0.10565E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9900
  3.6373  1.0816  1.2512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279730
  -Hartree energ DENC   =       -24.94396591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597834
  PAW double counting   =        15.51777884      -15.55360790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708361
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441652 eV

  energy without entropy =       -6.48441652  energy(sigma->0) =       -6.48441652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    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
    --------------------------------------------
      LOOP:  cpu time      0.1709: real time      0.1710

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2647252E-06  (-0.3903935E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279730
  -Hartree energ DENC   =       -24.94399641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597805
  PAW double counting   =        15.51769538      -15.55352434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705320
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441679 eV

  energy without entropy =       -6.48441679  energy(sigma->0) =       -6.48441679


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4184     alpha+bet : -0.0552

 val. band max:       -9.6585265983   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2073402678   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4511863305
 Fermi energy:        -9.5845163687

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2073      0.00000
      3      -0.1823      0.00000
      4       0.8894      0.00000
      5       0.9008      0.00000
      6       1.3333      0.00000
      7       1.3596      0.00000
      8       1.3707      0.00000
      9       1.7239      0.00000
     10       2.2276      0.00000
     11       2.2321      0.00000
     12       2.6383      0.00000
     13       2.6699      0.00000
     14       2.7164      0.00000
     15       2.8232      0.00000
     16       2.8502      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.004  -0.001
 -4.032  -6.860  -0.008   0.007  -0.002
 -0.004  -0.008  -0.338  -0.005   0.002
  0.004   0.007  -0.005  -0.339  -0.001
 -0.001  -0.002   0.002  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.176  -0.164   0.048
 -0.368   0.054  -0.026   0.024  -0.007
  0.176  -0.026   0.012  -0.012   0.003
 -0.164   0.024  -0.012   0.011  -0.003
  0.048  -0.007   0.003  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1434: real time      0.1434
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1103: real time      0.1103
    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      -2.11212     5.53553     4.42939     2.25290    -7.63398    -2.09687
  Hartree     7.53057     8.79841     8.61503     0.36568    -1.23904    -0.34036
  E(xc)      -5.60138    -5.49031    -5.50637     0.03300    -0.11182    -0.03071
  Local     -14.36418   -21.04230   -20.07638    -1.95402     6.62109     1.81871
  n-local    -4.63293    -4.90673    -4.86710    -0.08135     0.27567     0.07572
  augment     0.23124     0.21824     0.22013    -0.00387     0.01314     0.00361
  Kinetic    18.80022    15.32346    15.82634    -1.03270     3.49954     0.96118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13885    -1.55395    -1.34922    -0.42037     1.42461     0.39127
  in kB      -0.22246    -2.48971    -2.16169    -0.67351     2.28248     0.62688
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.220      -2.455      -2.114      -0.664       2.323       0.638

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.347E+01 0.126E+02 -.118E+02   -.349E+01 -.127E+02 0.118E+02   0.676E+00 0.246E+01 -.229E+01   0.212E-05 0.413E-05 -.506E-05
   -.347E+01 -.126E+02 0.118E+02   0.349E+01 0.127E+02 -.118E+02   -.676E+00 -.246E+01 0.229E+01   0.207E-06 -.332E-05 0.107E-05
 -----------------------------------------------------------------------------------------------
   -.212E-05 -.131E-05 0.443E-05   0.000E+00 0.000E+00 0.000E+00   -.544E-06 0.384E-06 0.740E-06   0.232E-05 0.816E-06 -.399E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91130      4.67706      5.30057         0.652104      2.374030     -2.209452
      5.08870      5.32294      4.69943        -0.652105     -2.374030      2.209453
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441679 eV

  energy  without entropy=       -6.48441679  energy(sigma->0) =       -6.48441679
 d Force = 0.2405244E-05[-0.471E-03, 0.476E-03]  d Energy = 0.3736628E-05-0.133E-05
 d Force = 0.1371847E-05[ 0.253E-02,-0.253E-02]  d Ewald  = 0.1372603E-05-0.756E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1540: real time      0.1541


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484417  see above
  kinetic energy EKIN   =         0.026573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.37 K)
  nose potential ES     =        -0.002280
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0728: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      2.5993: real time      2.6016


--------------------------------------- Ionic step      133  -------------------------------------------




--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    SETDIJ:  cpu time      0.0658: 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      0.1253: real time      0.1253
    MIXING:  cpu time      0.1173: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time      0.4334: real time      0.4337

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1067462E-06  (-0.2075348E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355579 magnetization 

 Broyden mixing:
  rms(total) = 0.41513E-04    rms(broyden)= 0.41486E-04
  rms(prec ) = 0.68626E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279678
  -Hartree energ DENC   =       -24.94417138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596676
  PAW double counting   =        15.51748396      -15.55331109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31686788
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441641 eV

  energy without entropy =       -6.48441641  energy(sigma->0) =       -6.48441641


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1639: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6098381E-06  (-0.8474223E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355579 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279678
  -Hartree energ DENC   =       -24.94439722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600452
  PAW double counting   =        15.51790884      -15.55373736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31667900
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441702 eV

  energy without entropy =       -6.48441702  energy(sigma->0) =       -6.48441702


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0598
 
 
 
 E-fermi :  -9.5842     XC(G=0):  -0.4011     alpha+bet : -0.0552

 val. band max:       -9.6583395022   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2090889187   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4492505835
 Fermi energy:        -9.5842146356

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6583      2.00000
      2      -0.2091      0.00000
      3      -0.1695      0.00000
      4       0.8954      0.00000
      5       0.9128      0.00000
      6       1.3303      0.00000
      7       1.3773      0.00000
      8       1.4069      0.00000
      9       1.7294      0.00000
     10       2.2584      0.00000
     11       2.2656      0.00000
     12       2.6327      0.00000
     13       2.6845      0.00000
     14       2.7422      0.00000
     15       2.8264      0.00000
     16       2.8698      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.004  -0.001
 -4.032  -6.860  -0.008   0.007  -0.002
 -0.004  -0.008  -0.338  -0.005   0.001
  0.004   0.007  -0.005  -0.339  -0.001
 -0.001  -0.002   0.001  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.174  -0.167   0.048
 -0.368   0.054  -0.025   0.024  -0.007
  0.174  -0.025   0.012  -0.012   0.003
 -0.167   0.024  -0.012   0.011  -0.003
  0.048  -0.007   0.003  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1396: real time      0.1396
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1104: real time      0.1104
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1191: real time      0.1191
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.13186     5.27120     4.71345     2.18127    -7.65845    -2.10394
  Hartree     7.52725     8.75455     8.66207     0.35405    -1.24301    -0.34150
  E(xc)      -5.60170    -5.49418    -5.50228     0.03195    -0.11217    -0.03081
  Local     -14.34690   -20.81143   -20.32437    -1.89189     6.64230     1.82483
  n-local    -4.63221    -4.89724    -4.87726    -0.07876     0.27656     0.07597
  augment     0.23127     0.21870     0.21965    -0.00375     0.01317     0.00361
  Kinetic    18.80910    15.44352    15.69712    -0.99987     3.51077     0.96442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13530    -1.50513    -1.40186    -0.40701     1.42917     0.39258
  in kB      -0.21678    -2.41149    -2.24603    -0.65211     2.28979     0.62898
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.214      -2.376      -2.200      -0.642       2.331       0.640

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.341E+01 0.124E+02 -.120E+02   -.344E+01 -.125E+02 0.121E+02   0.666E+00 0.242E+01 -.234E+01   0.836E-05 0.198E-04 -.252E-04
   -.341E+01 -.124E+02 0.120E+02   0.344E+01 0.125E+02 -.121E+02   -.666E+00 -.242E+01 0.234E+01   0.178E-05 -.781E-05 0.152E-04
 -----------------------------------------------------------------------------------------------
   -.927E-05 -.125E-04 0.112E-04   0.000E+00 0.000E+00 0.000E+00   -.226E-05 -.823E-06 0.116E-05   0.101E-04 0.120E-04 -.100E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91272      4.68226      5.30647         0.641698      2.335715     -2.252839
      5.08728      5.31774      4.69353        -0.641700     -2.335716      2.252841
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441702 eV

  energy  without entropy=       -6.48441702  energy(sigma->0) =       -6.48441702
 d Force = 0.1400486E-05[-0.469E-03, 0.471E-03]  d Energy = 0.2383667E-06 0.116E-05
 d Force = 0.5116231E-06[ 0.252E-02,-0.251E-02]  d Ewald  = 0.5122358E-06-0.613E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1526: real time      0.1527


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484417  see above
  kinetic energy EKIN   =         0.026373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.04 K)
  nose potential ES     =        -0.002084
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 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      0.0731: real time      0.0731
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3322: real time      1.3340


--------------------------------------- Ionic step      134  -------------------------------------------




--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0742
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1275: real time      0.1276
    MIXING:  cpu time      0.1190: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4290: real time      0.4292

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1028121E-05  (-0.1781586E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.22145E-04    rms(broyden)= 0.22071E-04
  rms(prec ) = 0.84673E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279713
  -Hartree energ DENC   =       -24.94495754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97604929
  PAW double counting   =        15.51802289      -15.55385158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31616201
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441539 eV

  energy without entropy =       -6.48441539  energy(sigma->0) =       -6.48441539


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0574: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1791: real time      0.1792

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9655051E-06  (-0.4988181E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279713
  -Hartree energ DENC   =       -24.94479656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97603252
  PAW double counting   =        15.51791029      -15.55373892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31630724
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441635 eV

  energy without entropy =       -6.48441635  energy(sigma->0) =       -6.48441635


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0596       2 -41.0596
 
 
 
 E-fermi :  -9.5841     XC(G=0):  -0.4022     alpha+bet : -0.0552

 val. band max:       -9.6581536188   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2102999458   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4478536730
 Fermi energy:        -9.5840570722

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6582      2.00000
      2      -0.2103      0.00000
      3      -0.1715      0.00000
      4       0.8935      0.00000
      5       0.9129      0.00000
      6       1.3263      0.00000
      7       1.3748      0.00000
      8       1.4077      0.00000
      9       1.7289      0.00000
     10       2.2593      0.00000
     11       2.2659      0.00000
     12       2.6284      0.00000
     13       2.6840      0.00000
     14       2.7433      0.00000
     15       2.8290      0.00000
     16       2.8652      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.004  -0.001
 -4.032  -6.860  -0.007   0.007  -0.002
 -0.004  -0.007  -0.339  -0.005   0.001
  0.004   0.007  -0.005  -0.339  -0.001
 -0.001  -0.002   0.001  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368   0.171  -0.171   0.047
 -0.368   0.054  -0.025   0.025  -0.007
  0.171  -0.025   0.012  -0.012   0.003
 -0.171   0.025  -0.012   0.012  -0.003
  0.047  -0.007   0.003  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1387: real time      0.1387
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1122: real time      0.1122
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1204: real time      0.1205
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.15158     5.00724     4.99714     2.10972    -7.67321    -2.10834
  Hartree     7.52394     8.71073     8.70904     0.34244    -1.24540    -0.34222
  E(xc)      -5.60202    -5.49805    -5.49819     0.03090    -0.11239    -0.03088
  Local     -14.32964   -20.58085   -20.57202    -1.82983     6.65508     1.82864
  n-local    -4.63147    -4.88776    -4.88740    -0.07618     0.27709     0.07613
  augment     0.23130     0.21915     0.21917    -0.00363     0.01320     0.00362
  Kinetic    18.81791    15.56340    15.56805    -0.96707     3.51753     0.96644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13182    -1.45639    -1.45447    -0.39365     1.43189     0.39339
  in kB      -0.21121    -2.33340    -2.33032    -0.63070     2.29414     0.63029
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.208      -2.296      -2.286      -0.621       2.335       0.641

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.336E+01 0.122E+02 -.122E+02   -.338E+01 -.123E+02 0.123E+02   0.655E+00 0.238E+01 -.238E+01   0.151E-04 0.423E-04 -.550E-04
   -.336E+01 -.122E+02 0.122E+02   0.338E+01 0.123E+02 -.123E+02   -.655E+00 -.238E+01 0.238E+01   -.405E-05 -.326E-04 0.459E-04
 -----------------------------------------------------------------------------------------------
   -.107E-04 -.741E-05 0.102E-04   0.000E+00 0.000E+00 0.000E+00   -.306E-05 -.291E-06 0.123E-05   0.110E-04 0.966E-05 -.909E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91415      4.68754      5.31225         0.631128      2.296807     -2.295312
      5.08585      5.31246      4.68775        -0.631130     -2.296805      2.295314
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000002      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441635 eV

  energy  without entropy=       -6.48441635  energy(sigma->0) =       -6.48441635
 d Force = 0.5381889E-06[-0.466E-03, 0.467E-03]  d Energy =-0.6724535E-06 0.121E-05
 d Force =-0.3479911E-06[ 0.250E-02,-0.250E-02]  d Ewald  =-0.3475146E-06-0.476E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1532: real time      0.1532


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484416  see above
  kinetic energy EKIN   =         0.026165
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.63 K)
  nose potential ES     =        -0.001878
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0767: real time      0.0767
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3491: real time      1.3509


--------------------------------------- Ionic step      135  -------------------------------------------




--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0752
    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
    CHARGE:  cpu time      0.1183: real time      0.1183
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4371: real time      0.4374

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.9831363E-05  (-0.2580381E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355582 magnetization 

 Broyden mixing:
  rms(total) = 0.60666E-04    rms(broyden)= 0.60640E-04
  rms(prec ) = 0.10136E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279833
  -Hartree energ DENC   =       -24.94300732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97585547
  PAW double counting   =        15.51718596      -15.55301236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31791207
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440555 eV

  energy without entropy =       -6.48440555  energy(sigma->0) =       -6.48440555


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0657: 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      0.1191: real time      0.1192
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4040: real time      0.4042

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3582726E-05  (-0.3658743E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355574 magnetization 

 Broyden mixing:
  rms(total) = 0.23099E-04    rms(broyden)= 0.23095E-04
  rms(prec ) = 0.56871E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3786
  1.3786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279833
  -Hartree energ DENC   =       -24.94350102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97592568
  PAW double counting   =        15.51790670      -15.55373503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31749022
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440914 eV

  energy without entropy =       -6.48440914  energy(sigma->0) =       -6.48440914


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1183: real time      0.1186
    MIXING:  cpu time      0.1186: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4161: real time      0.4165

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3595520E-05  (-0.2348120E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.12384E-04    rms(broyden)= 0.12383E-04
  rms(prec ) = 0.38972E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9154
  1.1524  2.6783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279833
  -Hartree energ DENC   =       -24.94374324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595626
  PAW double counting   =        15.51812253      -15.55395166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728139
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441273 eV

  energy without entropy =       -6.48441273  energy(sigma->0) =       -6.48441273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    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      0.1284: real time      0.1285
    MIXING:  cpu time      0.1184: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4109: real time      0.4111

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5701540E-05  (-0.1234254E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.10429E-04    rms(broyden)= 0.10429E-04
  rms(prec ) = 0.15772E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2397
  4.0178  0.9706  1.7306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279833
  -Hartree energ DENC   =       -24.94409570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599639
  PAW double counting   =        15.51830400      -15.55413366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31697423
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441843 eV

  energy without entropy =       -6.48441843  energy(sigma->0) =       -6.48441843


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    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
    --------------------------------------------
      LOOP:  cpu time      0.1785: real time      0.1786

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4209551E-06  (-0.6388809E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85279833
  -Hartree energ DENC   =       -24.94402161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598174
  PAW double counting   =        15.51810718      -15.55393621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703472
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441886 eV

  energy without entropy =       -6.48441886  energy(sigma->0) =       -6.48441886


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4190     alpha+bet : -0.0552

 val. band max:       -9.6585173577   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2067659436   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4517514141
 Fermi energy:        -9.5845598806

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2068      0.00000
      3      -0.1828      0.00000
      4       0.8887      0.00000
      5       0.8963      0.00000
      6       1.3389      0.00000
      7       1.3477      0.00000
      8       1.3744      0.00000
      9       1.7366      0.00000
     10       2.2202      0.00000
     11       2.2348      0.00000
     12       2.6450      0.00000
     13       2.6696      0.00000
     14       2.7096      0.00000
     15       2.8217      0.00000
     16       2.8413      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.004  -0.001
 -4.032  -6.860  -0.007   0.008  -0.002
 -0.004  -0.007  -0.339  -0.005   0.001
  0.004   0.008  -0.005  -0.338  -0.001
 -0.001  -0.002   0.001  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.168  -0.174   0.046
 -0.368   0.054  -0.025   0.025  -0.007
  0.168  -0.025   0.011  -0.012   0.003
 -0.174   0.025  -0.012   0.012  -0.003
  0.046  -0.007   0.003  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1423: real time      0.1423
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0163: 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      -2.17126     4.74400     5.28006     2.03835    -7.67837    -2.11011
  Hartree     7.52076     8.66718     8.75605     0.33086    -1.24625    -0.34250
  E(xc)      -5.60225    -5.50181    -5.49402     0.02985    -0.11247    -0.03090
  Local     -14.31253   -20.35110   -20.81921    -1.76794     6.65959     1.83018
  n-local    -4.63080    -4.87837    -4.89757    -0.07361     0.27728     0.07620
  augment     0.23134     0.21960     0.21868    -0.00350     0.01320     0.00363
  Kinetic    18.82709    15.68330    15.43958    -0.93435     3.51989     0.96725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12791    -1.40745    -1.50668    -0.38034     1.43288     0.39374
  in kB      -0.20493    -2.25498    -2.41397    -0.60936     2.29573     0.63083
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.202      -2.217      -2.371      -0.599       2.336       0.642

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 0.120E+02 -.124E+02   -.332E+01 -.121E+02 0.125E+02   0.644E+00 0.234E+01 -.242E+01   0.438E-05 0.878E-05 -.107E-04
   -.330E+01 -.120E+02 0.124E+02   0.332E+01 0.121E+02 -.125E+02   -.644E+00 -.234E+01 0.242E+01   -.607E-06 -.834E-05 0.560E-05
 -----------------------------------------------------------------------------------------------
   -.417E-05 -.243E-05 0.588E-05   0.000E+00 0.000E+00 0.000E+00   -.115E-05 0.692E-06 0.788E-06   0.377E-05 0.440E-06 -.511E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91561      4.69290      5.31791         0.620443      2.257475     -2.337028
      5.08439      5.30710      4.68209        -0.620444     -2.257476      2.337029
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441886 eV

  energy  without entropy=       -6.48441886  energy(sigma->0) =       -6.48441886
 d Force =-0.1202986E-06[-0.463E-03, 0.462E-03]  d Energy = 0.2503873E-05-0.262E-05
 d Force =-0.1201996E-05[ 0.247E-02,-0.248E-02]  d Ewald  =-0.1201658E-05-0.338E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1538: real time      0.1538


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484419  see above
  kinetic energy EKIN   =         0.025952
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.16 K)
  nose potential ES     =        -0.001667
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 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      0.0731: real time      0.0731
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      2.5878: real time      2.5905


--------------------------------------- Ionic step      136  -------------------------------------------




--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0746
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1189: real time      0.1189
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4384: real time      0.4385

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8864511E-05  (-0.4711578E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.42128E-04    rms(broyden)= 0.42104E-04
  rms(prec ) = 0.73503E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280038
  -Hartree energ DENC   =       -24.94421565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97605534
  PAW double counting   =        15.51872096      -15.55455235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31690467
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440957 eV

  energy without entropy =       -6.48440957  energy(sigma->0) =       -6.48440957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1241: real time      0.1242
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4120: real time      0.4121

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1506309E-05  (-0.3338593E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.20904E-04    rms(broyden)= 0.20902E-04
  rms(prec ) = 0.49815E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7713
  1.7713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280038
  -Hartree energ DENC   =       -24.94397765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601266
  PAW double counting   =        15.51825706      -15.55408712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710283
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441108 eV

  energy without entropy =       -6.48441108  energy(sigma->0) =       -6.48441108


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1188: real time      0.1189
    MIXING:  cpu time      0.1197: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4178: real time      0.4181

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2435450E-05  (-0.1174822E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.81931E-05    rms(broyden)= 0.81924E-05
  rms(prec ) = 0.32503E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9357
  1.2500  2.6213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280038
  -Hartree energ DENC   =       -24.94380224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597458
  PAW double counting   =        15.51789199      -15.55372091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724374
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441351 eV

  energy without entropy =       -6.48441351  energy(sigma->0) =       -6.48441351


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1275: real time      0.1275
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4253: real time      0.4255

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3999525E-05  (-0.8671883E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.96575E-05    rms(broyden)= 0.96572E-05
  rms(prec ) = 0.16370E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5848
  4.6839  1.0085  2.0619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280038
  -Hartree energ DENC   =       -24.94377265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594840
  PAW double counting   =        15.51766574      -15.55349415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725166
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441751 eV

  energy without entropy =       -6.48441751  energy(sigma->0) =       -6.48441751


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    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      0.1638: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5175685E-06  (-0.6929923E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280038
  -Hartree energ DENC   =       -24.94395956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597107
  PAW double counting   =        15.51785890      -15.55368804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708721
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441803 eV

  energy without entropy =       -6.48441803  energy(sigma->0) =       -6.48441803


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4230     alpha+bet : -0.0552

 val. band max:       -9.6585436056   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2069489931   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515946125
 Fermi energy:        -9.5845868963

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2069      0.00000
      3      -0.1873      0.00000
      4       0.8854      0.00000
      5       0.8949      0.00000
      6       1.3224      0.00000
      7       1.3466      0.00000
      8       1.3815      0.00000
      9       1.7349      0.00000
     10       2.2184      0.00000
     11       2.2303      0.00000
     12       2.6453      0.00000
     13       2.6645      0.00000
     14       2.7076      0.00000
     15       2.8166      0.00000
     16       2.8412      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.004  -0.001
 -4.032  -6.860  -0.007   0.008  -0.002
 -0.004  -0.007  -0.339  -0.005   0.001
  0.004   0.008  -0.005  -0.338  -0.001
 -0.001  -0.002   0.001  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.165  -0.177   0.045
 -0.368   0.054  -0.024   0.026  -0.007
  0.165  -0.024   0.011  -0.012   0.003
 -0.177   0.026  -0.012   0.012  -0.003
  0.045  -0.007   0.003  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1433: real time      0.1433
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1110: real time      0.1111
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.19087     4.48183     5.56184     1.96725    -7.67403    -2.10928
  Hartree     7.51752     8.62373     8.80278     0.31932    -1.24554    -0.34237
  E(xc)      -5.60252    -5.50560    -5.48992     0.02881    -0.11240    -0.03089
  Local     -14.29541   -20.12218   -21.06529    -1.70628     6.65584     1.82946
  n-local    -4.63010    -4.86899    -4.90768    -0.07104     0.27712     0.07616
  augment     0.23138     0.22004     0.21819    -0.00338     0.01320     0.00363
  Kinetic    18.83605    15.80251    15.31151    -0.90176     3.51791     0.96687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12422    -1.35891    -1.55882    -0.36708     1.43209     0.39358
  in kB      -0.19902    -2.17721    -2.49750    -0.58813     2.29446     0.63058
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.196      -2.138      -2.457      -0.577       2.334       0.641

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.324E+01 0.118E+02 -.127E+02   -.327E+01 -.119E+02 0.127E+02   0.632E+00 0.230E+01 -.247E+01   -.119E-05 0.383E-06 0.174E-05
   -.324E+01 -.118E+02 0.127E+02   0.327E+01 0.119E+02 -.127E+02   -.632E+00 -.230E+01 0.247E+01   -.720E-06 0.171E-05 -.116E-05
 -----------------------------------------------------------------------------------------------
   0.224E-05 -.304E-05 -.451E-07   0.000E+00 0.000E+00 0.000E+00   0.898E-06 -.944E-06 -.391E-06   -.191E-05 0.209E-05 0.582E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91709      4.69833      5.32345         0.609601      2.217545     -2.377811
      5.08291      5.30167      4.67655        -0.609599     -2.217547      2.377811
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000002      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441803 eV

  energy  without entropy=       -6.48441803  energy(sigma->0) =       -6.48441803
 d Force =-0.8091975E-06[-0.460E-03, 0.458E-03]  d Energy =-0.8266132E-06 0.174E-07
 d Force =-0.2045844E-05[ 0.245E-02,-0.246E-02]  d Ewald  =-0.2045642E-05-0.202E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1531: real time      0.1531


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484418  see above
  kinetic energy EKIN   =         0.025739
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.69 K)
  nose potential ES     =        -0.001455
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 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      0.0721: real time      0.0721
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      2.6000: real time      2.6022


--------------------------------------- Ionic step      137  -------------------------------------------




--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1282: real time      0.1283
    MIXING:  cpu time      0.1169: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time      0.4427: real time      0.4429

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1542280E-05  (-0.4907034E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.15055E-04    rms(broyden)= 0.14975E-04
  rms(prec ) = 0.32288E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280325
  -Hartree energ DENC   =       -24.94412897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597121
  PAW double counting   =        15.51715316      -15.55298184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31691921
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441597 eV

  energy without entropy =       -6.48441597  energy(sigma->0) =       -6.48441597


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    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      0.1642: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4196283E-06  (-0.2220956E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280325
  -Hartree energ DENC   =       -24.94421445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598674
  PAW double counting   =        15.51732652      -15.55315555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31684934
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441639 eV

  energy without entropy =       -6.48441639  energy(sigma->0) =       -6.48441639


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0598
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4090     alpha+bet : -0.0552

 val. band max:       -9.6584246709   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068143505   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4516103203
 Fermi energy:        -9.5844001256

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2068      0.00000
      3      -0.1775      0.00000
      4       0.8888      0.00000
      5       0.8985      0.00000
      6       1.3235      0.00000
      7       1.3500      0.00000
      8       1.4095      0.00000
      9       1.7548      0.00000
     10       2.2464      0.00000
     11       2.2601      0.00000
     12       2.6567      0.00000
     13       2.6754      0.00000
     14       2.7193      0.00000
     15       2.8253      0.00000
     16       2.8528      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.004  -0.001
 -4.032  -6.860  -0.007   0.008  -0.002
 -0.004  -0.007  -0.339  -0.005   0.001
  0.004   0.008  -0.005  -0.338  -0.001
 -0.001  -0.002   0.001  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.162  -0.180   0.045
 -0.368   0.054  -0.024   0.026  -0.007
  0.162  -0.024   0.010  -0.012   0.003
 -0.180   0.026  -0.012   0.013  -0.003
  0.045  -0.007   0.003  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1422: real time      0.1422
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1109: real time      0.1109
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1192: real time      0.1192
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.21038     4.22106     5.84213     1.89651    -7.66032    -2.10588
  Hartree     7.51425     8.58047     8.84921     0.30784    -1.24331    -0.34181
  E(xc)      -5.60282    -5.50941    -5.48587     0.02778    -0.11220    -0.03084
  Local     -14.27834   -19.89443   -21.31000    -1.64492     6.64393     1.82650
  n-local    -4.62939    -4.85963    -4.91771    -0.06849     0.27663     0.07604
  augment     0.23142     0.22047     0.21769    -0.00327     0.01318     0.00361
  Kinetic    18.84484    15.92100    15.18403    -0.86933     3.51160     0.96531
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12068    -1.31073    -1.61077    -0.35388     1.42950     0.39293
  in kB      -0.19335    -2.10002    -2.58073    -0.56698     2.29032     0.62954
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.190      -2.060      -2.542      -0.556       2.330       0.640

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.318E+01 0.116E+02 -.129E+02   -.321E+01 -.117E+02 0.130E+02   0.621E+00 0.226E+01 -.251E+01   0.414E-05 0.117E-04 -.138E-04
   -.318E+01 -.116E+02 0.129E+02   0.321E+01 0.117E+02 -.130E+02   -.621E+00 -.226E+01 0.251E+01   -.417E-05 -.181E-04 0.200E-04
 -----------------------------------------------------------------------------------------------
   0.382E-05 0.537E-05 -.360E-05   0.000E+00 0.000E+00 0.000E+00   0.139E-05 0.791E-06 -.900E-06   -.275E-07 -.640E-05 0.620E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91859      4.70383      5.32887         0.598619      2.177070     -2.417639
      5.08141      5.29617      4.67113        -0.598614     -2.177070      2.417641
 -----------------------------------------------------------------------------------
    total drift:                                0.000005     -0.000000      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441639 eV

  energy  without entropy=       -6.48441639  energy(sigma->0) =       -6.48441639
 d Force =-0.1461615E-05[-0.456E-03, 0.453E-03]  d Energy =-0.1640220E-05 0.179E-06
 d Force =-0.2875420E-05[ 0.243E-02,-0.244E-02]  d Ewald  =-0.2875346E-05-0.741E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1525: real time      0.1525


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484416  see above
  kinetic energy EKIN   =         0.025529
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.25 K)
  nose potential ES     =        -0.001245
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3450: real time      1.3469


--------------------------------------- Ionic step      138  -------------------------------------------




--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0743
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0428: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1242: real time      0.1243
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4264: real time      0.4265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2207736E-05  (-0.1577917E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.15857E-04    rms(broyden)= 0.15766E-04
  rms(prec ) = 0.60326E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280694
  -Hartree energ DENC   =       -24.94448023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599287
  PAW double counting   =        15.51648729      -15.55231571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31659134
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441376 eV

  energy without entropy =       -6.48441376  energy(sigma->0) =       -6.48441376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1640: real time      0.1641

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3578172E-06  (-0.3855366E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85280694
  -Hartree energ DENC   =       -24.94437923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598398
  PAW double counting   =        15.51643376      -15.55226202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31668398
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441412 eV

  energy without entropy =       -6.48441412  energy(sigma->0) =       -6.48441412


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0597       2 -41.0597
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.4097     alpha+bet : -0.0552

 val. band max:       -9.6583419877   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2073456508   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4509963369
 Fermi energy:        -9.5843395411

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6583      2.00000
      2      -0.2073      0.00000
      3      -0.1791      0.00000
      4       0.8874      0.00000
      5       0.8969      0.00000
      6       1.3222      0.00000
      7       1.3443      0.00000
      8       1.4091      0.00000
      9       1.7555      0.00000
     10       2.2489      0.00000
     11       2.2619      0.00000
     12       2.6564      0.00000
     13       2.6760      0.00000
     14       2.7190      0.00000
     15       2.8275      0.00000
     16       2.8491      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.004  -0.001
 -4.032  -6.860  -0.007   0.008  -0.002
 -0.003  -0.007  -0.339  -0.005   0.001
  0.004   0.008  -0.005  -0.338  -0.001
 -0.001  -0.002   0.001  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.159  -0.183   0.044
 -0.368   0.054  -0.023   0.027  -0.006
  0.159  -0.023   0.010  -0.012   0.003
 -0.183   0.027  -0.012   0.013  -0.003
  0.044  -0.006   0.003  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1418: real time      0.1418
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1114: real time      0.1114
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1194: real time      0.1194
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.22978     3.96198     6.12061     1.82621    -7.63736    -2.09993
  Hartree     7.51102     8.53749     8.89535     0.29643    -1.23958    -0.34085
  E(xc)      -5.60310    -5.51317    -5.48182     0.02675    -0.11187    -0.03076
  Local     -14.26138   -19.66816   -21.55315    -1.58395     6.62400     1.82133
  n-local    -4.62868    -4.85034    -4.92767    -0.06595     0.27580     0.07583
  augment     0.23146     0.22089     0.21720    -0.00315     0.01314     0.00360
  Kinetic    18.85360    16.03873    15.05738    -0.83710     3.50107     0.96258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11713    -1.26284    -1.66236    -0.34076     1.42520     0.39181
  in kB      -0.18766    -2.02329    -2.66339    -0.54596     2.28342     0.62776
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.185      -1.982      -2.626      -0.535       2.323       0.638

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.313E+01 0.114E+02 -.131E+02   -.315E+01 -.114E+02 0.132E+02   0.609E+00 0.222E+01 -.255E+01   0.224E-06 0.234E-05 -.461E-05
   -.313E+01 -.114E+02 0.131E+02   0.315E+01 0.114E+02 -.132E+02   -.609E+00 -.222E+01 0.255E+01   -.361E-05 -.102E-04 0.144E-04
 -----------------------------------------------------------------------------------------------
   0.394E-05 0.796E-05 -.102E-04   0.000E+00 0.000E+00 0.000E+00   0.609E-06 0.748E-07 -.105E-05   -.339E-05 -.787E-05 0.980E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92010      4.70940      5.33416         0.587493      2.136122     -2.456543
      5.07990      5.29060      4.66584        -0.587492     -2.136122      2.456541
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441412 eV

  energy  without entropy=       -6.48441412  energy(sigma->0) =       -6.48441412
 d Force =-0.1675899E-05[-0.453E-03, 0.449E-03]  d Energy =-0.2269547E-05 0.594E-06
 d Force =-0.3687113E-05[ 0.241E-02,-0.242E-02]  d Ewald  =-0.3687168E-05 0.545E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1535: real time      0.1536


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484414  see above
  kinetic energy EKIN   =         0.025325
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.89 K)
  nose potential ES     =        -0.001039
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0737: real time      0.0737
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3309: real time      1.3326


--------------------------------------- Ionic step      139  -------------------------------------------




--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0742
    SETDIJ:  cpu time      0.0659: 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      0.1180: real time      0.1180
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4224: real time      0.4231

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5315014E-06  (-0.1560466E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.13517E-04    rms(broyden)= 0.13428E-04
  rms(prec ) = 0.53158E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281142
  -Hartree energ DENC   =       -24.94441502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598919
  PAW double counting   =        15.51570586      -15.55153388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31665723
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441323 eV

  energy without entropy =       -6.48441323  energy(sigma->0) =       -6.48441323


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1798: real time      0.1799

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1136917E-06  (-0.5762502E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281142
  -Hartree energ DENC   =       -24.94437596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598842
  PAW double counting   =        15.51574451      -15.55157272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31669544
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441334 eV

  energy without entropy =       -6.48441334  energy(sigma->0) =       -6.48441334


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0597       2 -41.0597
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.4015     alpha+bet : -0.0552

 val. band max:       -9.6583477216   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2074842650   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4508634566
 Fermi energy:        -9.5842963078

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6583      2.00000
      2      -0.2075      0.00000
      3      -0.1713      0.00000
      4       0.8912      0.00000
      5       0.9004      0.00000
      6       1.3424      0.00000
      7       1.3533      0.00000
      8       1.4102      0.00000
      9       1.7584      0.00000
     10       2.2557      0.00000
     11       2.2672      0.00000
     12       2.6544      0.00000
     13       2.6797      0.00000
     14       2.7241      0.00000
     15       2.8413      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
 -2.340  -4.032  -0.003   0.004  -0.001
 -4.032  -6.860  -0.007   0.008  -0.002
 -0.003  -0.007  -0.339  -0.005   0.001
  0.004   0.008  -0.005  -0.338  -0.001
 -0.001  -0.002   0.001  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.156  -0.185   0.043
 -0.368   0.054  -0.023   0.027  -0.006
  0.156  -0.023   0.010  -0.011   0.003
 -0.185   0.027  -0.011   0.014  -0.003
  0.043  -0.006   0.003  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1353: real time      0.1353
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1113: real time      0.1113
    FORHAR:  cpu time      0.0160: 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      -2.24905     3.70485     6.39701     1.75642    -7.60530    -2.09148
  Hartree     7.50782     8.49486     8.94117     0.28510    -1.23438    -0.33947
  E(xc)      -5.60339    -5.51691    -5.47781     0.02572    -0.11139    -0.03063
  Local     -14.24456   -19.44362   -21.79450    -1.52341     6.59619     1.81400
  n-local    -4.62798    -4.84113    -4.93757    -0.06343     0.27464     0.07552
  augment     0.23149     0.22131     0.21671    -0.00302     0.01308     0.00359
  Kinetic    18.86235    16.15562    14.93171    -0.80511     3.48638     0.95871
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11356    -1.21527    -1.71354    -0.32773     1.41922     0.39024
  in kB      -0.18195    -1.94708    -2.74540    -0.52509     2.27384     0.62524
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.179      -1.905      -2.710      -0.514       2.313       0.636

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.307E+01 0.111E+02 -.133E+02   -.309E+01 -.112E+02 0.134E+02   0.598E+00 0.217E+01 -.259E+01   0.305E-05 0.995E-05 -.159E-04
   -.307E+01 -.111E+02 0.133E+02   0.309E+01 0.112E+02 -.134E+02   -.598E+00 -.217E+01 0.259E+01   -.865E-06 -.171E-05 0.551E-05
 -----------------------------------------------------------------------------------------------
   -.229E-05 -.982E-05 0.136E-04   0.000E+00 0.000E+00 0.000E+00   0.295E-06 -.325E-06 0.148E-05   0.219E-05 0.823E-05 -.104E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92164      4.71503      5.33934         0.576227      2.094736     -2.494536
      5.07836      5.28497      4.66066        -0.576227     -2.094738      2.494541
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000002      0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441334 eV

  energy  without entropy=       -6.48441334  energy(sigma->0) =       -6.48441334
 d Force =-0.1289289E-05[-0.448E-03, 0.446E-03]  d Energy =-0.7756269E-06-0.514E-06
 d Force =-0.4477790E-05[ 0.239E-02,-0.240E-02]  d Ewald  =-0.4477965E-05 0.174E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1528: real time      0.1528


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484413  see above
  kinetic energy EKIN   =         0.025132
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.65 K)
  nose potential ES     =        -0.000843
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0735: real time      0.0735
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3372: real time      1.3393


--------------------------------------- Ionic step      140  -------------------------------------------




--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0752
    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      0.1180: real time      0.1181
    MIXING:  cpu time      0.1198: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4220: real time      0.4222

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1196363E-04  (-0.1874149E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.29081E-04    rms(broyden)= 0.29042E-04
  rms(prec ) = 0.73698E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281666
  -Hartree energ DENC   =       -24.94358942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597772
  PAW double counting   =        15.51551625      -15.55134694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31746196
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440127 eV

  energy without entropy =       -6.48440127  energy(sigma->0) =       -6.48440127


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0578: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1180: real time      0.1180
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4176: real time      0.4178

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1946219E-05  (-0.3275321E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.18752E-04    rms(broyden)= 0.18749E-04
  rms(prec ) = 0.61617E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0784
  2.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281666
  -Hartree energ DENC   =       -24.94359424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597137
  PAW double counting   =        15.51544844      -15.55127842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31745345
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440321 eV

  energy without entropy =       -6.48440321  energy(sigma->0) =       -6.48440321


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    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      0.1173: real time      0.1174
    MIXING:  cpu time      0.1179: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4068: real time      0.4076

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5282181E-05  (-0.5927777E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.10909E-04    rms(broyden)= 0.10908E-04
  rms(prec ) = 0.36148E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7093
  0.9846  2.4341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281666
  -Hartree energ DENC   =       -24.94368276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596152
  PAW double counting   =        15.51523688      -15.55106561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31736161
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440849 eV

  energy without entropy =       -6.48440849  energy(sigma->0) =       -6.48440849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1245: real time      0.1246
    MIXING:  cpu time      0.1192: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4154: real time      0.4156

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3555478E-05  (-0.5194703E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.74547E-05    rms(broyden)= 0.74546E-05
  rms(prec ) = 0.14822E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1593
  6.4343  0.9488  2.0949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281666
  -Hartree energ DENC   =       -24.94385966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596604
  PAW double counting   =        15.51516471      -15.55099325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719297
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441205 eV

  energy without entropy =       -6.48441205  energy(sigma->0) =       -6.48441205


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0431: real time      0.0432
       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) :-0.9646848E-06  (-0.1489841E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281666
  -Hartree energ DENC   =       -24.94398288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597275
  PAW double counting   =        15.51515066      -15.55097943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707721
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441301 eV

  energy without entropy =       -6.48441301  energy(sigma->0) =       -6.48441301


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4102     alpha+bet : -0.0552

 val. band max:       -9.6585386042   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064814093   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520571949
 Fermi energy:        -9.5845593775

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1766      0.00000
      4       0.8903      0.00000
      5       0.8976      0.00000
      6       1.3329      0.00000
      7       1.3550      0.00000
      8       1.3995      0.00000
      9       1.7521      0.00000
     10       2.2378      0.00000
     11       2.2511      0.00000
     12       2.6530      0.00000
     13       2.6744      0.00000
     14       2.7142      0.00000
     15       2.8231      0.00000
     16       2.8450      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.004  -0.001
 -4.032  -6.860  -0.007   0.008  -0.002
 -0.003  -0.007  -0.340  -0.005   0.001
  0.004   0.008  -0.005  -0.337  -0.001
 -0.001  -0.002   0.001  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.153  -0.188   0.042
 -0.368   0.054  -0.022   0.027  -0.006
  0.153  -0.022   0.009  -0.011   0.003
 -0.188   0.027  -0.011   0.014  -0.003
  0.042  -0.006   0.003  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1394: real time      0.1394
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1107: real time      0.1108
    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      -2.26816     3.44991     6.67106     1.68720    -7.56426    -2.08056
  Hartree     7.50470     8.45264     8.98666     0.27386    -1.22772    -0.33770
  E(xc)      -5.60364    -5.52059    -5.47381     0.02471    -0.11079    -0.03047
  Local     -14.22791   -19.22106   -22.03390    -1.46339     6.56062     1.80453
  n-local    -4.62731    -4.83202    -4.94741    -0.06093     0.27316     0.07513
  augment     0.23153     0.22175     0.21625    -0.00290     0.01301     0.00358
  Kinetic    18.87117    16.27164    14.80722    -0.77338     3.46758     0.95371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10988    -1.16799    -1.76418    -0.31482     1.41160     0.38822
  in kB      -0.17604    -1.87132    -2.82653    -0.50440     2.26163     0.62199
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.173      -1.828      -2.793      -0.493       2.300       0.632

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.300E+01 0.109E+02 -.135E+02   -.303E+01 -.110E+02 0.136E+02   0.586E+00 0.213E+01 -.263E+01   -.242E-05 -.796E-05 0.110E-04
   -.300E+01 -.109E+02 0.135E+02   0.303E+01 0.110E+02 -.136E+02   -.586E+00 -.213E+01 0.263E+01   -.148E-05 -.368E-05 0.242E-05
 -----------------------------------------------------------------------------------------------
   0.341E-05 0.136E-04 -.152E-04   0.000E+00 0.000E+00 0.000E+00   0.337E-06 0.200E-05 -.156E-05   -.390E-05 -.116E-04 0.134E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92319      4.72073      5.34439         0.564829      2.052943     -2.531697
      5.07681      5.27927      4.65561        -0.564829     -2.052939      2.531693
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000004     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441301 eV

  energy  without entropy=       -6.48441301  energy(sigma->0) =       -6.48441301
 d Force =-0.4994641E-06[-0.444E-03, 0.443E-03]  d Energy =-0.3287627E-06-0.171E-06
 d Force =-0.5244787E-05[ 0.237E-02,-0.238E-02]  d Ewald  =-0.5245078E-05 0.292E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1524: real time      0.1525


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484413  see above
  kinetic energy EKIN   =         0.024953
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.56 K)
  nose potential ES     =        -0.000658
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0731: real time      0.0732
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      2.5625: real time      2.5657


--------------------------------------- Ionic step      141  -------------------------------------------




--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0745
    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      0.1234: real time      0.1239
    MIXING:  cpu time      0.1205: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4344: real time      0.4349

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9180724E-06  (-0.1634822E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.19063E-04    rms(broyden)= 0.19016E-04
  rms(prec ) = 0.26832E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282266
  -Hartree energ DENC   =       -24.94394785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596041
  PAW double counting   =        15.51407541      -15.54990297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710706
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441297 eV

  energy without entropy =       -6.48441297  energy(sigma->0) =       -6.48441297


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1786: real time      0.1787

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1658254E-06  (-0.5194874E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282266
  -Hartree energ DENC   =       -24.94395761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596143
  PAW double counting   =        15.51409095      -15.54991888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709812
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441313 eV

  energy without entropy =       -6.48441313  energy(sigma->0) =       -6.48441313


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4039     alpha+bet : -0.0552

 val. band max:       -9.6585490577   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062368767   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523121810
 Fermi energy:        -9.5845002170

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2062      0.00000
      3      -0.1721      0.00000
      4       0.8920      0.00000
      5       0.8966      0.00000
      6       1.3320      0.00000
      7       1.3622      0.00000
      8       1.4091      0.00000
      9       1.7628      0.00000
     10       2.2487      0.00000
     11       2.2636      0.00000
     12       2.6579      0.00000
     13       2.6792      0.00000
     14       2.7162      0.00000
     15       2.8257      0.00000
     16       2.8567      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.004  -0.001
 -4.032  -6.860  -0.007   0.008  -0.002
 -0.003  -0.007  -0.340  -0.005   0.001
  0.004   0.008  -0.005  -0.337  -0.001
 -0.001  -0.002   0.001  -0.001  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.149  -0.191   0.041
 -0.368   0.054  -0.022   0.028  -0.006
  0.149  -0.022   0.009  -0.011   0.002
 -0.191   0.028  -0.011   0.014  -0.003
  0.041  -0.006   0.002  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1366: real time      0.1367
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1113: real time      0.1114
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1201: real time      0.1201
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.28710     3.19738     6.94254     1.61862    -7.51439    -2.06720
  Hartree     7.50156     8.41078     9.03167     0.26273    -1.21963    -0.33553
  E(xc)      -5.60390    -5.52424    -5.46985     0.02371    -0.11006    -0.03028
  Local     -14.21136   -19.00055   -22.27096    -1.40390     6.51736     1.79295
  n-local    -4.62663    -4.82297    -4.95714    -0.05845     0.27136     0.07464
  augment     0.23157     0.22218     0.21580    -0.00278     0.01292     0.00356
  Kinetic    18.87978    16.38644    14.68380    -0.74194     3.44472     0.94759
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10634    -1.12124    -1.81441    -0.30202     1.40229     0.38573
  in kB      -0.17038    -1.79642    -2.90700    -0.48388     2.24672     0.61801
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.167      -1.752      -2.875      -0.472       2.284       0.628

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.294E+01 0.107E+02 -.137E+02   -.296E+01 -.108E+02 0.138E+02   0.574E+00 0.209E+01 -.266E+01   -.431E-06 0.373E-05 -.105E-06
   -.294E+01 -.107E+02 0.137E+02   0.296E+01 0.108E+02 -.138E+02   -.574E+00 -.209E+01 0.266E+01   0.921E-05 0.414E-04 -.551E-04
 -----------------------------------------------------------------------------------------------
   -.177E-04 -.553E-04 0.734E-04   0.000E+00 0.000E+00 0.000E+00   -.222E-05 -.272E-05 0.577E-05   0.878E-05 0.452E-04 -.552E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92476      4.72649      5.34933         0.553266      2.010620     -2.567902
      5.07524      5.27351      4.65067        -0.553277     -2.010633      2.567926
 -----------------------------------------------------------------------------------
    total drift:                               -0.000011     -0.000013      0.000024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441313 eV

  energy  without entropy=       -6.48441313  energy(sigma->0) =       -6.48441313
 d Force = 0.3415424E-06[-0.440E-03, 0.441E-03]  d Energy = 0.1192130E-06 0.222E-06
 d Force =-0.5985934E-05[ 0.236E-02,-0.237E-02]  d Ewald  =-0.5996256E-05 0.103E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1534: real time      0.1534


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484413  see above
  kinetic energy EKIN   =         0.024790
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.67 K)
  nose potential ES     =        -0.000488
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0765: real time      0.0765
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3515: real time      1.3537


--------------------------------------- Ionic step      142  -------------------------------------------




--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    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      0.1185: real time      0.1186
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4311: real time      0.4312

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7871664E-06  (-0.1526112E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.15889E-04    rms(broyden)= 0.15799E-04
  rms(prec ) = 0.37968E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282936
  -Hartree energ DENC   =       -24.94423896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598222
  PAW double counting   =        15.51327397      -15.54910266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31684412
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441376 eV

  energy without entropy =       -6.48441376  energy(sigma->0) =       -6.48441376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0578: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1796: real time      0.1797

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1233064E-06  (-0.8601386E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282936
  -Hartree energ DENC   =       -24.94415781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597285
  PAW double counting   =        15.51316710      -15.54899552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31691629
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441388 eV

  energy without entropy =       -6.48441388  energy(sigma->0) =       -6.48441388


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4056     alpha+bet : -0.0552

 val. band max:       -9.6584581450   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2067480934   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4517100516
 Fermi energy:        -9.5844077847

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2067      0.00000
      3      -0.1746      0.00000
      4       0.8900      0.00000
      5       0.8964      0.00000
      6       1.3284      0.00000
      7       1.3555      0.00000
      8       1.4104      0.00000
      9       1.7600      0.00000
     10       2.2509      0.00000
     11       2.2643      0.00000
     12       2.6579      0.00000
     13       2.6768      0.00000
     14       2.7181      0.00000
     15       2.8284      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
 -2.340  -4.032  -0.003   0.004  -0.001
 -4.032  -6.860  -0.006   0.008  -0.002
 -0.003  -0.006  -0.340  -0.005   0.001
  0.004   0.008  -0.005  -0.337  -0.001
 -0.001  -0.002   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368   0.146  -0.193   0.040
 -0.368   0.054  -0.021   0.028  -0.006
  0.146  -0.021   0.008  -0.011   0.002
 -0.193   0.028  -0.011   0.015  -0.003
  0.040  -0.006   0.002  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1370: real time      0.1370
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1115: real time      0.1115
    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      -2.30586     2.94746     7.21123     1.55072    -7.45581    -2.05145
  Hartree     7.49842     8.36932     9.07618     0.25171    -1.21012    -0.33297
  E(xc)      -5.60419    -5.52789    -5.46597     0.02271    -0.10921    -0.03005
  Local     -14.19496   -18.78227   -22.50555    -1.34501     6.46654     1.77928
  n-local    -4.62594    -4.81401    -4.96676    -0.05600     0.26924     0.07408
  augment     0.23161     0.22263     0.21535    -0.00266     0.01283     0.00353
  Kinetic    18.88825    16.50001    14.56159    -0.71082     3.41786     0.94037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10293    -1.07503    -1.86417    -0.28934     1.39134     0.38279
  in kB      -0.16491    -1.72238    -2.98674    -0.46358     2.22918     0.61330
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.162      -1.677      -2.956      -0.451       2.266       0.623

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.288E+01 0.105E+02 -.139E+02   -.290E+01 -.105E+02 0.139E+02   0.562E+00 0.204E+01 -.270E+01   -.459E-05 -.184E-04 0.238E-04
   -.288E+01 -.105E+02 0.139E+02   0.290E+01 0.105E+02 -.139E+02   -.562E+00 -.204E+01 0.270E+01   -.446E-05 -.160E-04 0.180E-04
 -----------------------------------------------------------------------------------------------
   0.118E-04 0.482E-04 -.594E-04   0.000E+00 0.000E+00 0.000E+00   0.830E-06 0.424E-05 -.437E-05   -.905E-05 -.343E-04 0.419E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92635      4.73231      5.35414         0.541562      1.967817     -2.603292
      5.07365      5.26769      4.64586        -0.541558     -1.967799      2.603270
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000018     -0.000022


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441388 eV

  energy  without entropy=       -6.48441388  energy(sigma->0) =       -6.48441388
 d Force = 0.7328349E-06[-0.437E-03, 0.439E-03]  d Energy = 0.7446474E-06-0.118E-07
 d Force =-0.6699149E-05[ 0.234E-02,-0.235E-02]  d Ewald  =-0.6699661E-05 0.512E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1525: real time      0.1525


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484414  see above
  kinetic energy EKIN   =         0.024644
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.98 K)
  nose potential ES     =        -0.000335
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0727: real time      0.0727
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3456: real time      1.3474


--------------------------------------- Ionic step      143  -------------------------------------------




--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0430: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1164: real time      0.1164
    MIXING:  cpu time      0.1191: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4210: real time      0.4212

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3068041E-06  (-0.1487242E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.14090E-04    rms(broyden)= 0.14010E-04
  rms(prec ) = 0.49181E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283673
  -Hartree energ DENC   =       -24.94435545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598269
  PAW double counting   =        15.51213213      -15.54796054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31673605
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441406 eV

  energy without entropy =       -6.48441406  energy(sigma->0) =       -6.48441406


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1796: real time      0.1797

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1295015E-06  (-0.1516351E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283673
  -Hartree energ DENC   =       -24.94434146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598574
  PAW double counting   =        15.51219371      -15.54802221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31675314
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441419 eV

  energy without entropy =       -6.48441419  energy(sigma->0) =       -6.48441419


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0598
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.4058     alpha+bet : -0.0552

 val. band max:       -9.6583765715   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2071621047   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4512144668
 Fermi energy:        -9.5843380669

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2072      0.00000
      3      -0.1753      0.00000
      4       0.8892      0.00000
      5       0.8979      0.00000
      6       1.3304      0.00000
      7       1.3503      0.00000
      8       1.4104      0.00000
      9       1.7567      0.00000
     10       2.2528      0.00000
     11       2.2644      0.00000
     12       2.6569      0.00000
     13       2.6759      0.00000
     14       2.7209      0.00000
     15       2.8339      0.00000
     16       2.8552      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.004  -0.001
 -4.032  -6.860  -0.006   0.009  -0.002
 -0.003  -0.006  -0.340  -0.005   0.001
  0.004   0.009  -0.005  -0.337  -0.001
 -0.001  -0.002   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.143  -0.196   0.039
 -0.368   0.054  -0.021   0.029  -0.006
  0.143  -0.021   0.008  -0.011   0.002
 -0.196   0.029  -0.011   0.015  -0.003
  0.039  -0.006   0.002  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1333: real time      0.1333
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1383: real time      0.1383
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.32442     2.70032     7.47693     1.48356    -7.38864    -2.03333
  Hartree     7.49533     8.32833     9.12022     0.24081    -1.19921    -0.33003
  E(xc)      -5.60448    -5.53150    -5.46212     0.02173    -0.10822    -0.02978
  Local     -14.17874   -18.56645   -22.73755    -1.28676     6.40829     1.76357
  n-local    -4.62527    -4.80516    -4.97627    -0.05357     0.26682     0.07342
  augment     0.23164     0.22307     0.21491    -0.00255     0.01270     0.00349
  Kinetic    18.89665    16.61232    14.44077    -0.68003     3.38707     0.93207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09953    -1.02932    -1.91337    -0.27681     1.37879     0.37940
  in kB      -0.15947    -1.64916    -3.06556    -0.44351     2.20907     0.60787
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.156      -1.603      -3.036      -0.431       2.246       0.618

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.282E+01 0.102E+02 -.140E+02   -.284E+01 -.103E+02 0.141E+02   0.549E+00 0.200E+01 -.274E+01   0.415E-05 0.125E-04 -.211E-04
   -.282E+01 -.102E+02 0.140E+02   0.284E+01 0.103E+02 -.141E+02   -.549E+00 -.200E+01 0.274E+01   -.971E-06 -.517E-05 0.794E-05
 -----------------------------------------------------------------------------------------------
   -.441E-05 -.151E-04 0.237E-04   0.000E+00 0.000E+00 0.000E+00   -.329E-06 -.159E-05 0.256E-05   0.317E-05 0.736E-05 -.132E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92795      4.73819      5.35884         0.529723      1.924508     -2.637824
      5.07205      5.26181      4.64116        -0.529724     -1.924518      2.637837
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000009      0.000013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441419 eV

  energy  without entropy=       -6.48441419  energy(sigma->0) =       -6.48441419
 d Force = 0.4222113E-06[-0.436E-03, 0.437E-03]  d Energy = 0.3129992E-06 0.109E-06
 d Force =-0.7382576E-05[ 0.233E-02,-0.234E-02]  d Ewald  =-0.7373334E-05-0.924E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1542: real time      0.1543


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484414  see above
  kinetic energy EKIN   =         0.024519
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.52 K)
  nose potential ES     =        -0.000203
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0779: real time      0.0779
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3840: real time      1.3859


--------------------------------------- Ionic step      144  -------------------------------------------




--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0660: 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      0.1183: real time      0.1184
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4217: real time      0.4219

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1883810E-06  (-0.1431049E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.13473E-04    rms(broyden)= 0.13391E-04
  rms(prec ) = 0.19856E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284477
  -Hartree energ DENC   =       -24.94421753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599743
  PAW double counting   =        15.51152365      -15.54735235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31689627
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441387 eV

  energy without entropy =       -6.48441387  energy(sigma->0) =       -6.48441387


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1789: real time      0.1790

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9731669E-07  (-0.1130896E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284477
  -Hartree energ DENC   =       -24.94414190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598680
  PAW double counting   =        15.51148011      -15.54730865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31696154
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441397 eV

  energy without entropy =       -6.48441397  energy(sigma->0) =       -6.48441397


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.3995     alpha+bet : -0.0552

 val. band max:       -9.6584807683   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2069492239   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515315443
 Fermi energy:        -9.5843772988

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2069      0.00000
      3      -0.1677      0.00000
      4       0.8944      0.00000
      5       0.9070      0.00000
      6       1.3521      0.00000
      7       1.3639      0.00000
      8       1.4069      0.00000
      9       1.7408      0.00000
     10       2.2574      0.00000
     11       2.2636      0.00000
     12       2.6468      0.00000
     13       2.6781      0.00000
     14       2.7323      0.00000
     15       2.8480      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
 -2.340  -4.032  -0.003   0.004  -0.001
 -4.032  -6.860  -0.006   0.009  -0.002
 -0.003  -0.006  -0.340  -0.005   0.001
  0.004   0.009  -0.005  -0.337  -0.001
 -0.001  -0.002   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.140  -0.199   0.039
 -0.368   0.054  -0.020   0.029  -0.006
  0.140  -0.020   0.008  -0.011   0.002
 -0.199   0.029  -0.011   0.016  -0.003
  0.039  -0.006   0.002  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1191: real time      0.1191
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.34276     2.45614     7.73946     1.41719    -7.31302    -2.01289
  Hartree     7.49232     8.28788     9.16378     0.23004    -1.18694    -0.32672
  E(xc)      -5.60474    -5.53505    -5.45830     0.02076    -0.10711    -0.02948
  Local     -14.16275   -18.35326   -22.96685    -1.22919     6.34271     1.74584
  n-local    -4.62461    -4.79642    -4.98569    -0.05118     0.26409     0.07268
  augment     0.23168     0.22350     0.21448    -0.00244     0.01257     0.00345
  Kinetic    18.90505    16.72340    14.32146    -0.64960     3.35241     0.92270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09607    -0.98406    -1.96191    -0.26443     1.36470     0.37559
  in kB      -0.15392    -1.57664    -3.14333    -0.42366     2.18649     0.60175
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.150      -1.530      -3.115      -0.411       2.223       0.612

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.275E+01 0.100E+02 -.142E+02   -.277E+01 -.101E+02 0.143E+02   0.537E+00 0.195E+01 -.277E+01   -.170E-05 -.265E-05 0.176E-05
   -.275E+01 -.100E+02 0.142E+02   0.277E+01 0.101E+02 -.143E+02   -.537E+00 -.195E+01 0.277E+01   -.488E-05 -.142E-04 0.255E-04
 -----------------------------------------------------------------------------------------------
   0.804E-05 0.237E-04 -.446E-04   0.000E+00 0.000E+00 0.000E+00   0.134E-06 -.185E-06 -.396E-05   -.658E-05 -.168E-04 0.273E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92958      4.74414      5.36342         0.517768      1.880763     -2.671563
      5.07042      5.25586      4.63658        -0.517766     -1.880757      2.671542
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000007     -0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441397 eV

  energy  without entropy=       -6.48441397  energy(sigma->0) =       -6.48441397
 d Force =-0.2927568E-06[-0.434E-03, 0.434E-03]  d Energy =-0.2205658E-06-0.722E-07
 d Force =-0.8034670E-05[ 0.232E-02,-0.233E-02]  d Ewald  =-0.8035381E-05 0.711E-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  =        -6.484414  see above
  kinetic energy EKIN   =         0.024413
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.30 K)
  nose potential ES     =        -0.000092
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
    WAVPRE:  cpu time      0.0724: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3383: real time      1.3401


--------------------------------------- Ionic step      145  -------------------------------------------




--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1191: real time      0.1192
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4234: real time      0.4236

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5731161E-05  (-0.1477228E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.11889E-04    rms(broyden)= 0.11802E-04
  rms(prec ) = 0.35906E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285342
  -Hartree energ DENC   =       -24.94380477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597198
  PAW double counting   =        15.51083132      -15.54665991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728662
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440814 eV

  energy without entropy =       -6.48440814  energy(sigma->0) =       -6.48440814


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1791: real time      0.1792

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9064141E-06  (-0.1471271E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285342
  -Hartree energ DENC   =       -24.94383733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597349
  PAW double counting   =        15.51085528      -15.54668397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725637
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440905 eV

  energy without entropy =       -6.48440905  energy(sigma->0) =       -6.48440905


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4306     alpha+bet : -0.0552

 val. band max:       -9.6586281829   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068634453   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4517647376
 Fermi energy:        -9.5846796307

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2069      0.00000
      3      -0.1909      0.00000
      4       0.8881      0.00000
      5       0.9019      0.00000
      6       1.3222      0.00000
      7       1.3416      0.00000
      8       1.3639      0.00000
      9       1.6977      0.00000
     10       2.1988      0.00000
     11       2.2039      0.00000
     12       2.6314      0.00000
     13       2.6606      0.00000
     14       2.7149      0.00000
     15       2.8179      0.00000
     16       2.8397      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.004  -0.001
 -4.032  -6.860  -0.006   0.009  -0.002
 -0.003  -0.006  -0.340  -0.005   0.001
  0.004   0.009  -0.005  -0.337  -0.001
 -0.001  -0.002   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.136  -0.201   0.038
 -0.368   0.054  -0.020   0.029  -0.005
  0.136  -0.020   0.007  -0.011   0.002
 -0.201   0.029  -0.011   0.016  -0.003
  0.038  -0.005   0.002  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1402: real time      0.1402
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1122: real time      0.1122
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1197: real time      0.1198
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.36088     2.21508     7.99865     1.35165    -7.22904    -1.99015
  Hartree     7.48935     8.24796     9.20679     0.21940    -1.17332    -0.32303
  E(xc)      -5.60499    -5.53853    -5.45452     0.01980    -0.10588    -0.02915
  Local     -14.14696   -18.14282   -23.19325    -1.17235     6.26990     1.72612
  n-local    -4.62398    -4.78781    -4.99499    -0.04881     0.26106     0.07186
  augment     0.23172     0.22394     0.21406    -0.00232     0.01243     0.00342
  Kinetic    18.91340    16.83308    14.20373    -0.61957     3.31394     0.91228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09258    -0.93935    -2.00979    -0.25220     1.34907     0.37136
  in kB      -0.14833    -1.50500    -3.22004    -0.40407     2.16146     0.59498
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.145      -1.457      -3.194      -0.391       2.197       0.605

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.269E+01 0.977E+01 -.144E+02   -.271E+01 -.984E+01 0.145E+02   0.525E+00 0.191E+01 -.281E+01   0.484E-06 0.197E-05 -.774E-05
   -.269E+01 -.977E+01 0.144E+02   0.271E+01 0.984E+01 -.145E+02   -.525E+00 -.191E+01 0.281E+01   0.531E-05 0.183E-04 -.243E-04
 -----------------------------------------------------------------------------------------------
   -.818E-05 -.296E-04 0.426E-04   0.000E+00 0.000E+00 0.000E+00   -.795E-06 -.275E-05 0.349E-05   0.579E-05 0.203E-04 -.321E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93122      4.75015      5.36789         0.505706      1.836584     -2.704440
      5.06878      5.24985      4.63211        -0.505709     -1.836596      2.704454
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000012      0.000014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440905 eV

  energy  without entropy=       -6.48440905  energy(sigma->0) =       -6.48440905
 d Force =-0.8445044E-06[-0.433E-03, 0.431E-03]  d Energy =-0.4922063E-05 0.408E-05
 d Force =-0.8653986E-05[ 0.231E-02,-0.232E-02]  d Ewald  =-0.8654790E-05 0.804E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1554


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484409  see above
  kinetic energy EKIN   =         0.024330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.34 K)
  nose potential ES     =        -0.000005
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0726: real time      0.0727
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3428: real time      1.3448


--------------------------------------- Ionic step      146  -------------------------------------------




--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1209: real time      0.1209
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4336: real time      0.4337

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1706494E-05  (-0.1434371E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355578 magnetization 

 Broyden mixing:
  rms(total) = 0.19406E-04    rms(broyden)= 0.19346E-04
  rms(prec ) = 0.49068E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286266
  -Hartree energ DENC   =       -24.94362436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595898
  PAW double counting   =        15.51035955      -15.54618904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31746066
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440644 eV

  energy without entropy =       -6.48440644  energy(sigma->0) =       -6.48440644


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    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      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9292560E-06  (-0.3229279E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355578 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286266
  -Hartree energ DENC   =       -24.94377473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597658
  PAW double counting   =        15.51044113      -15.54627081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31732863
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440737 eV

  energy without entropy =       -6.48440737  energy(sigma->0) =       -6.48440737


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0602
 
 
 
 E-fermi :  -9.5848     XC(G=0):  -0.4436     alpha+bet : -0.0552

 val. band max:       -9.6586643127   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064254321   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522388806
 Fermi energy:        -9.5848130380

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2064      0.00000
      3      -0.2023      0.00000
      4       0.8825      0.00000
      5       0.8906      0.00000
      6       1.3081      0.00000
      7       1.3315      0.00000
      8       1.3484      0.00000
      9       1.6994      0.00000
     10       2.1833      0.00000
     11       2.1934      0.00000
     12       2.6334      0.00000
     13       2.6515      0.00000
     14       2.6969      0.00000
     15       2.7961      0.00000
     16       2.8232      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.004  -0.001
 -4.032  -6.860  -0.006   0.009  -0.002
 -0.003  -0.006  -0.341  -0.005   0.001
  0.004   0.009  -0.005  -0.336  -0.001
 -0.001  -0.002   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.133  -0.203   0.037
 -0.368   0.054  -0.019   0.030  -0.005
  0.133  -0.019   0.007  -0.011   0.002
 -0.203   0.030  -0.011   0.016  -0.003
  0.037  -0.005   0.002  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1429: real time      0.1429
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -2.37876     1.97730     8.25432     1.28699    -7.13682    -1.96514
  Hartree     7.48639     8.20855     9.24919     0.20891    -1.15835    -0.31897
  E(xc)      -5.60525    -5.54199    -5.45081     0.01885    -0.10454    -0.02878
  Local     -14.13135   -17.93518   -23.41652    -1.11627     6.18991     1.70442
  n-local    -4.62333    -4.77930    -5.00415    -0.04647     0.25773     0.07096
  augment     0.23176     0.22433     0.21364    -0.00221     0.01228     0.00338
  Kinetic    18.92155    16.94120    14.08750    -0.58993     3.27165     0.90082
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08925    -0.89535    -2.05710    -0.24013     1.33186     0.36670
  in kB      -0.14299    -1.43451    -3.29583    -0.38473     2.13388     0.58751
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.139      -1.386      -3.271      -0.371       2.169       0.597

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.263E+01 0.953E+01 -.146E+02   -.264E+01 -.960E+01 0.147E+02   0.512E+00 0.186E+01 -.284E+01   -.197E-05 -.809E-05 0.182E-04
   -.263E+01 -.953E+01 0.146E+02   0.264E+01 0.960E+01 -.147E+02   -.512E+00 -.186E+01 0.284E+01   -.605E-05 -.235E-04 0.316E-04
 -----------------------------------------------------------------------------------------------
   0.968E-05 0.386E-04 -.724E-04   0.000E+00 0.000E+00 0.000E+00   0.318E-06 0.127E-05 -.595E-05   -.801E-05 -.316E-04 0.498E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93288      4.75622      5.37225         0.493516      1.791941     -2.736495
      5.06712      5.24378      4.62775        -0.493514     -1.791932      2.736467
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000008     -0.000028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440737 eV

  energy  without entropy=       -6.48440737  energy(sigma->0) =       -6.48440737
 d Force =-0.1108312E-05[-0.432E-03, 0.430E-03]  d Energy =-0.1683652E-05 0.575E-06
 d Force =-0.9239419E-05[ 0.230E-02,-0.232E-02]  d Ewald  =-0.9240311E-05 0.892E-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  =        -6.484407  see above
  kinetic energy EKIN   =         0.024271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.65 K)
  nose potential ES     =         0.000057
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460076 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.996
    WAVPRE:  cpu time      0.0757: real time      0.0758
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3490: real time      1.3508


--------------------------------------- Ionic step      147  -------------------------------------------




--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0745
    SETDIJ:  cpu time      0.0660: real time      0.0662
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1246: real time      0.1246
    MIXING:  cpu time      0.1194: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4424: real time      0.4427

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1367574E-05  (-0.1547264E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.31697E-04    rms(broyden)= 0.31664E-04
  rms(prec ) = 0.58252E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85287245
  -Hartree energ DENC   =       -24.94372011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597684
  PAW double counting   =        15.50998996      -15.54581985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31739078
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440507 eV

  energy without entropy =       -6.48440507  energy(sigma->0) =       -6.48440507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0660: real time      0.0660
     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) :-0.9420145E-06  (-0.3932326E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85287245
  -Hartree energ DENC   =       -24.94358081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594980
  PAW double counting   =        15.50967305      -15.54550197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31750496
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440601 eV

  energy without entropy =       -6.48440601  energy(sigma->0) =       -6.48440601


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0603       2 -41.0602
 
 
 
 E-fermi :  -9.5849     XC(G=0):  -0.4462     alpha+bet : -0.0552

 val. band max:       -9.6587524806   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059820336   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4527704470
 Fermi energy:        -9.5849163715

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6588      2.00000
      2      -0.2060      0.00000
      3      -0.2051      0.00000
      4       0.8806      0.00000
      5       0.8860      0.00000
      6       1.2966      0.00000
      7       1.3325      0.00000
      8       1.3473      0.00000
      9       1.7078      0.00000
     10       2.1796      0.00000
     11       2.1938      0.00000
     12       2.6400      0.00000
     13       2.6508      0.00000
     14       2.6912      0.00000
     15       2.7843      0.00000
     16       2.8206      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.005  -0.001
 -4.032  -6.860  -0.006   0.009  -0.002
 -0.003  -0.006  -0.341  -0.005   0.001
  0.005   0.009  -0.005  -0.336  -0.001
 -0.001  -0.002   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.130  -0.206   0.036
 -0.368   0.054  -0.019   0.030  -0.005
  0.130  -0.019   0.007  -0.011   0.002
 -0.206   0.030  -0.011   0.017  -0.003
  0.036  -0.005   0.002  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1459: real time      0.1459
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1194: real time      0.1194
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.39638     1.74294     8.50631     1.22324    -7.03643    -1.93788
  Hartree     7.48348     8.16971     9.29098     0.19856    -1.14206    -0.31454
  E(xc)      -5.60548    -5.54536    -5.44713     0.01792    -0.10306    -0.02838
  Local     -14.11596   -17.73055   -23.63659    -1.06098     6.10285     1.68078
  n-local    -4.62271    -4.77091    -5.01318    -0.04417     0.25410     0.06998
  augment     0.23179     0.22470     0.21320    -0.00210     0.01210     0.00333
  Kinetic    18.92960    17.04777    13.97296    -0.56071     3.22563     0.88832
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08592    -0.85196    -2.10370    -0.22823     1.31313     0.36162
  in kB      -0.13766    -1.36499    -3.37050    -0.36567     2.10386     0.57937
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.134      -1.315      -3.347      -0.352       2.138       0.589

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.256E+01 0.929E+01 -.147E+02   -.258E+01 -.936E+01 0.148E+02   0.499E+00 0.181E+01 -.287E+01   -.234E-05 -.877E-05 0.182E-04
   -.256E+01 -.929E+01 0.147E+02   0.258E+01 0.936E+01 -.148E+02   -.499E+00 -.181E+01 0.287E+01   0.533E-05 0.187E-04 -.429E-04
 -----------------------------------------------------------------------------------------------
   -.575E-05 -.191E-04 0.329E-04   0.000E+00 0.000E+00 0.000E+00   -.301E-06 -.111E-05 0.280E-05   0.299E-05 0.989E-05 -.246E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93455      4.76236      5.37649         0.481182      1.746800     -2.767677
      5.06545      5.23764      4.62351        -0.481185     -1.746811      2.767688
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000010      0.000011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440601 eV

  energy  without entropy=       -6.48440601  energy(sigma->0) =       -6.48440601
 d Force =-0.1334761E-05[-0.431E-03, 0.429E-03]  d Energy =-0.1354816E-05 0.201E-07
 d Force =-0.9789788E-05[ 0.229E-02,-0.231E-02]  d Ewald  =-0.9790765E-05 0.977E-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  =        -6.484406  see above
  kinetic energy EKIN   =         0.024235
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.24 K)
  nose potential ES     =         0.000094
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460076 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      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3643: real time      1.3661


--------------------------------------- Ionic step      148  -------------------------------------------




--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0744
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1213
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4237: real time      0.4239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1614396E-05  (-0.1217222E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.15885E-04    rms(broyden)= 0.15815E-04
  rms(prec ) = 0.29072E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288276
  -Hartree energ DENC   =       -24.94354176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97592415
  PAW double counting   =        15.50897574      -15.54480331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31753070
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440668 eV

  energy without entropy =       -6.48440668  energy(sigma->0) =       -6.48440668


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1787: real time      0.1789

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4519801E-06  (-0.1167106E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288276
  -Hartree energ DENC   =       -24.94367070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594048
  PAW double counting   =        15.50914269      -15.54497074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31741805
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440713 eV

  energy without entropy =       -6.48440713  energy(sigma->0) =       -6.48440713


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5848     XC(G=0):  -0.4334     alpha+bet : -0.0552

 val. band max:       -9.6587090236   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2058041515   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4529048721
 Fermi energy:        -9.5848192415

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2058      0.00000
      3      -0.1956      0.00000
      4       0.8815      0.00000
      5       0.8852      0.00000
      6       1.2986      0.00000
      7       1.3503      0.00000
      8       1.3681      0.00000
      9       1.7374      0.00000
     10       2.2002      0.00000
     11       2.2168      0.00000
     12       2.6528      0.00000
     13       2.6585      0.00000
     14       2.6920      0.00000
     15       2.7891      0.00000
     16       2.8297      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.005  -0.001
 -4.032  -6.860  -0.006   0.009  -0.002
 -0.003  -0.006  -0.341  -0.005   0.001
  0.005   0.009  -0.005  -0.336  -0.001
 -0.001  -0.002   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.126  -0.208   0.035
 -0.368   0.054  -0.018   0.030  -0.005
  0.126  -0.018   0.006  -0.010   0.002
 -0.208   0.030  -0.010   0.017  -0.003
  0.035  -0.005   0.002  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1378: real time      0.1378
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1180: real time      0.1180
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.41375     1.51215     8.75448     1.16045    -6.92796    -1.90840
  Hartree     7.48059     8.13144     9.33211     0.18837    -1.12445    -0.30975
  E(xc)      -5.60572    -5.54870    -5.44351     0.01700    -0.10148    -0.02795
  Local     -14.10078   -17.52901   -23.85329    -1.00652     6.00878     1.65521
  n-local    -4.62208    -4.76265    -5.02207    -0.04190     0.25019     0.06892
  augment     0.23181     0.22507     0.21276    -0.00199     0.01191     0.00328
  Kinetic    18.93749    17.15269    13.86013    -0.53192     3.17591     0.87481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08269    -0.80926    -2.14965    -0.21651     1.29289     0.35612
  in kB      -0.13249    -1.29658    -3.44413    -0.34689     2.07144     0.57057
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.129      -1.245      -3.421      -0.333       2.105       0.580

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.249E+01 0.905E+01 -.149E+02   -.251E+01 -.912E+01 0.150E+02   0.486E+00 0.176E+01 -.290E+01   -.717E-05 -.252E-04 0.431E-04
   -.249E+01 -.905E+01 0.149E+02   0.251E+01 0.912E+01 -.150E+02   -.486E+00 -.176E+01 0.290E+01   0.717E-05 0.266E-04 -.571E-04
 -----------------------------------------------------------------------------------------------
   -.585E-06 -.748E-05 0.191E-04   0.000E+00 0.000E+00 0.000E+00   0.608E-06 0.976E-06 0.847E-06   -.665E-08 0.144E-05 -.140E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93625      4.76857      5.38062         0.468717      1.701184     -2.798090
      5.06375      5.23143      4.61938        -0.468717     -1.701189      2.798096
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000005      0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440713 eV

  energy  without entropy=       -6.48440713  energy(sigma->0) =       -6.48440713
 d Force =-0.1679996E-05[-0.431E-03, 0.428E-03]  d Energy = 0.1124361E-05-0.280E-05
 d Force =-0.1030390E-04[ 0.229E-02,-0.231E-02]  d Ewald  =-0.1030496E-04 0.106E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1543: real time      0.1544


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484407  see above
  kinetic energy EKIN   =         0.024225
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.12 K)
  nose potential ES     =         0.000103
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-0.999
    WAVPRE:  cpu time      0.0726: real time      0.0727
    FEWALD:  cpu time      0.0014: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3379: real time      1.3397


--------------------------------------- Ionic step      149  -------------------------------------------




--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0735
    SETDIJ:  cpu time      0.0662: 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      0.1231: real time      0.1231
    MIXING:  cpu time      0.1175: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time      0.4234: real time      0.4236

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4550123E-07  (-0.1081597E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.26724E-04    rms(broyden)= 0.26683E-04
  rms(prec ) = 0.49354E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289354
  -Hartree energ DENC   =       -24.94464915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97603235
  PAW double counting   =        15.50937627      -15.54520604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31654004
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440664 eV

  energy without entropy =       -6.48440664  energy(sigma->0) =       -6.48440664


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1796: real time      0.1796

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8176890E-07  (-0.5277240E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289354
  -Hartree energ DENC   =       -24.94444928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600647
  PAW double counting   =        15.50909420      -15.54492310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31671497
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440672 eV

  energy without entropy =       -6.48440672  energy(sigma->0) =       -6.48440672


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0598
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.4003     alpha+bet : -0.0552

 val. band max:       -9.6583574872   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068390191   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515184680
 Fermi energy:        -9.5842810191

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2068      0.00000
      3      -0.1699      0.00000
      4       0.8922      0.00000
      5       0.9014      0.00000
      6       1.3419      0.00000
      7       1.3566      0.00000
      8       1.4118      0.00000
      9       1.7560      0.00000
     10       2.2592      0.00000
     11       2.2674      0.00000
     12       2.6574      0.00000
     13       2.6781      0.00000
     14       2.7274      0.00000
     15       2.8405      0.00000
     16       2.8616      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.005  -0.001
 -4.032  -6.860  -0.005   0.009  -0.001
 -0.003  -0.005  -0.341  -0.005   0.001
  0.005   0.009  -0.005  -0.336  -0.001
 -0.001  -0.001   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368   0.123  -0.210   0.034
 -0.368   0.054  -0.018   0.031  -0.005
  0.123  -0.018   0.006  -0.010   0.002
 -0.210   0.031  -0.010   0.018  -0.003
  0.034  -0.005   0.002  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1173: real time      0.1174
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.43085     1.28507     8.99867     1.09866    -6.81150    -1.87671
  Hartree     7.47767     8.09370     9.37249     0.17833    -1.10554    -0.30461
  E(xc)      -5.60605    -5.55208    -5.44004     0.01609    -0.09977    -0.02749
  Local     -14.08579   -17.33061   -24.06637    -0.95291     5.90771     1.62771
  n-local    -4.62142    -4.75448    -5.03077    -0.03966     0.24598     0.06777
  augment     0.23184     0.22545     0.21232    -0.00189     0.01171     0.00323
  Kinetic    18.94501    17.25571    13.74892    -0.50359     3.12249     0.86028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07984    -0.76751    -2.19503    -0.20497     1.27109     0.35019
  in kB      -0.12791    -1.22968    -3.51683    -0.32839     2.03651     0.56107
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.124      -1.177      -3.495      -0.314       2.070       0.570

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 0.881E+01 -.150E+02   -.244E+01 -.887E+01 0.151E+02   0.473E+00 0.172E+01 -.293E+01   0.578E-05 0.187E-04 -.322E-04
   -.243E+01 -.881E+01 0.150E+02   0.244E+01 0.887E+01 -.151E+02   -.473E+00 -.172E+01 0.293E+01   -.862E-05 -.331E-04 0.658E-04
 -----------------------------------------------------------------------------------------------
   0.362E-05 0.192E-04 -.514E-04   0.000E+00 0.000E+00 0.000E+00   -.108E-05 -.167E-05 -.462E-05   -.284E-05 -.144E-04 0.335E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93796      4.77484      5.38465         0.456087      1.655018     -2.827587
      5.06204      5.22516      4.61535        -0.456088     -1.655015      2.827565
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003     -0.000022


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440672 eV

  energy  without entropy=       -6.48440672  energy(sigma->0) =       -6.48440672
 d Force =-0.2074873E-05[-0.432E-03, 0.428E-03]  d Energy =-0.4157124E-06-0.166E-05
 d Force =-0.1078048E-04[ 0.229E-02,-0.231E-02]  d Ewald  =-0.1078161E-04 0.113E-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  =        -6.484407  see above
  kinetic energy EKIN   =         0.024239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.28 K)
  nose potential ES     =         0.000086
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 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      0.0724: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3401: real time      1.3417


--------------------------------------- Ionic step      150  -------------------------------------------




--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0746
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0497: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1227: real time      0.1227
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4354: real time      0.4356

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2980579E-05  (-0.1291768E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355574 magnetization 

 Broyden mixing:
  rms(total) = 0.31378E-04    rms(broyden)= 0.31341E-04
  rms(prec ) = 0.80465E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85290476
  -Hartree energ DENC   =       -24.94465442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599589
  PAW double counting   =        15.50839223      -15.54421894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31650960
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440366 eV

  energy without entropy =       -6.48440366  energy(sigma->0) =       -6.48440366


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0660: real time      0.0661
     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) :-0.2665357E-06  (-0.2208770E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85290476
  -Hartree energ DENC   =       -24.94471261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601330
  PAW double counting   =        15.50869550      -15.54452315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31646816
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440392 eV

  energy without entropy =       -6.48440392  energy(sigma->0) =       -6.48440392


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0597       2 -41.0597
 
 
 
 E-fermi :  -9.5842     XC(G=0):  -0.3998     alpha+bet : -0.0552

 val. band max:       -9.6582340786   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2074809880   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4507530906
 Fermi energy:        -9.5841774839

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6582      2.00000
      2      -0.2075      0.00000
      3      -0.1698      0.00000
      4       0.8918      0.00000
      5       0.9024      0.00000
      6       1.3441      0.00000
      7       1.3549      0.00000
      8       1.4106      0.00000
      9       1.7534      0.00000
     10       2.2618      0.00000
     11       2.2685      0.00000
     12       2.6541      0.00000
     13       2.6793      0.00000
     14       2.7310      0.00000
     15       2.8416      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
 -2.340  -4.032  -0.003   0.005  -0.001
 -4.032  -6.860  -0.005   0.009  -0.001
 -0.003  -0.005  -0.341  -0.005   0.001
  0.005   0.009  -0.005  -0.336  -0.001
 -0.001  -0.001   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.120  -0.212   0.033
 -0.368   0.054  -0.017   0.031  -0.005
  0.120  -0.017   0.006  -0.010   0.002
 -0.212   0.031  -0.010   0.018  -0.003
  0.033  -0.005   0.002  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1364
    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      0.1112
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1233: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.44766     1.06186     9.23871     1.03790    -6.68711    -1.84284
  Hartree     7.47487     8.05667     9.41225     0.16847    -1.08535    -0.29911
  E(xc)      -5.60630    -5.55533    -5.43656     0.01520    -0.09795    -0.02699
  Local     -14.07108   -17.13568   -24.27594    -0.90022     5.79982     1.59834
  n-local    -4.62081    -4.74648    -5.03937    -0.03747     0.24149     0.06655
  augment     0.23187     0.22583     0.21190    -0.00178     0.01150     0.00317
  Kinetic    18.95262    17.35713    13.63978    -0.47574     3.06548     0.84476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07674    -0.72625    -2.23949    -0.19363     1.24789     0.34388
  in kB      -0.12296    -1.16358    -3.58806    -0.31023     1.99935     0.55096
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.119      -1.110      -3.568      -0.296       2.032       0.560

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.236E+01 0.856E+01 -.152E+02   -.238E+01 -.862E+01 0.153E+02   0.460E+00 0.167E+01 -.296E+01   0.615E-05 0.241E-04 -.560E-04
   -.236E+01 -.856E+01 0.152E+02   0.238E+01 0.862E+01 -.153E+02   -.460E+00 -.167E+01 0.296E+01   -.221E-05 -.522E-05 0.225E-04
 -----------------------------------------------------------------------------------------------
   -.707E-05 -.275E-04 0.427E-04   0.000E+00 0.000E+00 0.000E+00   -.606E-06 -.288E-05 0.268E-05   0.393E-05 0.189E-04 -.335E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93970      4.78117      5.38856         0.443330      1.608433     -2.856359
      5.06030      5.21883      4.61144        -0.443334     -1.608444      2.856371
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000012      0.000012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440392 eV

  energy  without entropy=       -6.48440392  energy(sigma->0) =       -6.48440392
 d Force =-0.2232377E-05[-0.432E-03, 0.428E-03]  d Energy =-0.2795813E-05 0.563E-06
 d Force =-0.1121819E-04[ 0.229E-02,-0.232E-02]  d Ewald  =-0.1121939E-04 0.120E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1535: 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  =        -6.484404  see above
  kinetic energy EKIN   =         0.024277
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.73 K)
  nose potential ES     =         0.000043
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.002
    WAVPRE:  cpu time      0.0727: real time      0.0727
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3526: real time      1.3546


--------------------------------------- Ionic step      151  -------------------------------------------




--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0749
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1168: real time      0.1168
    MIXING:  cpu time      0.1201: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4211: real time      0.4213

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2002464E-05  (-0.1212094E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.18218E-04    rms(broyden)= 0.18155E-04
  rms(prec ) = 0.71709E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291638
  -Hartree energ DENC   =       -24.94479071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601818
  PAW double counting   =        15.50884334      -15.54467122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31640404
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440165 eV

  energy without entropy =       -6.48440165  energy(sigma->0) =       -6.48440165


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1800: real time      0.1800

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2102444E-06  (-0.1958639E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291638
  -Hartree energ DENC   =       -24.94467373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600885
  PAW double counting   =        15.50886292      -15.54469080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31651191
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440186 eV

  energy without entropy =       -6.48440186  energy(sigma->0) =       -6.48440186


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0597       2 -41.0597
 
 
 
 E-fermi :  -9.5842     XC(G=0):  -0.3988     alpha+bet : -0.0552

 val. band max:       -9.6582559537   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2072200953   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4510358585
 Fermi energy:        -9.5841909966

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6583      2.00000
      2      -0.2072      0.00000
      3      -0.1688      0.00000
      4       0.8922      0.00000
      5       0.9023      0.00000
      6       1.3459      0.00000
      7       1.3565      0.00000
      8       1.4109      0.00000
      9       1.7546      0.00000
     10       2.2627      0.00000
     11       2.2690      0.00000
     12       2.6553      0.00000
     13       2.6795      0.00000
     14       2.7312      0.00000
     15       2.8427      0.00000
     16       2.8598      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.005  -0.001
 -4.032  -6.860  -0.005   0.009  -0.001
 -0.003  -0.005  -0.341  -0.004   0.001
  0.005   0.009  -0.004  -0.336  -0.001
 -0.001  -0.001   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368   0.116  -0.214   0.032
 -0.368   0.054  -0.017   0.031  -0.005
  0.116  -0.017   0.005  -0.010   0.001
 -0.214   0.031  -0.010   0.018  -0.003
  0.032  -0.005   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1105: real time      0.1105
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1222: 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      -2.46418     0.84266     9.47443     0.97823    -6.55484    -1.80680
  Hartree     7.47213     8.02034     9.45133     0.15879    -1.06388    -0.29326
  E(xc)      -5.60654    -5.55851    -5.43314     0.01433    -0.09601    -0.02646
  Local     -14.05665   -16.94428   -24.48178    -0.84846     5.68511     1.56708
  n-local    -4.62021    -4.73863    -5.04781    -0.03531     0.23671     0.06525
  augment     0.23190     0.22620     0.21148    -0.00168     0.01127     0.00311
  Kinetic    18.96012    17.45676    13.53262    -0.44839     3.00485     0.82824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07369    -0.68571    -2.28311    -0.18249     1.22321     0.33716
  in kB      -0.11806    -1.09863    -3.65795    -0.29239     1.95980     0.54019
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.114      -1.044      -3.639      -0.277       1.992       0.549

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.229E+01 0.831E+01 -.153E+02   -.231E+01 -.837E+01 0.155E+02   0.446E+00 0.162E+01 -.299E+01   0.287E-05 0.107E-04 -.321E-04
   -.229E+01 -.831E+01 0.153E+02   0.231E+01 0.837E+01 -.155E+02   -.446E+00 -.162E+01 0.299E+01   -.596E-05 -.198E-04 0.476E-04
 -----------------------------------------------------------------------------------------------
   0.505E-05 0.147E-04 -.231E-04   0.000E+00 0.000E+00 0.000E+00   0.100E-05 0.219E-05 -.117E-05   -.309E-05 -.910E-05 0.154E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94145      4.78758      5.39237         0.430431      1.561349     -2.884345
      5.05855      5.21242      4.60763        -0.430428     -1.561341      2.884336
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000008     -0.000009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440186 eV

  energy  without entropy=       -6.48440186  energy(sigma->0) =       -6.48440186
 d Force =-0.2139001E-05[-0.433E-03, 0.429E-03]  d Energy =-0.2058756E-05-0.802E-07
 d Force =-0.1161570E-04[ 0.230E-02,-0.232E-02]  d Ewald  =-0.1161697E-04 0.127E-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  =        -6.484402  see above
  kinetic energy EKIN   =         0.024341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.46 K)
  nose potential ES     =        -0.000027
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0728: real time      0.0728
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3409: real time      1.3430


--------------------------------------- Ionic step      152  -------------------------------------------




--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    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      0.1190: real time      0.1190
    MIXING:  cpu time      0.1191: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4227: real time      0.4228

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1652901E-04  (-0.1521334E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355574 magnetization 

 Broyden mixing:
  rms(total) = 0.38370E-04    rms(broyden)= 0.38339E-04
  rms(prec ) = 0.10006E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292835
  -Hartree energ DENC   =       -24.94287805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97590538
  PAW double counting   =        15.51032993      -15.54615872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31819845
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438513 eV

  energy without entropy =       -6.48438513  energy(sigma->0) =       -6.48438513


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    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      0.1195: real time      0.1195
    MIXING:  cpu time      0.1177: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      0.4026: real time      0.4027

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2613586E-05  (-0.1010039E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355574 magnetization 

 Broyden mixing:
  rms(total) = 0.26186E-04    rms(broyden)= 0.26184E-04
  rms(prec ) = 0.83260E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0860
  2.0860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292835
  -Hartree energ DENC   =       -24.94311157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97592721
  PAW double counting   =        15.51030217      -15.54613116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31798917
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438774 eV

  energy without entropy =       -6.48438774  energy(sigma->0) =       -6.48438774


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    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      0.1291: real time      0.1292
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4134: real time      0.4136

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6664687E-05  (-0.6809813E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.15055E-04    rms(broyden)= 0.15054E-04
  rms(prec ) = 0.49194E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7876
  1.2011  2.3741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292835
  -Hartree energ DENC   =       -24.94359706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596022
  PAW double counting   =        15.50985233      -15.54568145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31754321
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439440 eV

  energy without entropy =       -6.48439440  energy(sigma->0) =       -6.48439440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0664: 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      0.1251: real time      0.1251
    MIXING:  cpu time      0.1212: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4180: real time      0.4182

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3635171E-05  (-0.3574009E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.12487E-04    rms(broyden)= 0.12486E-04
  rms(prec ) = 0.27059E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6416
  4.6890  0.9466  2.2893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292835
  -Hartree energ DENC   =       -24.94388744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597525
  PAW double counting   =        15.50962460      -15.54545350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727173
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439804 eV

  energy without entropy =       -6.48439804  energy(sigma->0) =       -6.48439804


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0661: 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      0.1175: real time      0.1175
    MIXING:  cpu time      0.1221: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4115: real time      0.4117

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1792649E-05  (-0.3211870E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.53892E-05    rms(broyden)= 0.53889E-05
  rms(prec ) = 0.95099E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7993
  5.8056  1.0163  2.1877  2.1877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292835
  -Hartree energ DENC   =       -24.94406179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597934
  PAW double counting   =        15.50954065      -15.54536910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710371
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439983 eV

  energy without entropy =       -6.48439983  energy(sigma->0) =       -6.48439983


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    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
    --------------------------------------------
      LOOP:  cpu time      0.1718: real time      0.1718

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3937838E-06  (-0.3114522E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292835
  -Hartree energ DENC   =       -24.94405432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597693
  PAW double counting   =        15.50960752      -15.54543596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710918
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440023 eV

  energy without entropy =       -6.48440023  energy(sigma->0) =       -6.48440023


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4133     alpha+bet : -0.0552

 val. band max:       -9.6585545881   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064786660   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520759221
 Fermi energy:        -9.5845145974

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2065      0.00000
      3      -0.1783      0.00000
      4       0.8902      0.00000
      5       0.9002      0.00000
      6       1.3432      0.00000
      7       1.3543      0.00000
      8       1.3798      0.00000
      9       1.7299      0.00000
     10       2.2355      0.00000
     11       2.2415      0.00000
     12       2.6468      0.00000
     13       2.6685      0.00000
     14       2.7212      0.00000
     15       2.8322      0.00000
     16       2.8552      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.005  -0.001
 -4.032  -6.860  -0.005   0.009  -0.001
 -0.002  -0.005  -0.342  -0.004   0.001
  0.005   0.009  -0.004  -0.335  -0.001
 -0.001  -0.001   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.112  -0.216   0.031
 -0.368   0.054  -0.016   0.032  -0.005
  0.112  -0.016   0.005  -0.010   0.001
 -0.216   0.032  -0.010   0.019  -0.003
  0.031  -0.005   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1488: real time      0.1488
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1114: real time      0.1114
    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      -2.48039     0.62764     9.70567     0.91968    -6.41476    -1.76862
  Hartree     7.46951     7.98476     9.48976     0.14928    -1.04115    -0.28706
  E(xc)      -5.60673    -5.56159    -5.42974     0.01347    -0.09396    -0.02590
  Local     -14.04256   -16.75660   -24.68384    -0.79768     5.56364     1.53397
  n-local    -4.61966    -4.73097    -5.05612    -0.03320     0.23166     0.06388
  augment     0.23193     0.22658     0.21108    -0.00158     0.01103     0.00304
  Kinetic    18.96768    17.55471    13.42762    -0.42155     2.94065     0.81074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07048    -0.64572    -2.32582    -0.17157     1.19711     0.33005
  in kB      -0.11292    -1.03455    -3.72637    -0.27489     1.91798     0.52879
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.109      -0.979      -3.708      -0.260       1.950       0.538

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.222E+01 0.805E+01 -.155E+02   -.224E+01 -.811E+01 0.156E+02   0.433E+00 0.157E+01 -.302E+01   -.103E-05 -.340E-05 0.575E-05
   -.222E+01 -.805E+01 0.155E+02   0.224E+01 0.811E+01 -.156E+02   -.433E+00 -.157E+01 0.302E+01   -.206E-05 -.724E-05 0.150E-04
 -----------------------------------------------------------------------------------------------
   0.394E-05 0.128E-04 -.246E-04   0.000E+00 0.000E+00 0.000E+00   0.504E-06 0.126E-05 -.207E-05   -.309E-05 -.106E-04 0.208E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94322      4.79406      5.39606         0.417398      1.513764     -2.911594
      5.05678      5.20594      4.60394        -0.417397     -1.513761      2.911588
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003     -0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440023 eV

  energy  without entropy=       -6.48440023  energy(sigma->0) =       -6.48440023
 d Force =-0.1979688E-05[-0.434E-03, 0.430E-03]  d Energy =-0.1639378E-05-0.340E-06
 d Force =-0.1197144E-04[ 0.230E-02,-0.233E-02]  d Ewald  =-0.1197278E-04 0.134E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1540: real time      0.1541


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484400  see above
  kinetic energy EKIN   =         0.024428
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.47 K)
  nose potential ES     =        -0.000121
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.005
    WAVPRE:  cpu time      0.0730: real time      0.0730
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      2.9902: real time      2.9927


--------------------------------------- Ionic step      153  -------------------------------------------




--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0756
    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      0.1175: real time      0.1175
    MIXING:  cpu time      0.1192: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4214: real time      0.4216

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3291862E-05  (-0.1040763E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.31457E-04    rms(broyden)= 0.31431E-04
  rms(prec ) = 0.44543E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294064
  -Hartree energ DENC   =       -24.94439263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601328
  PAW double counting   =        15.50997675      -15.54580552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31681548
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439654 eV

  energy without entropy =       -6.48439654  energy(sigma->0) =       -6.48439654


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1802: real time      0.1803

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5055606E-06  (-0.2575806E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294064
  -Hartree energ DENC   =       -24.94427731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599782
  PAW double counting   =        15.50998288      -15.54581128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31691622
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439705 eV

  energy without entropy =       -6.48439705  energy(sigma->0) =       -6.48439705


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0600
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4083     alpha+bet : -0.0552

 val. band max:       -9.6584581110   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2066850213   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4517730898
 Fermi energy:        -9.5843614171

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2067      0.00000
      3      -0.1734      0.00000
      4       0.8945      0.00000
      5       0.9078      0.00000
      6       1.3460      0.00000
      7       1.3579      0.00000
      8       1.3840      0.00000
      9       1.7234      0.00000
     10       2.2409      0.00000
     11       2.2483      0.00000
     12       2.6418      0.00000
     13       2.6757      0.00000
     14       2.7383      0.00000
     15       2.8303      0.00000
     16       2.8649      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.005  -0.001
 -4.032  -6.860  -0.005   0.010  -0.001
 -0.002  -0.005  -0.342  -0.004   0.001
  0.005   0.010  -0.004  -0.335  -0.001
 -0.001  -0.001   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.109  -0.218   0.030
 -0.368   0.054  -0.016   0.032  -0.004
  0.109  -0.016   0.005  -0.009   0.001
 -0.218   0.032  -0.009   0.019  -0.003
  0.030  -0.004   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1438: real time      0.1439
    FORLOC:  cpu time      0.0104: real time      0.0104
    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      0.1201: real time      0.1202
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.49628     0.41698     9.93224     0.86230    -6.26692    -1.72830
  Hartree     7.46686     7.94982     9.52729     0.13997    -1.01716    -0.28052
  E(xc)      -5.60699    -5.56467    -5.42648     0.01263    -0.09180    -0.02532
  Local     -14.02867   -16.57263   -24.88164    -0.74791     5.43542     1.49900
  n-local    -4.61908    -4.72342    -5.06422    -0.03112     0.22632     0.06242
  augment     0.23195     0.22697     0.21069    -0.00149     0.01078     0.00297
  Kinetic    18.97485    17.65040    13.32461    -0.39525     2.87289     0.79226
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06762    -0.60680    -2.36777    -0.16087     1.16952     0.32252
  in kB      -0.10834    -0.97220    -3.79359    -0.25774     1.87378     0.51674
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.104      -0.915      -3.776      -0.242       1.905       0.525

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.215E+01 0.780E+01 -.156E+02   -.217E+01 -.785E+01 0.157E+02   0.419E+00 0.152E+01 -.305E+01   -.510E-05 -.147E-04 0.128E-04
   -.215E+01 -.780E+01 0.156E+02   0.217E+01 0.785E+01 -.157E+02   -.419E+00 -.152E+01 0.305E+01   -.982E-05 -.324E-04 0.636E-04
 -----------------------------------------------------------------------------------------------
   0.176E-04 0.558E-04 -.110E-03   0.000E+00 0.000E+00 0.000E+00   0.195E-05 0.377E-05 -.649E-05   -.149E-04 -.471E-04 0.764E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94502      4.80062      5.39965         0.404214      1.465578     -2.937951
      5.05498      5.19938      4.60035        -0.404209     -1.465566      2.937911
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000012     -0.000040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439705 eV

  energy  without entropy=       -6.48439705  energy(sigma->0) =       -6.48439705
 d Force =-0.1823855E-05[-0.436E-03, 0.432E-03]  d Energy =-0.3180086E-05 0.136E-05
 d Force =-0.1228371E-04[ 0.231E-02,-0.234E-02]  d Ewald  =-0.1228511E-04 0.139E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1544: real time      0.1544


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484397  see above
  kinetic energy EKIN   =         0.024537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.74 K)
  nose potential ES     =        -0.000239
  nose kinetic   EPS    =         0.000020
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3450: real time      1.3471


--------------------------------------- Ionic step      154  -------------------------------------------




--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0752
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1176: real time      0.1176
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4352: real time      0.4353

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1079925E-05  (-0.1067153E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.22308E-04    rms(broyden)= 0.22242E-04
  rms(prec ) = 0.46189E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85295319
  -Hartree energ DENC   =       -24.94445485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599887
  PAW double counting   =        15.51061063      -15.54643816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31675156
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439546 eV

  energy without entropy =       -6.48439546  energy(sigma->0) =       -6.48439546


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0555
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1640: real time      0.1641

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3160540E-06  (-0.2200897E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85295319
  -Hartree energ DENC   =       -24.94445551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600384
  PAW double counting   =        15.51074874      -15.54657671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31675574
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439578 eV

  energy without entropy =       -6.48439578  energy(sigma->0) =       -6.48439578


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0598
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.3970     alpha+bet : -0.0552

 val. band max:       -9.6583778695   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2067596396   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4516182299
 Fermi energy:        -9.5842665480

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2068      0.00000
      3      -0.1654      0.00000
      4       0.8960      0.00000
      5       0.9078      0.00000
      6       1.3526      0.00000
      7       1.3663      0.00000
      8       1.4084      0.00000
      9       1.7411      0.00000
     10       2.2603      0.00000
     11       2.2682      0.00000
     12       2.6474      0.00000
     13       2.6809      0.00000
     14       2.7403      0.00000
     15       2.8425      0.00000
     16       2.8675      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.005  -0.001
 -4.032  -6.860  -0.005   0.010  -0.001
 -0.002  -0.005  -0.342  -0.004   0.001
  0.005   0.010  -0.004  -0.335  -0.001
 -0.001  -0.001   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.105  -0.220   0.029
 -0.368   0.054  -0.015   0.032  -0.004
  0.105  -0.015   0.004  -0.009   0.001
 -0.220   0.032  -0.009   0.019  -0.003
  0.029  -0.004   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1468: real time      0.1469
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1107: real time      0.1107
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1212: real time      0.1212
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.51183     0.21084    10.15394     0.80615    -6.11138    -1.68586
  Hartree     7.46426     7.91563     9.56402     0.13086    -0.99191    -0.27363
  E(xc)      -5.60722    -5.56768    -5.42326     0.01181    -0.08952    -0.02469
  Local     -14.01507   -16.39261   -25.07520    -0.69920     5.30051     1.46219
  n-local    -4.61851    -4.71603    -5.07216    -0.02909     0.22070     0.06089
  augment     0.23197     0.22733     0.21031    -0.00139     0.01051     0.00290
  Kinetic    18.98189    17.74409    13.22378    -0.36951     2.80159     0.77281
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06478    -0.56868    -2.40883    -0.15038     1.14050     0.31461
  in kB      -0.10379    -0.91113    -3.85937    -0.24094     1.82728     0.50405
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.099      -0.853      -3.843      -0.225       1.858       0.512

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.208E+01 0.754E+01 -.158E+02   -.209E+01 -.759E+01 0.159E+02   0.405E+00 0.147E+01 -.307E+01   0.815E-05 0.324E-04 -.693E-04
   -.208E+01 -.754E+01 0.158E+02   0.209E+01 0.759E+01 -.159E+02   -.405E+00 -.147E+01 0.307E+01   0.240E-05 0.109E-04 -.785E-05
 -----------------------------------------------------------------------------------------------
   -.130E-04 -.501E-04 0.104E-03   0.000E+00 0.000E+00 0.000E+00   -.763E-06 -.396E-05 0.837E-05   0.105E-04 0.433E-04 -.771E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94683      4.80724      5.40314         0.390881      1.416813     -2.963485
      5.05317      5.19276      4.59686        -0.390884     -1.416823      2.963521
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000011      0.000036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439578 eV

  energy  without entropy=       -6.48439578  energy(sigma->0) =       -6.48439578
 d Force =-0.1918204E-05[-0.438E-03, 0.434E-03]  d Energy =-0.1269431E-05-0.649E-06
 d Force =-0.1255059E-04[ 0.232E-02,-0.235E-02]  d Ewald  =-0.1255204E-04 0.145E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1540: real time      0.1540


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484396  see above
  kinetic energy EKIN   =         0.024668
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.26 K)
  nose potential ES     =        -0.000378
  nose kinetic   EPS    =         0.000026
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 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      0.0734: real time      0.0734
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3460: real time      1.3478


--------------------------------------- Ionic step      155  -------------------------------------------




--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    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      0.1191: real time      0.1191
    MIXING:  cpu time      0.1195: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4233: real time      0.4235

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1449487E-05  (-0.1059501E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.16654E-04    rms(broyden)= 0.16584E-04
  rms(prec ) = 0.52153E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85296596
  -Hartree energ DENC   =       -24.94456383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600259
  PAW double counting   =        15.51164672      -15.54747466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31665722
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439401 eV

  energy without entropy =       -6.48439401  energy(sigma->0) =       -6.48439401


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    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      0.1798: real time      0.1799

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9130887E-07  (-0.9736425E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85296596
  -Hartree energ DENC   =       -24.94449367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599792
  PAW double counting   =        15.51162864      -15.54745661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31672276
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439410 eV

  energy without entropy =       -6.48439410  energy(sigma->0) =       -6.48439410


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0598
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.3979     alpha+bet : -0.0552

 val. band max:       -9.6583613811   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2066289764   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4517324047
 Fermi energy:        -9.5842686934

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2066      0.00000
      3      -0.1678      0.00000
      4       0.8930      0.00000
      5       0.9013      0.00000
      6       1.3440      0.00000
      7       1.3608      0.00000
      8       1.4124      0.00000
      9       1.7567      0.00000
     10       2.2641      0.00000
     11       2.2695      0.00000
     12       2.6587      0.00000
     13       2.6786      0.00000
     14       2.7305      0.00000
     15       2.8408      0.00000
     16       2.8643      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.005  -0.001
 -4.032  -6.860  -0.004   0.010  -0.001
 -0.002  -0.004  -0.342  -0.004   0.001
  0.005   0.010  -0.004  -0.335  -0.001
 -0.001  -0.001   0.001  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368   0.102  -0.222   0.028
 -0.368   0.054  -0.015   0.032  -0.004
  0.102  -0.015   0.004  -0.009   0.001
 -0.222   0.032  -0.009   0.020  -0.002
  0.028  -0.004   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1374: real time      0.1374
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0164: real time      0.0164
    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      -2.52703     0.00944    10.37055     0.75127    -5.94821    -1.64132
  Hartree     7.46172     7.88222     9.59992     0.12195    -0.96542    -0.26640
  E(xc)      -5.60744    -5.57060    -5.42010     0.01100    -0.08712    -0.02404
  Local     -14.00179   -16.21672   -25.26434    -0.65160     5.15897     1.42356
  n-local    -4.61796    -4.70882    -5.07991    -0.02711     0.21481     0.05928
  augment     0.23199     0.22768     0.20995    -0.00129     0.01023     0.00282
  Kinetic    18.98876    17.83563    13.12527    -0.34435     2.72677     0.75239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06200    -0.53143    -2.44893    -0.14013     1.11002     0.30629
  in kB      -0.09933    -0.85145    -3.92361    -0.22452     1.77845     0.49074
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.095      -0.792      -3.908      -0.208       1.808       0.499

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.201E+01 0.728E+01 -.159E+02   -.202E+01 -.733E+01 0.160E+02   0.391E+00 0.142E+01 -.310E+01   0.259E-06 0.137E-05 -.233E-05
   -.201E+01 -.728E+01 0.159E+02   0.202E+01 0.733E+01 -.160E+02   -.391E+00 -.142E+01 0.310E+01   -.541E-05 -.195E-04 0.592E-04
 -----------------------------------------------------------------------------------------------
   0.776E-05 0.286E-04 -.780E-04   0.000E+00 0.000E+00 0.000E+00   -.820E-08 0.380E-06 -.716E-05   -.516E-05 -.181E-04 0.568E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94866      4.81395      5.40651         0.377390      1.367486     -2.988284
      5.05134      5.18605      4.59349        -0.377387     -1.367475      2.988256
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000011     -0.000028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439410 eV

  energy  without entropy=       -6.48439410  energy(sigma->0) =       -6.48439410
 d Force =-0.2403514E-05[-0.441E-03, 0.437E-03]  d Energy =-0.1674232E-05-0.729E-06
 d Force =-0.1276995E-04[ 0.234E-02,-0.236E-02]  d Ewald  =-0.1277145E-04 0.150E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1547: real time      0.1548


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484394  see above
  kinetic energy EKIN   =         0.024818
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.99 K)
  nose potential ES     =        -0.000537
  nose kinetic   EPS    =         0.000033
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0766: real time      0.0766
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3457: real time      1.3474


--------------------------------------- Ionic step      156  -------------------------------------------




--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1260: real time      0.1261
    MIXING:  cpu time      0.1173: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time      0.4427: real time      0.4428

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5039357E-05  (-0.1077158E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.32538E-04    rms(broyden)= 0.32503E-04
  rms(prec ) = 0.49618E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85297890
  -Hartree energ DENC   =       -24.94383599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594454
  PAW double counting   =        15.51269872      -15.54852650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31733506
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438897 eV

  energy without entropy =       -6.48438897  energy(sigma->0) =       -6.48438897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1651: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6037656E-06  (-0.1735883E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85297890
  -Hartree energ DENC   =       -24.94393419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595829
  PAW double counting   =        15.51279544      -15.54862355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725089
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438957 eV

  energy without entropy =       -6.48438957  energy(sigma->0) =       -6.48438957


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4218     alpha+bet : -0.0552

 val. band max:       -9.6586254475   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055454186   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4530800289
 Fermi energy:        -9.5846257529

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2055      0.00000
      3      -0.1883      0.00000
      4       0.8814      0.00000
      5       0.8851      0.00000
      6       1.2890      0.00000
      7       1.3542      0.00000
      8       1.4055      0.00000
      9       1.7506      0.00000
     10       2.2343      0.00000
     11       2.2492      0.00000
     12       2.6578      0.00000
     13       2.6668      0.00000
     14       2.6978      0.00000
     15       2.7859      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
 -2.340  -4.032  -0.002   0.005  -0.001
 -4.032  -6.860  -0.004   0.010  -0.001
 -0.002  -0.004  -0.342  -0.004   0.000
  0.005   0.010  -0.004  -0.335  -0.001
 -0.001  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.098  -0.224   0.027
 -0.368   0.054  -0.014   0.033  -0.004
  0.098  -0.014   0.004  -0.009   0.001
 -0.224   0.033  -0.009   0.020  -0.002
  0.027  -0.004   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1376: real time      0.1377
    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      0.1112
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1192: real time      0.1193
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.54186    -0.18700    10.58184     0.69773    -5.77746    -1.59470
  Hartree     7.45932     7.84971     9.63503     0.11326    -0.93771    -0.25883
  E(xc)      -5.60760    -5.57340    -5.41699     0.01022    -0.08462    -0.02336
  Local     -13.98888   -16.04524   -25.44896    -0.60517     5.01090     1.38313
  n-local    -4.61746    -4.70181    -5.08751    -0.02517     0.20865     0.05760
  augment     0.23201     0.22801     0.20959    -0.00119     0.00993     0.00274
  Kinetic    18.99568    17.92511    13.02931    -0.31981     2.64849     0.73102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05906    -0.49488    -2.48794    -0.13013     1.07817     0.29760
  in kB      -0.09462    -0.79289    -3.98611    -0.20849     1.72742     0.47681
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.090      -0.732      -3.972      -0.192       1.757       0.485

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.194E+01 0.701E+01 -.160E+02   -.195E+01 -.706E+01 0.161E+02   0.377E+00 0.137E+01 -.312E+01   0.713E-05 0.213E-04 -.563E-04
   -.194E+01 -.701E+01 0.160E+02   0.195E+01 0.706E+01 -.161E+02   -.377E+00 -.137E+01 0.312E+01   0.968E-05 0.322E-04 -.940E-04
 -----------------------------------------------------------------------------------------------
   -.235E-04 -.863E-04 0.202E-03   0.000E+00 0.000E+00 0.000E+00   -.121E-05 -.500E-05 0.141E-04   0.168E-04 0.535E-04 -.150E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95052      4.82073      5.40977         0.363733      1.317616     -3.012273
      5.04948      5.17927      4.59023        -0.363741     -1.317653      3.012338
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008     -0.000038      0.000066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438957 eV

  energy  without entropy=       -6.48438957  energy(sigma->0) =       -6.48438957
 d Force =-0.2983099E-05[-0.445E-03, 0.439E-03]  d Energy =-0.4526900E-05 0.154E-05
 d Force =-0.1293951E-04[ 0.235E-02,-0.238E-02]  d Ewald  =-0.1294106E-04 0.154E-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  =        -6.484390  see above
  kinetic energy EKIN   =         0.024984
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.92 K)
  nose potential ES     =        -0.000713
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3449: real time      1.3469


--------------------------------------- Ionic step      157  -------------------------------------------




--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0752
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1281: real time      0.1281
    MIXING:  cpu time      0.1190: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4380: real time      0.4381

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6756077E-05  (-0.1059101E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355561 magnetization 

 Broyden mixing:
  rms(total) = 0.50434E-04    rms(broyden)= 0.50403E-04
  rms(prec ) = 0.76289E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299196
  -Hartree energ DENC   =       -24.94368456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596059
  PAW double counting   =        15.51413511      -15.54996439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31750735
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438221 eV

  energy without entropy =       -6.48438221  energy(sigma->0) =       -6.48438221


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1257: real time      0.1258
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4075: real time      0.4076

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1216731E-05  (-0.3919290E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.25670E-04    rms(broyden)= 0.25666E-04
  rms(prec ) = 0.46909E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2223
  1.2223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299196
  -Hartree energ DENC   =       -24.94355979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593580
  PAW double counting   =        15.51385917      -15.54968743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31760957
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438343 eV

  energy without entropy =       -6.48438343  energy(sigma->0) =       -6.48438343


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1207: real time      0.1207
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4210: real time      0.4211

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1140884E-05  (-0.6797691E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.10115E-04    rms(broyden)= 0.10114E-04
  rms(prec ) = 0.30132E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3777
  1.0417  1.7137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299196
  -Hartree energ DENC   =       -24.94367879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594728
  PAW double counting   =        15.51391637      -15.54974474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31750307
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438457 eV

  energy without entropy =       -6.48438457  energy(sigma->0) =       -6.48438457


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0574: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1193: real time      0.1193
    MIXING:  cpu time      0.1215: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4202: real time      0.4204

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1179420E-05  (-0.4892300E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.62252E-05    rms(broyden)= 0.62243E-05
  rms(prec ) = 0.21553E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8274
  1.0915  2.7240  1.6666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299196
  -Hartree energ DENC   =       -24.94380441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595841
  PAW double counting   =        15.51391992      -15.54974840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31738966
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438575 eV

  energy without entropy =       -6.48438575  energy(sigma->0) =       -6.48438575


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1218: real time      0.1219
    MIXING:  cpu time      0.1237: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4240: real time      0.4240

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1704064E-05  (-0.2387853E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.19201E-05    rms(broyden)= 0.19199E-05
  rms(prec ) = 0.55630E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3408
  5.6286  1.6238  0.9361  1.1747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299196
  -Hartree energ DENC   =       -24.94403130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597447
  PAW double counting   =        15.51382936      -15.54965765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438746 eV

  energy without entropy =       -6.48438746  energy(sigma->0) =       -6.48438746


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    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      0.1655: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4491024E-07  (-0.1264020E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299196
  -Hartree energ DENC   =       -24.94404519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597471
  PAW double counting   =        15.51381365      -15.54964191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716715
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438750 eV

  energy without entropy =       -6.48438750  energy(sigma->0) =       -6.48438750


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4176     alpha+bet : -0.0552

 val. band max:       -9.6585835765   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2060629703   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4525206062
 Fermi energy:        -9.5845726447

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2061      0.00000
      3      -0.1818      0.00000
      4       0.8883      0.00000
      5       0.8955      0.00000
      6       1.3362      0.00000
      7       1.3542      0.00000
      8       1.3755      0.00000
      9       1.7280      0.00000
     10       2.2302      0.00000
     11       2.2352      0.00000
     12       2.6486      0.00000
     13       2.6640      0.00000
     14       2.7141      0.00000
     15       2.8283      0.00000
     16       2.8503      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.005  -0.001
 -4.032  -6.860  -0.004   0.010  -0.001
 -0.002  -0.004  -0.342  -0.004   0.000
  0.005   0.010  -0.004  -0.335  -0.001
 -0.001  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.094  -0.226   0.026
 -0.368   0.054  -0.014   0.033  -0.004
  0.094  -0.014   0.004  -0.008   0.001
 -0.226   0.033  -0.008   0.020  -0.002
  0.026  -0.004   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1347: real time      0.1348
    FORLOC:  cpu time      0.0094: real time      0.0095
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1259: real time      0.1260
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.55631    -0.37827    10.78757     0.64560    -5.59923    -1.54602
  Hartree     7.45692     7.81800     9.66912     0.10480    -0.90879    -0.25093
  E(xc)      -5.60783    -5.57620    -5.41402     0.00945    -0.08201    -0.02264
  Local     -13.97627   -15.87822   -25.62858    -0.55995     4.85632     1.34090
  n-local    -4.61693    -4.69496    -5.09487    -0.02329     0.20221     0.05584
  augment     0.23203     0.22832     0.20925    -0.00110     0.00962     0.00265
  Kinetic    19.00221    18.01202    12.93578    -0.29591     2.56680     0.70871
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05644    -0.45957    -2.52601    -0.12040     1.04492     0.28851
  in kB      -0.09042    -0.73632    -4.04711    -0.19291     1.67414     0.46225
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.086      -0.674      -4.034      -0.176       1.703       0.470

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.186E+01 0.674E+01 -.161E+02   -.188E+01 -.679E+01 0.163E+02   0.363E+00 0.131E+01 -.315E+01   0.207E-06 0.132E-05 -.492E-05
   -.186E+01 -.674E+01 0.161E+02   0.188E+01 0.679E+01 -.163E+02   -.363E+00 -.131E+01 0.315E+01   -.676E-06 -.196E-05 0.625E-05
 -----------------------------------------------------------------------------------------------
   0.450E-06 0.897E-06 -.201E-05   0.000E+00 0.000E+00 0.000E+00   0.117E-06 0.249E-06 -.178E-06   -.468E-06 -.640E-06 0.133E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95239      4.82758      5.41292         0.349906      1.267188     -3.035440
      5.04761      5.17242      4.58708        -0.349906     -1.267188      3.035439
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438750 eV

  energy  without entropy=       -6.48438750  energy(sigma->0) =       -6.48438750
 d Force =-0.3439358E-05[-0.448E-03, 0.441E-03]  d Energy =-0.2073835E-05-0.137E-05
 d Force =-0.1305708E-04[ 0.237E-02,-0.239E-02]  d Ewald  =-0.1305867E-04 0.158E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1536: real time      0.1536


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484388  see above
  kinetic energy EKIN   =         0.025165
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.02 K)
  nose potential ES     =        -0.000903
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 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      0.0755: real time      0.0755
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      3.0183: real time      3.0209


--------------------------------------- Ionic step      158  -------------------------------------------




--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0752
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1261: real time      0.1261
    MIXING:  cpu time      0.1175: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time      0.4424: real time      0.4425

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.9157658E-05  (-0.1330841E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355575 magnetization 

 Broyden mixing:
  rms(total) = 0.39746E-04    rms(broyden)= 0.39719E-04
  rms(prec ) = 0.65564E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300508
  -Hartree energ DENC   =       -24.94423278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598721
  PAW double counting   =        15.51454483      -15.55037208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31699698
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437830 eV

  energy without entropy =       -6.48437830  energy(sigma->0) =       -6.48437830


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0555
    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      0.1188: real time      0.1189
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4025: real time      0.4027

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1363765E-05  (-0.5948615E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.19057E-04    rms(broyden)= 0.19054E-04
  rms(prec ) = 0.41496E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1815
  1.1815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300508
  -Hartree energ DENC   =       -24.94437043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601012
  PAW double counting   =        15.51484965      -15.55067776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31688275
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437966 eV

  energy without entropy =       -6.48437966  energy(sigma->0) =       -6.48437966


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1170: real time      0.1170
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4162: real time      0.4163

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1250580E-05  (-0.7289884E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.98002E-05    rms(broyden)= 0.97997E-05
  rms(prec ) = 0.28956E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4078
  1.0505  1.7652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300508
  -Hartree energ DENC   =       -24.94428021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599837
  PAW double counting   =        15.51478260      -15.55061068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31696250
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438091 eV

  energy without entropy =       -6.48438091  energy(sigma->0) =       -6.48438091


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1172: real time      0.1173
    MIXING:  cpu time      0.1239: real time      0.1240
    --------------------------------------------
      LOOP:  cpu time      0.4211: real time      0.4213

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1699949E-05  (-0.1399087E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.61433E-05    rms(broyden)= 0.61429E-05
  rms(prec ) = 0.16822E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0760
  3.5587  1.0921  1.5773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300508
  -Hartree energ DENC   =       -24.94414704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598153
  PAW double counting   =        15.51474020      -15.55056819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708063
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438261 eV

  energy without entropy =       -6.48438261  energy(sigma->0) =       -6.48438261


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    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      0.1202: real time      0.1202
    MIXING:  cpu time      0.1249: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      0.4167: real time      0.4168

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1576037E-05  (-0.4430408E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.17379E-05    rms(broyden)= 0.17377E-05
  rms(prec ) = 0.25671E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3279
  5.4635  1.7512  0.9445  1.1523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300508
  -Hartree energ DENC   =       -24.94402201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596779
  PAW double counting   =        15.51477724      -15.55060534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719338
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438419 eV

  energy without entropy =       -6.48438419  energy(sigma->0) =       -6.48438419


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1802: real time      0.1802

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1390376E-07  (-0.1307399E-10)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300508
  -Hartree energ DENC   =       -24.94402719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596889
  PAW double counting   =        15.51479495      -15.55062310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718926
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438420 eV

  energy without entropy =       -6.48438420  energy(sigma->0) =       -6.48438420


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4061     alpha+bet : -0.0552

 val. band max:       -9.6585946320   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2057931118   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4528015202
 Fermi energy:        -9.5845411613

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2058      0.00000
      3      -0.1739      0.00000
      4       0.8902      0.00000
      5       0.8954      0.00000
      6       1.3350      0.00000
      7       1.3609      0.00000
      8       1.4078      0.00000
      9       1.7509      0.00000
     10       2.2497      0.00000
     11       2.2574      0.00000
     12       2.6582      0.00000
     13       2.6692      0.00000
     14       2.7165      0.00000
     15       2.8347      0.00000
     16       2.8575      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.005  -0.001
 -4.032  -6.860  -0.004   0.010  -0.001
 -0.002  -0.004  -0.342  -0.004   0.000
  0.005   0.010  -0.004  -0.335  -0.001
 -0.001  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.090  -0.227   0.025
 -0.368   0.054  -0.013   0.033  -0.004
  0.090  -0.013   0.003  -0.008   0.001
 -0.227   0.033  -0.008   0.021  -0.002
  0.025  -0.004   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1380: real time      0.1387
    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      0.0161: real time      0.0161
    MIXING:  cpu time      0.1247: real time      0.1248
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.57035    -0.56410    10.98746     0.59493    -5.41361    -1.49530
  Hartree     7.45459     7.78719     9.70226     0.09657    -0.87866    -0.24270
  E(xc)      -5.60803    -5.57889    -5.41111     0.00871    -0.07929    -0.02190
  Local     -13.96400   -15.71595   -25.80314    -0.51600     4.69533     1.29691
  n-local    -4.61643    -4.68831    -5.10202    -0.02146     0.19551     0.05401
  augment     0.23205     0.22861     0.20892    -0.00101     0.00930     0.00256
  Kinetic    19.00860    18.09651    12.84491    -0.27269     2.48170     0.68546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05384    -0.42520    -2.56299    -0.11095     1.01028     0.27905
  in kB      -0.08626    -0.68125    -4.10636    -0.17776     1.61865     0.44709
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.081      -0.617      -4.094      -0.160       1.647       0.455

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 0.647E+01 -.163E+02   -.180E+01 -.652E+01 0.164E+02   0.348E+00 0.126E+01 -.317E+01   -.260E-06 -.105E-05 0.158E-05
   -.179E+01 -.647E+01 0.163E+02   0.180E+01 0.652E+01 -.164E+02   -.348E+00 -.126E+01 0.317E+01   0.142E-06 0.338E-06 -.267E-05
 -----------------------------------------------------------------------------------------------
   0.247E-06 0.574E-06 0.240E-06   0.000E+00 0.000E+00 0.000E+00   0.371E-07 0.125E-06 0.334E-06   -.118E-06 -.708E-06 -.109E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95429      4.83452      5.41596         0.335933      1.216226     -3.057757
      5.04571      5.16548      4.58404        -0.335932     -1.216226      3.057757
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438420 eV

  energy  without entropy=       -6.48438420  energy(sigma->0) =       -6.48438420
 d Force =-0.3539975E-05[-0.451E-03, 0.444E-03]  d Energy =-0.3298334E-05-0.242E-06
 d Force =-0.1312038E-04[ 0.239E-02,-0.241E-02]  d Ewald  =-0.1312199E-04 0.161E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1544: real time      0.1545


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484384  see above
  kinetic energy EKIN   =         0.025358
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.26 K)
  nose potential ES     =        -0.001104
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0762: real time      0.0763
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      3.0250: real time      3.0280


--------------------------------------- Ionic step      159  -------------------------------------------




--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1175: real time      0.1175
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4255: real time      0.4257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4062505E-05  (-0.1022895E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.13558E-04    rms(broyden)= 0.13470E-04
  rms(prec ) = 0.24716E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301821
  -Hartree energ DENC   =       -24.94409022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597615
  PAW double counting   =        15.51585336      -15.55168189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714217
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438013 eV

  energy without entropy =       -6.48438013  energy(sigma->0) =       -6.48438013


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1802: real time      0.1803

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2878695E-06  (-0.3887664E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301821
  -Hartree energ DENC   =       -24.94404484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596909
  PAW double counting   =        15.51575907      -15.55158734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718103
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438041 eV

  energy without entropy =       -6.48438041  energy(sigma->0) =       -6.48438041


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4161     alpha+bet : -0.0552

 val. band max:       -9.6585905142   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055324792   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4530580351
 Fermi energy:        -9.5845565825

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2055      0.00000
      3      -0.1833      0.00000
      4       0.8846      0.00000
      5       0.8875      0.00000
      6       1.2998      0.00000
      7       1.3580      0.00000
      8       1.4087      0.00000
      9       1.7532      0.00000
     10       2.2429      0.00000
     11       2.2543      0.00000
     12       2.6615      0.00000
     13       2.6674      0.00000
     14       2.7043      0.00000
     15       2.7983      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
 -2.340  -4.032  -0.002   0.005  -0.001
 -4.032  -6.860  -0.004   0.010  -0.001
 -0.002  -0.004  -0.342  -0.004   0.000
  0.005   0.010  -0.004  -0.334  -0.001
 -0.001  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.087  -0.229   0.024
 -0.368   0.054  -0.013   0.033  -0.003
  0.087  -0.013   0.003  -0.008   0.001
 -0.229   0.033  -0.008   0.021  -0.002
  0.024  -0.003   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1385: real time      0.1385
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1122: real time      0.1123
    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      -2.58398    -0.74425    11.18124     0.54579    -5.22070    -1.44258
  Hartree     7.45232     7.75731     9.73438     0.08859    -0.84735    -0.23414
  E(xc)      -5.60823    -5.58151    -5.40830     0.00799    -0.07647    -0.02113
  Local     -13.95210   -15.55863   -25.97235    -0.47338     4.52801     1.25119
  n-local    -4.61594    -4.68186    -5.10896    -0.01969     0.18854     0.05211
  augment     0.23206     0.22890     0.20860    -0.00093     0.00897     0.00247
  Kinetic    19.01478    18.17840    12.75679    -0.25016     2.39326     0.66129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05135    -0.39190    -2.59885    -0.10178     0.97427     0.26921
  in kB      -0.08227    -0.62789    -4.16381    -0.16307     1.56095     0.43132
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.077      -0.563      -4.152      -0.145       1.588       0.439

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.171E+01 0.620E+01 -.164E+02   -.172E+01 -.624E+01 0.165E+02   0.334E+00 0.121E+01 -.319E+01   -.204E-05 -.905E-05 0.220E-04
   -.171E+01 -.620E+01 0.164E+02   0.172E+01 0.624E+01 -.165E+02   -.334E+00 -.121E+01 0.319E+01   -.414E-05 -.159E-04 0.249E-04
 -----------------------------------------------------------------------------------------------
   0.715E-05 0.294E-04 -.621E-04   0.000E+00 0.000E+00 0.000E+00   0.660E-06 0.354E-05 -.417E-05   -.618E-05 -.250E-04 0.469E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95621      4.84153      5.41889         0.321821      1.164737     -3.079237
      5.04379      5.15847      4.58111        -0.321819     -1.164729      3.079218
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000008     -0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438041 eV

  energy  without entropy=       -6.48438041  energy(sigma->0) =       -6.48438041
 d Force =-0.2966886E-05[-0.454E-03, 0.448E-03]  d Energy =-0.3788539E-05 0.822E-06
 d Force =-0.1312733E-04[ 0.241E-02,-0.243E-02]  d Ewald  =-0.1312897E-04 0.164E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1531: real time      0.1531


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484380  see above
  kinetic energy EKIN   =         0.025561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.62 K)
  nose potential ES     =        -0.001314
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3445: real time      1.3463


--------------------------------------- Ionic step      160  -------------------------------------------




--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1175: real time      0.1175
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4369: real time      0.4372

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3374641E-05  (-0.8393840E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355563 magnetization 

 Broyden mixing:
  rms(total) = 0.14703E-04    rms(broyden)= 0.14600E-04
  rms(prec ) = 0.34975E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85303129
  -Hartree energ DENC   =       -24.94401506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596006
  PAW double counting   =        15.51653457      -15.55236253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721151
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437675 eV

  energy without entropy =       -6.48437675  energy(sigma->0) =       -6.48437675


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0432: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6446931E-06  (-0.3555735E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355563 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85303129
  -Hartree energ DENC   =       -24.94394730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594978
  PAW double counting   =        15.51643842      -15.55226604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726997
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437740 eV

  energy without entropy =       -6.48437740  energy(sigma->0) =       -6.48437740


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4201     alpha+bet : -0.0552

 val. band max:       -9.6586349827   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055331865   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4531017963
 Fermi energy:        -9.5846457479

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2055      0.00000
      3      -0.1873      0.00000
      4       0.8813      0.00000
      5       0.8852      0.00000
      6       1.2888      0.00000
      7       1.3547      0.00000
      8       1.4081      0.00000
      9       1.7522      0.00000
     10       2.2407      0.00000
     11       2.2527      0.00000
     12       2.6595      0.00000
     13       2.6676      0.00000
     14       2.7003      0.00000
     15       2.7875      0.00000
     16       2.8466      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.005  -0.001
 -4.032  -6.860  -0.004   0.010  -0.001
 -0.002  -0.004  -0.343  -0.003   0.000
  0.005   0.010  -0.003  -0.334  -0.001
 -0.001  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.083  -0.230   0.023
 -0.368   0.054  -0.012   0.034  -0.003
  0.083  -0.012   0.003  -0.008   0.001
 -0.230   0.034  -0.008   0.021  -0.002
  0.023  -0.003   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0094: real time      0.0094
    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      0.1221: 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      -2.59715    -0.91846    11.36864     0.49828    -5.02064    -1.38790
  Hartree     7.45014     7.72844     9.76546     0.08088    -0.81487    -0.22527
  E(xc)      -5.60840    -5.58402    -5.40555     0.00730    -0.07354    -0.02033
  Local     -13.94060   -15.40652   -26.13601    -0.43217     4.35449     1.20376
  n-local    -4.61548    -4.67563    -5.11568    -0.01797     0.18132     0.05013
  augment     0.23208     0.22920     0.20829    -0.00086     0.00864     0.00238
  Kinetic    19.02080    18.25762    12.67162    -0.22838     2.30155     0.63623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04886    -0.35961    -2.63349    -0.09292     0.93695     0.25901
  in kB      -0.07829    -0.57617    -4.21932    -0.14887     1.50115     0.41498
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.073      -0.509      -4.209      -0.131       1.528       0.422

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.164E+01 0.592E+01 -.165E+02   -.165E+01 -.596E+01 0.166E+02   0.319E+00 0.115E+01 -.322E+01   -.167E-05 -.969E-05 0.267E-04
   -.164E+01 -.592E+01 0.165E+02   0.165E+01 0.596E+01 -.166E+02   -.319E+00 -.115E+01 0.322E+01   0.209E-05 0.507E-05 -.390E-04
 -----------------------------------------------------------------------------------------------
   -.416E-05 -.470E-06 0.181E-04   0.000E+00 0.000E+00 0.000E+00   -.635E-06 0.132E-05 0.108E-05   0.425E-06 -.462E-05 -.123E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95815      4.84862      5.42170         0.307565      1.112691     -3.099883
      5.04185      5.15138      4.57830        -0.307570     -1.112695      3.099890
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000004      0.000007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437740 eV

  energy  without entropy=       -6.48437740  energy(sigma->0) =       -6.48437740
 d Force =-0.2035566E-05[-0.457E-03, 0.453E-03]  d Energy =-0.3017817E-05 0.982E-06
 d Force =-0.1307595E-04[ 0.243E-02,-0.245E-02]  d Ewald  =-0.1307760E-04 0.166E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1529: real time      0.1529


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484377  see above
  kinetic energy EKIN   =         0.025772
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.07 K)
  nose potential ES     =        -0.001528
  nose kinetic   EPS    =         0.000055
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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      0.0737: real time      0.0738
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3403: real time      1.3425


--------------------------------------- Ionic step      161  -------------------------------------------




--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1182: real time      0.1186
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4373: real time      0.4377

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1510901E-05  (-0.6964313E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.17507E-04    rms(broyden)= 0.17433E-04
  rms(prec ) = 0.41160E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304425
  -Hartree energ DENC   =       -24.94389780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593685
  PAW double counting   =        15.51704336      -15.55287058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31731774
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437524 eV

  energy without entropy =       -6.48437524  energy(sigma->0) =       -6.48437524


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1652: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6392226E-06  (-0.2500940E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304425
  -Hartree energ DENC   =       -24.94400163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595305
  PAW double counting   =        15.51718850      -15.55301615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723034
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437588 eV

  energy without entropy =       -6.48437588  energy(sigma->0) =       -6.48437588


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4201     alpha+bet : -0.0552

 val. band max:       -9.6586151677   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055238932   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4530912746
 Fermi energy:        -9.5846265944

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2055      0.00000
      3      -0.1874      0.00000
      4       0.8809      0.00000
      5       0.8849      0.00000
      6       1.2877      0.00000
      7       1.3541      0.00000
      8       1.4087      0.00000
      9       1.7519      0.00000
     10       2.2426      0.00000
     11       2.2538      0.00000
     12       2.6598      0.00000
     13       2.6678      0.00000
     14       2.7006      0.00000
     15       2.7865      0.00000
     16       2.8465      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.005  -0.000
 -4.032  -6.860  -0.003   0.010  -0.001
 -0.002  -0.003  -0.343  -0.003   0.000
  0.005   0.010  -0.003  -0.334  -0.001
 -0.000  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.079  -0.232   0.022
 -0.368   0.054  -0.012   0.034  -0.003
  0.079  -0.012   0.002  -0.007   0.001
 -0.232   0.034  -0.007   0.021  -0.002
  0.022  -0.003   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1120: real time      0.1121
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -2.60986    -1.08642    11.54933     0.45244    -4.81356    -1.33129
  Hartree     7.44804     7.70059     9.79541     0.07344    -0.78126    -0.21608
  E(xc)      -5.60859    -5.58646    -5.40293     0.00663    -0.07051    -0.01950
  Local     -13.92950   -15.25984   -26.29379    -0.39242     4.17489     1.15467
  n-local    -4.61503    -4.66962    -5.12216    -0.01631     0.17384     0.04809
  augment     0.23210     0.22950     0.20800    -0.00078     0.00829     0.00228
  Kinetic    19.02659    18.33399    12.58948    -0.20737     2.20662     0.61028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04651    -0.32852    -2.66692    -0.08437     0.89831     0.24845
  in kB      -0.07452    -0.52635    -4.27288    -0.13518     1.43925     0.39806
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.069      -0.458      -4.263      -0.117       1.465       0.405

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.156E+01 0.564E+01 -.166E+02   -.157E+01 -.568E+01 0.167E+02   0.304E+00 0.110E+01 -.324E+01   -.263E-05 -.105E-04 0.312E-04
   -.156E+01 -.564E+01 0.166E+02   0.157E+01 0.568E+01 -.167E+02   -.304E+00 -.110E+01 0.324E+01   0.439E-06 0.174E-05 -.302E-04
 -----------------------------------------------------------------------------------------------
   0.949E-06 0.605E-05 -.854E-06   0.000E+00 0.000E+00 0.000E+00   0.417E-06 0.188E-05 -.481E-06   -.219E-05 -.877E-05 0.960E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96011      4.85578      5.42439         0.293167      1.060062     -3.119707
      5.03989      5.14422      4.57561        -0.293168     -1.060063      3.119706
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437588 eV

  energy  without entropy=       -6.48437588  energy(sigma->0) =       -6.48437588
 d Force =-0.1333545E-05[-0.460E-03, 0.457E-03]  d Energy =-0.1516372E-05 0.183E-06
 d Force =-0.1296424E-04[ 0.245E-02,-0.247E-02]  d Ewald  =-0.1296590E-04 0.167E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1529: real time      0.1530


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484376  see above
  kinetic energy EKIN   =         0.025986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.55 K)
  nose potential ES     =        -0.001743
  nose kinetic   EPS    =         0.000054
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0006: real time      0.0014
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.013
    WAVPRE:  cpu time      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3388: real time      1.3413


--------------------------------------- Ionic step      162  -------------------------------------------




--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0763
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1192: real time      0.1192
    MIXING:  cpu time      0.1196: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4391: real time      0.4393

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2765009E-06  (-0.6820262E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.30143E-04    rms(broyden)= 0.30095E-04
  rms(prec ) = 0.41544E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85305705
  -Hartree energ DENC   =       -24.94446993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97602384
  PAW double counting   =        15.51812395      -15.55395341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31684343
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437552 eV

  energy without entropy =       -6.48437552  energy(sigma->0) =       -6.48437552


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1646: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1961937E-06  (-0.1343822E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85305705
  -Hartree energ DENC   =       -24.94424840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599197
  PAW double counting   =        15.51782890      -15.55365732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703434
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437571 eV

  energy without entropy =       -6.48437571  energy(sigma->0) =       -6.48437571


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4033     alpha+bet : -0.0552

 val. band max:       -9.6585171693   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2053060598   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4532111096
 Fermi energy:        -9.5843933366

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2053      0.00000
      3      -0.1697      0.00000
      4       0.8940      0.00000
      5       0.9008      0.00000
      6       1.3506      0.00000
      7       1.3641      0.00000
      8       1.3917      0.00000
      9       1.7385      0.00000
     10       2.2507      0.00000
     11       2.2575      0.00000
     12       2.6536      0.00000
     13       2.6743      0.00000
     14       2.7302      0.00000
     15       2.8413      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
 -2.340  -4.032  -0.002   0.005  -0.000
 -4.032  -6.860  -0.003   0.010  -0.001
 -0.002  -0.003  -0.343  -0.003   0.000
  0.005   0.010  -0.003  -0.334  -0.001
 -0.000  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.075  -0.233   0.021
 -0.368   0.054  -0.011   0.034  -0.003
  0.075  -0.011   0.002  -0.007   0.001
 -0.233   0.034  -0.007   0.022  -0.002
  0.021  -0.003   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1387: real time      0.1387
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1185: real time      0.1185
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.62209    -1.24787    11.72301     0.40838    -4.59965    -1.27281
  Hartree     7.44599     7.67381     9.82418     0.06629    -0.74655    -0.20658
  E(xc)      -5.60881    -5.58885    -5.40045     0.00598    -0.06737    -0.01864
  Local     -13.91882   -15.11886   -26.44541    -0.35420     3.98935     1.10394
  n-local    -4.61458    -4.66383    -5.12836    -0.01472     0.16611     0.04598
  augment     0.23212     0.22980     0.20771    -0.00070     0.00792     0.00219
  Kinetic    19.03206    18.40730    12.51049    -0.18718     2.10857     0.58347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04439    -0.29876    -2.69909    -0.07615     0.85839     0.23754
  in kB      -0.07112    -0.47867    -4.32441    -0.12201     1.37529     0.38058
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.066      -0.409      -4.316      -0.103       1.400       0.387

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 0.536E+01 -.167E+02   -.149E+01 -.540E+01 0.168E+02   0.289E+00 0.104E+01 -.326E+01   0.284E-05 0.101E-04 -.335E-04
   -.148E+01 -.536E+01 0.167E+02   0.149E+01 0.540E+01 -.168E+02   -.289E+00 -.104E+01 0.326E+01   -.221E-05 -.766E-05 0.399E-04
 -----------------------------------------------------------------------------------------------
   -.120E-06 -.496E-06 -.958E-05   0.000E+00 0.000E+00 0.000E+00   -.176E-06 -.116E-05 -.568E-06   0.627E-06 0.249E-05 0.636E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96210      4.86302      5.42697         0.278609      1.006816     -3.138603
      5.03790      5.13698      4.57303        -0.278609     -1.006815      3.138600
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437571 eV

  energy  without entropy=       -6.48437571  energy(sigma->0) =       -6.48437571
 d Force =-0.1317719E-05[-0.464E-03, 0.462E-03]  d Energy =-0.1665280E-06-0.115E-05
 d Force =-0.1279030E-04[ 0.247E-02,-0.249E-02]  d Ewald  =-0.1279197E-04 0.167E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1535: real time      0.1535


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484376  see above
  kinetic energy EKIN   =         0.026200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.04 K)
  nose potential ES     =        -0.001956
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 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      0.0740: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3414: real time      1.3432


--------------------------------------- Ionic step      163  -------------------------------------------




--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0740
    SETDIJ:  cpu time      0.0659: real time      0.0658
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1257: real time      0.1258
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4275: real time      0.4278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8186491E-05  (-0.8540701E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.13842E-04    rms(broyden)= 0.13743E-04
  rms(prec ) = 0.41834E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306961
  -Hartree energ DENC   =       -24.94410643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598528
  PAW double counting   =        15.51786664      -15.55369400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717485
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436733 eV

  energy without entropy =       -6.48436733  energy(sigma->0) =       -6.48436733


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1238: real time      0.1238
    MIXING:  cpu time      0.1177: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      0.4204: real time      0.4205

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1484956E-05  (-0.3208100E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.11349E-04    rms(broyden)= 0.11343E-04
  rms(prec ) = 0.35029E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6451
  1.6451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306961
  -Hartree energ DENC   =       -24.94410345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598436
  PAW double counting   =        15.51795545      -15.55378305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717816
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436882 eV

  energy without entropy =       -6.48436882  energy(sigma->0) =       -6.48436882


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1174: real time      0.1174
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4116: real time      0.4118

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4589030E-05  (-0.7817601E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.43265E-05    rms(broyden)= 0.43256E-05
  rms(prec ) = 0.11124E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3252
  0.9237  3.7267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306961
  -Hartree energ DENC   =       -24.94407238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597751
  PAW double counting   =        15.51813125      -15.55395964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720619
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437340 eV

  energy without entropy =       -6.48437340  energy(sigma->0) =       -6.48437340


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1808: real time      0.1809

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9934093E-06  (-0.2045052E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306961
  -Hartree energ DENC   =       -24.94404732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597326
  PAW double counting   =        15.51812721      -15.55395562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722797
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437440 eV

  energy without entropy =       -6.48437440  energy(sigma->0) =       -6.48437440


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4239     alpha+bet : -0.0552

 val. band max:       -9.6586139846   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2056560380   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4529579466
 Fermi energy:        -9.5846356675

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2057      0.00000
      3      -0.1874      0.00000
      4       0.8856      0.00000
      5       0.8893      0.00000
      6       1.3194      0.00000
      7       1.3537      0.00000
      8       1.3735      0.00000
      9       1.7269      0.00000
     10       2.2267      0.00000
     11       2.2298      0.00000
     12       2.6515      0.00000
     13       2.6592      0.00000
     14       2.7062      0.00000
     15       2.8128      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
 -2.340  -4.032  -0.002   0.005  -0.000
 -4.032  -6.860  -0.003   0.010  -0.001
 -0.002  -0.003  -0.343  -0.003   0.000
  0.005   0.010  -0.003  -0.334  -0.001
 -0.000  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.071  -0.235   0.020
 -0.368   0.054  -0.010   0.034  -0.003
  0.071  -0.010   0.002  -0.007   0.001
 -0.235   0.034  -0.007   0.022  -0.002
  0.020  -0.003   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1384: real time      0.1384
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1212: real time      0.1212
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.63380    -1.40249    11.88936     0.36617    -4.37911    -1.21250
  Hartree     7.44407     7.64820     9.85179     0.05944    -0.71075    -0.19680
  E(xc)      -5.60896    -5.59108    -5.39801     0.00536    -0.06414    -0.01776
  Local     -13.90861   -14.98386   -26.59072    -0.31759     3.79809     1.05163
  n-local    -4.61417    -4.65831    -5.13433    -0.01320     0.15815     0.04380
  augment     0.23213     0.23007     0.20743    -0.00063     0.00753     0.00209
  Kinetic    19.03746    18.47766    12.43490    -0.16783     2.00747     0.55583
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04214    -0.27005    -2.72985    -0.06827     0.81724     0.22629
  in kB      -0.06751    -0.43267    -4.37370    -0.10939     1.30936     0.36256
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.062      -0.362      -4.366      -0.090       1.333       0.369

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.140E+01 0.507E+01 -.168E+02   -.141E+01 -.511E+01 0.169E+02   0.274E+00 0.989E+00 -.327E+01   0.784E-06 0.268E-05 -.808E-05
   -.140E+01 -.507E+01 0.168E+02   0.141E+01 0.511E+01 -.169E+02   -.274E+00 -.989E+00 0.327E+01   -.101E-05 -.340E-05 0.112E-04
 -----------------------------------------------------------------------------------------------
   0.422E-06 0.121E-05 -.422E-05   0.000E+00 0.000E+00 0.000E+00   0.249E-07 0.945E-07 -.367E-06   -.227E-06 -.721E-06 0.315E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96410      4.87033      5.42942         0.263908      0.953056     -3.156675
      5.03590      5.12967      4.57058        -0.263908     -0.953055      3.156673
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437440 eV

  energy  without entropy=       -6.48437440  energy(sigma->0) =       -6.48437440
 d Force =-0.1782154E-05[-0.469E-03, 0.465E-03]  d Energy =-0.1315289E-05-0.467E-06
 d Force =-0.1255261E-04[ 0.249E-02,-0.251E-02]  d Ewald  =-0.1256417E-04 0.116E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1560: real time      0.1561


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484374  see above
  kinetic energy EKIN   =         0.026409
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.46 K)
  nose potential ES     =        -0.002164
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      2.1816: real time      2.1838


--------------------------------------- Ionic step      164  -------------------------------------------




--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0753
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1197: real time      0.1197
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4387: real time      0.4389

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6511698E-05  (-0.8306654E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.14978E-04    rms(broyden)= 0.14904E-04
  rms(prec ) = 0.40163E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308187
  -Hartree energ DENC   =       -24.94363645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97592941
  PAW double counting   =        15.51797481      -15.55380253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31760042
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436689 eV

  energy without entropy =       -6.48436689  energy(sigma->0) =       -6.48436689


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    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      0.1218: real time      0.1218
    MIXING:  cpu time      0.1203: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4070: real time      0.4072

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1657986E-05  (-0.4435027E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.10970E-04    rms(broyden)= 0.10964E-04
  rms(prec ) = 0.31616E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2233
  1.2233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308187
  -Hartree energ DENC   =       -24.94374486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594158
  PAW double counting   =        15.51803106      -15.55385906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31750557
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436855 eV

  energy without entropy =       -6.48436855  energy(sigma->0) =       -6.48436855


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1241: real time      0.1242
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4222: real time      0.4223

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1918436E-05  (-0.1038149E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.60041E-05    rms(broyden)= 0.60033E-05
  rms(prec ) = 0.18961E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8288
  1.0627  2.5949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308187
  -Hartree energ DENC   =       -24.94391154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595946
  PAW double counting   =        15.51810660      -15.55393485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31735844
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437047 eV

  energy without entropy =       -6.48437047  energy(sigma->0) =       -6.48437047


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0668: real time      0.0674
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1165: real time      0.1165
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4174: real time      0.4180

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1626749E-05  (-0.2008615E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.42784E-05    rms(broyden)= 0.42781E-05
  rms(prec ) = 0.69598E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7996
  5.1777  1.0202  2.2009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308187
  -Hartree energ DENC   =       -24.94407057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597516
  PAW double counting   =        15.51811984      -15.55394815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721667
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437210 eV

  energy without entropy =       -6.48437210  energy(sigma->0) =       -6.48437210


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1646: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1924304E-06  (-0.3183231E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308187
  -Hartree energ DENC   =       -24.94405748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597081
  PAW double counting   =        15.51802215      -15.55385016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722592
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437229 eV

  energy without entropy =       -6.48437229  energy(sigma->0) =       -6.48437229


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4153     alpha+bet : -0.0552

 val. band max:       -9.6586129584   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2054382811   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4531746774
 Fermi energy:        -9.5846007424

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2054      0.00000
      3      -0.1809      0.00000
      4       0.8879      0.00000
      5       0.8906      0.00000
      6       1.3276      0.00000
      7       1.3570      0.00000
      8       1.3890      0.00000
      9       1.7406      0.00000
     10       2.2374      0.00000
     11       2.2425      0.00000
     12       2.6577      0.00000
     13       2.6637      0.00000
     14       2.7095      0.00000
     15       2.8252      0.00000
     16       2.8505      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.005  -0.000
 -4.032  -6.860  -0.003   0.010  -0.001
 -0.001  -0.003  -0.343  -0.003   0.000
  0.005   0.010  -0.003  -0.334  -0.001
 -0.000  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.067  -0.236   0.019
 -0.368   0.054  -0.010   0.034  -0.003
  0.067  -0.010   0.002  -0.006   0.000
 -0.236   0.034  -0.006   0.022  -0.002
  0.019  -0.003   0.000  -0.002   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      0.1121: real time      0.1122
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1217: real time      0.1217
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.64499    -1.54998    12.04804     0.32589    -4.15219    -1.15043
  Hartree     7.44221     7.62375     9.87809     0.05290    -0.67392    -0.18672
  E(xc)      -5.60912    -5.59321    -5.39571     0.00477    -0.06082    -0.01685
  Local     -13.89885   -14.85507   -26.72929    -0.28265     3.60128     0.99780
  n-local    -4.61378    -4.65303    -5.14002    -0.01175     0.14996     0.04156
  augment     0.23215     0.23033     0.20716    -0.00056     0.00714     0.00198
  Kinetic    19.04254    18.54472    12.36276    -0.14937     1.90345     0.52738
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04007    -0.24276    -2.75921    -0.06076     0.77489     0.21471
  in kB      -0.06421    -0.38894    -4.42075    -0.09735     1.24151     0.34400
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.059      -0.317      -4.414      -0.078       1.264       0.350

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.133E+01 0.478E+01 -.169E+02   -.133E+01 -.482E+01 0.170E+02   0.258E+00 0.932E+00 -.329E+01   0.150E-06 0.621E-06 -.217E-05
   -.133E+01 -.478E+01 0.169E+02   0.133E+01 0.482E+01 -.170E+02   -.258E+00 -.932E+00 0.329E+01   -.124E-06 -.312E-06 0.298E-06
 -----------------------------------------------------------------------------------------------
   -.361E-06 -.693E-06 0.199E-05   0.000E+00 0.000E+00 0.000E+00   -.700E-07 -.430E-07 0.280E-06   0.259E-07 0.309E-06 -.187E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96612      4.87771      5.43174         0.249054      0.898772     -3.173765
      5.03388      5.12229      4.56826        -0.249054     -0.898773      3.173766
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437229 eV

  energy  without entropy=       -6.48437229  energy(sigma->0) =       -6.48437229
 d Force =-0.2271475E-05[-0.473E-03, 0.468E-03]  d Energy =-0.2109507E-05-0.162E-06
 d Force =-0.1225019E-04[ 0.251E-02,-0.253E-02]  d Ewald  =-0.1226160E-04 0.114E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1539: real time      0.1540


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484372  see above
  kinetic energy EKIN   =         0.026610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.80 K)
  nose potential ES     =        -0.002362
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0720: real time      0.0720
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.5876: real time      2.5904


--------------------------------------- Ionic step      165  -------------------------------------------




--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0756
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1194: real time      0.1195
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4380: real time      0.4382

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2970193E-05  (-0.5147061E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.97182E-05    rms(broyden)= 0.95745E-05
  rms(prec ) = 0.18192E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309375
  -Hartree energ DENC   =       -24.94430064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599293
  PAW double counting   =        15.51779610      -15.55362437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701334
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436913 eV

  energy without entropy =       -6.48436913  energy(sigma->0) =       -6.48436913


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    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) :-0.1402283E-06  (-0.8470089E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309375
  -Hartree energ DENC   =       -24.94421627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598217
  PAW double counting   =        15.51770613      -15.55353409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708739
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436927 eV

  energy without entropy =       -6.48436927  energy(sigma->0) =       -6.48436927


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.3994     alpha+bet : -0.0552

 val. band max:       -9.6585436961   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2050501227   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4534935734
 Fermi energy:        -9.5844215658

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2051      0.00000
      3      -0.1670      0.00000
      4       0.8945      0.00000
      5       0.8998      0.00000
      6       1.3494      0.00000
      7       1.3671      0.00000
      8       1.4027      0.00000
      9       1.7488      0.00000
     10       2.2560      0.00000
     11       2.2659      0.00000
     12       2.6588      0.00000
     13       2.6765      0.00000
     14       2.7291      0.00000
     15       2.8395      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
 -2.340  -4.032  -0.001   0.005  -0.000
 -4.032  -6.860  -0.003   0.010  -0.001
 -0.001  -0.003  -0.343  -0.003   0.000
  0.005   0.010  -0.003  -0.334  -0.001
 -0.000  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.063  -0.237   0.017
 -0.368   0.054  -0.009   0.035  -0.003
  0.063  -0.009   0.002  -0.006   0.000
 -0.237   0.035  -0.006   0.022  -0.002
  0.017  -0.003   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1402: real time      0.1402
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1224: real time      0.1224
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1197: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65561    -1.69003    12.19873     0.28762    -3.91916    -1.08668
  Hartree     7.44044     7.60052     9.90305     0.04669    -0.63610    -0.17638
  E(xc)      -5.60929    -5.59526    -5.39353     0.00421    -0.05740    -0.01592
  Local     -13.88956   -14.73276   -26.86084    -0.24946     3.39916     0.94250
  n-local    -4.61339    -4.64801    -5.14541    -0.01037     0.14154     0.03925
  augment     0.23217     0.23056     0.20690    -0.00049     0.00674     0.00187
  Kinetic    19.04733    18.60834    12.29423    -0.13183     1.79663     0.49815
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03817    -0.21691    -2.78711    -0.05363     0.73140     0.20281
  in kB      -0.06115    -0.34752    -4.46545    -0.08592     1.17184     0.32493
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.056      -0.274      -4.459      -0.066       1.194       0.331

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+01 0.449E+01 -.170E+02   -.125E+01 -.452E+01 0.171E+02   0.243E+00 0.876E+00 -.331E+01   0.497E-06 0.407E-05 -.180E-04
   -.125E+01 -.449E+01 0.170E+02   0.125E+01 0.452E+01 -.171E+02   -.243E+00 -.876E+00 0.331E+01   -.844E-06 -.635E-06 0.161E-04
 -----------------------------------------------------------------------------------------------
   -.760E-07 -.140E-05 0.939E-06   0.000E+00 0.000E+00 0.000E+00   -.197E-06 -.758E-06 0.493E-06   -.347E-06 0.343E-05 -.184E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96816      4.88516      5.43393         0.234061      0.844001     -3.189873
      5.03184      5.11484      4.56607        -0.234062     -0.844000      3.189872
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436927 eV

  energy  without entropy=       -6.48436927  energy(sigma->0) =       -6.48436927
 d Force =-0.2685044E-05[-0.476E-03, 0.471E-03]  d Energy =-0.3022395E-05 0.337E-06
 d Force =-0.1188250E-04[ 0.253E-02,-0.255E-02]  d Ewald  =-0.1188411E-04 0.161E-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  =        -6.484369  see above
  kinetic energy EKIN   =         0.026799
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.99 K)
  nose potential ES     =        -0.002548
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0724: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3547: real time      1.3565


--------------------------------------- Ionic step      166  -------------------------------------------




--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0667: real time      0.0668
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1203: real time      0.1204
    MIXING:  cpu time      0.1199: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4399: real time      0.4401

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3323446E-05  (-0.4562535E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.11611E-04    rms(broyden)= 0.11467E-04
  rms(prec ) = 0.29898E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85310520
  -Hartree energ DENC   =       -24.94439480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599329
  PAW double counting   =        15.51705257      -15.55288026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31692823
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436580 eV

  energy without entropy =       -6.48436580  energy(sigma->0) =       -6.48436580


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0663: 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      0.1650: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2363600E-06  (-0.7285351E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85310520
  -Hartree energ DENC   =       -24.94439810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599736
  PAW double counting   =        15.51713322      -15.55296115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31692899
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436604 eV

  energy without entropy =       -6.48436604  energy(sigma->0) =       -6.48436604


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.3960     alpha+bet : -0.0552

 val. band max:       -9.6584644952   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2049024667   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4535620285
 Fermi energy:        -9.5843269567

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2049      0.00000
      3      -0.1643      0.00000
      4       0.8954      0.00000
      5       0.9008      0.00000
      6       1.3540      0.00000
      7       1.3688      0.00000
      8       1.4082      0.00000
      9       1.7498      0.00000
     10       2.2605      0.00000
     11       2.2692      0.00000
     12       2.6578      0.00000
     13       2.6791      0.00000
     14       2.7330      0.00000
     15       2.8444      0.00000
     16       2.8718      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.005  -0.000
 -4.032  -6.860  -0.003   0.010  -0.001
 -0.001  -0.003  -0.343  -0.003   0.000
  0.005   0.010  -0.003  -0.334  -0.001
 -0.000  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.059  -0.238   0.016
 -0.368   0.054  -0.009   0.035  -0.002
  0.059  -0.009   0.001  -0.006   0.000
 -0.238   0.035  -0.006   0.023  -0.002
  0.016  -0.002   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1408: real time      0.1408
    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      0.1120
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1196: real time      0.1196
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.66566    -1.82234    12.34110     0.25145    -3.68032    -1.02133
  Hartree     7.43876     7.57857     9.92663     0.04082    -0.59734    -0.16577
  E(xc)      -5.60945    -5.59720    -5.39148     0.00368    -0.05391    -0.01496
  Local     -13.88077   -14.61721   -26.98513    -0.21809     3.19201     0.88582
  n-local    -4.61303    -4.64327    -5.15050    -0.00906     0.13291     0.03689
  augment     0.23219     0.23076     0.20666    -0.00043     0.00633     0.00176
  Kinetic    19.05186    18.66845    12.22949    -0.11525     1.68715     0.46820
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03636    -0.19250    -2.81348    -0.04688     0.68684     0.19061
  in kB      -0.05825    -0.30842    -4.50769    -0.07511     1.10043     0.30539
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.053      -0.234      -4.502      -0.055       1.121       0.311

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.117E+01 0.420E+01 -.171E+02   -.117E+01 -.423E+01 0.172E+02   0.227E+00 0.818E+00 -.332E+01   0.207E-05 0.760E-05 -.384E-04
   -.117E+01 -.420E+01 0.171E+02   0.117E+01 0.423E+01 -.172E+02   -.227E+00 -.818E+00 0.332E+01   -.588E-06 -.181E-05 0.347E-04
 -----------------------------------------------------------------------------------------------
   -.157E-06 -.369E-05 0.420E-05   0.000E+00 0.000E+00 0.000E+00   0.428E-07 -.113E-05 0.527E-06   0.148E-05 0.579E-05 -.364E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97021      4.89267      5.43600         0.218950      0.788796     -3.205041
      5.02979      5.10733      4.56400        -0.218949     -0.788795      3.205042
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436604 eV

  energy  without entropy=       -6.48436604  energy(sigma->0) =       -6.48436604
 d Force =-0.2931922E-05[-0.480E-03, 0.474E-03]  d Energy =-0.3227314E-05 0.295E-06
 d Force =-0.1144987E-04[ 0.254E-02,-0.257E-02]  d Ewald  =-0.1144160E-04-0.826E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1553


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484366  see above
  kinetic energy EKIN   =         0.026973
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.01 K)
  nose potential ES     =        -0.002718
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3460: real time      1.3478


--------------------------------------- Ionic step      167  -------------------------------------------




--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1181: real time      0.1181
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4370: real time      0.4372

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2688050E-05  (-0.3877322E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.10751E-04    rms(broyden)= 0.10614E-04
  rms(prec ) = 0.32708E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85311615
  -Hartree energ DENC   =       -24.94447474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600165
  PAW double counting   =        15.51622132      -15.55204914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31686478
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436311 eV

  energy without entropy =       -6.48436311  energy(sigma->0) =       -6.48436311


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0662: 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      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1679908E-06  (-0.1858083E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85311615
  -Hartree energ DENC   =       -24.94438017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599116
  PAW double counting   =        15.51617718      -15.55200488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31694915
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436328 eV

  energy without entropy =       -6.48436328  energy(sigma->0) =       -6.48436328


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.3943     alpha+bet : -0.0552

 val. band max:       -9.6584745748   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2048005585   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4536740164
 Fermi energy:        -9.5843308156

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2048      0.00000
      3      -0.1633      0.00000
      4       0.8950      0.00000
      5       0.8996      0.00000
      6       1.3527      0.00000
      7       1.3696      0.00000
      8       1.4142      0.00000
      9       1.7547      0.00000
     10       2.2667      0.00000
     11       2.2711      0.00000
     12       2.6611      0.00000
     13       2.6791      0.00000
     14       2.7311      0.00000
     15       2.8463      0.00000
     16       2.8729      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.005  -0.000
 -4.032  -6.860  -0.002   0.010  -0.001
 -0.001  -0.002  -0.343  -0.002   0.000
  0.005   0.010  -0.002  -0.333  -0.001
 -0.000  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.054  -0.239   0.015
 -0.368   0.054  -0.008   0.035  -0.002
  0.054  -0.008   0.001  -0.005   0.000
 -0.239   0.035  -0.005   0.023  -0.001
  0.015  -0.002   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1436: real time      0.1436
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1111: real time      0.1112
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1201: real time      0.1202
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67511    -1.94662    12.47484     0.21746    -3.43601    -0.95446
  Hartree     7.43719     7.55796     9.94880     0.03530    -0.55769    -0.15492
  E(xc)      -5.60958    -5.59900    -5.38953     0.00319    -0.05033    -0.01398
  Local     -13.87252   -14.50869   -27.10191    -0.18861     2.98012     0.82783
  n-local    -4.61269    -4.63882    -5.15529    -0.00784     0.12409     0.03448
  augment     0.23221     0.23096     0.20645    -0.00037     0.00591     0.00164
  Kinetic    19.05615    18.72494    12.16869    -0.09967     1.57515     0.43755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03462    -0.16952    -2.83821    -0.04054     0.64124     0.17813
  in kB      -0.05547    -0.27160    -4.54732    -0.06496     1.02738     0.28540
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.050      -0.196      -4.542      -0.044       1.047       0.291

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.108E+01 0.390E+01 -.171E+02   -.109E+01 -.393E+01 0.172E+02   0.211E+00 0.761E+00 -.334E+01   0.217E-05 0.376E-05 -.289E-04
   -.108E+01 -.390E+01 0.171E+02   0.109E+01 0.393E+01 -.172E+02   -.211E+00 -.761E+00 0.334E+01   0.778E-06 -.718E-06 0.283E-04
 -----------------------------------------------------------------------------------------------
   -.180E-05 -.211E-05 -.103E-05   0.000E+00 0.000E+00 0.000E+00   -.585E-06 -.964E-06 -.791E-08   0.295E-05 0.304E-05 -.651E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97229      4.90024      5.43793         0.203725      0.733196     -3.219235
      5.02771      5.09976      4.56207        -0.203725     -0.733196      3.219234
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436328 eV

  energy  without entropy=       -6.48436328  energy(sigma->0) =       -6.48436328
 d Force =-0.2833548E-05[-0.482E-03, 0.477E-03]  d Energy =-0.2756420E-05-0.771E-07
 d Force =-0.1095321E-04[ 0.256E-02,-0.258E-02]  d Ewald  =-0.1095472E-04 0.151E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1539: real time      0.1539


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484363  see above
  kinetic energy EKIN   =         0.027129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.82 K)
  nose potential ES     =        -0.002869
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 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      0.0763: real time      0.0763
    FEWALD:  cpu time      0.0013: real time      0.0012
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3510: real time      1.3530


--------------------------------------- Ionic step      168  -------------------------------------------




--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0749
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0501: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1230: real time      0.1230
    MIXING:  cpu time      0.1209: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4353: real time      0.4355

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2011196E-05  (-0.3860858E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.14807E-04    rms(broyden)= 0.14700E-04
  rms(prec ) = 0.22876E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312656
  -Hartree energ DENC   =       -24.94392222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594688
  PAW double counting   =        15.51513653      -15.55096397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31737129
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436110 eV

  energy without entropy =       -6.48436110  energy(sigma->0) =       -6.48436110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1795: real time      0.1795

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1380787E-06  (-0.8506337E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312656
  -Hartree energ DENC   =       -24.94403432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596372
  PAW double counting   =        15.51527139      -15.55109929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727573
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436124 eV

  energy without entropy =       -6.48436124  energy(sigma->0) =       -6.48436124


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4133     alpha+bet : -0.0552

 val. band max:       -9.6586378670   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2050677459   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4535701211
 Fermi energy:        -9.5845603194

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2051      0.00000
      3      -0.1807      0.00000
      4       0.8856      0.00000
      5       0.8882      0.00000
      6       1.3034      0.00000
      7       1.3614      0.00000
      8       1.4116      0.00000
      9       1.7489      0.00000
     10       2.2525      0.00000
     11       2.2575      0.00000
     12       2.6632      0.00000
     13       2.6670      0.00000
     14       2.7079      0.00000
     15       2.8014      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
 -2.340  -4.032  -0.001   0.005  -0.000
 -4.032  -6.860  -0.002   0.011  -0.001
 -0.001  -0.002  -0.343  -0.002   0.000
  0.005   0.011  -0.002  -0.333  -0.001
 -0.000  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.050  -0.240   0.014
 -0.368   0.054  -0.007   0.035  -0.002
  0.050  -0.007   0.001  -0.005   0.000
 -0.240   0.035  -0.005   0.023  -0.001
  0.014  -0.002   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1445: real time      0.1445
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1179: real time      0.1179
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68394    -2.06259    12.59965     0.18573    -3.18659    -0.88619
  Hartree     7.43576     7.53876     9.96954     0.03015    -0.51720    -0.14383
  E(xc)      -5.60967    -5.60065    -5.38769     0.00272    -0.04667    -0.01298
  Local     -13.86484   -14.40744   -27.21098    -0.16108     2.76379     0.76861
  n-local    -4.61240    -4.63468    -5.15978    -0.00669     0.11508     0.03201
  augment     0.23222     0.23116     0.20623    -0.00032     0.00548     0.00152
  Kinetic    19.06027    18.77778    12.11200    -0.08512     1.46079     0.40624
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03286    -0.14791    -2.86128    -0.03462     0.59468     0.16538
  in kB      -0.05265    -0.23698    -4.58429    -0.05547     0.95278     0.26497
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.047      -0.160      -4.580      -0.034       0.971       0.270

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+01 0.360E+01 -.172E+02   -.101E+01 -.363E+01 0.173E+02   0.195E+00 0.703E+00 -.335E+01   -.460E-06 -.975E-06 0.567E-05
   -.100E+01 -.360E+01 0.172E+02   0.101E+01 0.363E+01 -.173E+02   -.195E+00 -.703E+00 0.335E+01   -.347E-06 -.328E-06 -.776E-05
 -----------------------------------------------------------------------------------------------
   -.566E-09 0.640E-06 0.314E-05   0.000E+00 0.000E+00 0.000E+00   0.122E-06 0.334E-06 -.838E-07   -.807E-06 -.130E-05 -.209E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97437      4.90786      5.43972         0.188396      0.677258     -3.232489
      5.02563      5.09214      4.56028        -0.188396     -0.677259      3.232490
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436124 eV

  energy  without entropy=       -6.48436124  energy(sigma->0) =       -6.48436124
 d Force =-0.2246958E-05[-0.484E-03, 0.480E-03]  d Energy =-0.2041108E-05-0.206E-06
 d Force =-0.1039424E-04[ 0.257E-02,-0.260E-02]  d Ewald  =-0.1040544E-04 0.112E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1528: real time      0.1528


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484361  see above
  kinetic energy EKIN   =         0.027264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.39 K)
  nose potential ES     =        -0.003000
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3588: real time      1.3605


--------------------------------------- Ionic step      169  -------------------------------------------




--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0747
    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
    CHARGE:  cpu time      0.1246: real time      0.1247
    MIXING:  cpu time      0.1186: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4417: real time      0.4419

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4953267E-05  (-0.4270244E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.20653E-04    rms(broyden)= 0.20574E-04
  rms(prec ) = 0.39842E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313633
  -Hartree energ DENC   =       -24.94375876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595317
  PAW double counting   =        15.51416666      -15.54999525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31754474
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435615 eV

  energy without entropy =       -6.48435615  energy(sigma->0) =       -6.48435615


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0557
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1646: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9307620E-06  (-0.4848701E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313633
  -Hartree energ DENC   =       -24.94369394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593880
  PAW double counting   =        15.51396015      -15.54978812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31759673
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435708 eV

  energy without entropy =       -6.48435708  energy(sigma->0) =       -6.48435708


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0603       2 -41.0603
 
 
 
 E-fermi :  -9.5849     XC(G=0):  -0.4327     alpha+bet : -0.0552

 val. band max:       -9.6587983657   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2051032822   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4536950835
 Fermi energy:        -9.5848628821

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6588      2.00000
      2      -0.2051      0.00000
      3      -0.1967      0.00000
      4       0.8763      0.00000
      5       0.8826      0.00000
      6       1.2747      0.00000
      7       1.3506      0.00000
      8       1.3959      0.00000
      9       1.7297      0.00000
     10       2.2217      0.00000
     11       2.2326      0.00000
     12       2.6485      0.00000
     13       2.6595      0.00000
     14       2.6948      0.00000
     15       2.7664      0.00000
     16       2.8373      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.005  -0.000
 -4.032  -6.860  -0.002   0.011  -0.001
 -0.001  -0.002  -0.343  -0.002   0.000
  0.005   0.011  -0.002  -0.333  -0.001
 -0.000  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.046  -0.241   0.013
 -0.368   0.054  -0.007   0.035  -0.002
  0.046  -0.007   0.001  -0.004   0.000
 -0.241   0.035  -0.004   0.023  -0.001
  0.013  -0.002   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1434: real time      0.1434
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1187: 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      -2.69212    -2.16998    12.71524     0.15632    -2.93246    -0.81661
  Hartree     7.43443     7.52099     9.98875     0.02537    -0.47595    -0.13254
  E(xc)      -5.60976    -5.60218    -5.38598     0.00229    -0.04295    -0.01196
  Local     -13.85772   -14.31369   -27.31198    -0.13557     2.54338     0.70826
  n-local    -4.61212    -4.63085    -5.16394    -0.00563     0.10591     0.02950
  augment     0.23223     0.23134     0.20602    -0.00027     0.00504     0.00140
  Kinetic    19.06407    18.82669    12.05950    -0.07164     1.34429     0.37434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03126    -0.12794    -2.88265    -0.02913     0.54725     0.15239
  in kB      -0.05008    -0.20498    -4.61851    -0.04668     0.87678     0.24416
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.044      -0.127      -4.615      -0.025       0.894       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
 -----------------------------------------------------------------------------------------------
   0.920E+00 0.330E+01 -.173E+02   -.927E+00 -.333E+01 0.174E+02   0.179E+00 0.644E+00 -.337E+01   -.201E-05 -.803E-05 0.469E-04
   -.920E+00 -.330E+01 0.173E+02   0.927E+00 0.333E+01 -.174E+02   -.179E+00 -.644E+00 0.337E+01   0.891E-07 -.426E-06 -.391E-04
 -----------------------------------------------------------------------------------------------
   0.140E-05 0.523E-05 -.923E-05   0.000E+00 0.000E+00 0.000E+00   0.445E-06 0.131E-05 -.187E-05   -.192E-05 -.845E-05 0.779E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97648      4.91552      5.44137         0.172960      0.620952     -3.244682
      5.02352      5.08448      4.55863        -0.172960     -0.620953      3.244678
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000002     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435708 eV

  energy  without entropy=       -6.48435708  energy(sigma->0) =       -6.48435708
 d Force =-0.1465491E-05[-0.486E-03, 0.483E-03]  d Energy =-0.4160584E-05 0.270E-05
 d Force =-0.9775425E-05[ 0.259E-02,-0.261E-02]  d Ewald  =-0.9776792E-05 0.137E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1536: real time      0.1536


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484357  see above
  kinetic energy EKIN   =         0.027376
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.69 K)
  nose potential ES     =        -0.003107
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0012
 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      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3520: real time      1.3541


--------------------------------------- Ionic step      170  -------------------------------------------




--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0741
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1290: real time      0.1290
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4456: real time      0.4457

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3605022E-05  (-0.3350006E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.15286E-04    rms(broyden)= 0.15176E-04
  rms(prec ) = 0.49469E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314543
  -Hartree energ DENC   =       -24.94340421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97592101
  PAW double counting   =        15.51247657      -15.54830455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31787324
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435254 eV

  energy without entropy =       -6.48435254  energy(sigma->0) =       -6.48435254


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    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
    CHARGE:  cpu time      0.1238: real time      0.1238
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4076: real time      0.4078

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1282611E-05  (-0.8492716E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.12298E-04    rms(broyden)= 0.12291E-04
  rms(prec ) = 0.41905E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5880
  1.5880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314543
  -Hartree energ DENC   =       -24.94354288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593481
  PAW double counting   =        15.51255472      -15.54838282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31774952
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435383 eV

  energy without entropy =       -6.48435383  energy(sigma->0) =       -6.48435383


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0548
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1255: real time      0.1255
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4249: real time      0.4251

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3563243E-05  (-0.4208310E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.70251E-05    rms(broyden)= 0.70241E-05
  rms(prec ) = 0.19395E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8755
  1.0538  2.6972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314543
  -Hartree energ DENC   =       -24.94393927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596892
  PAW double counting   =        15.51254163      -15.54837007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31739047
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435739 eV

  energy without entropy =       -6.48435739  energy(sigma->0) =       -6.48435739


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7813212E-06  (-0.1095316E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314543
  -Hartree energ DENC   =       -24.94405991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597656
  PAW double counting   =        15.51246783      -15.54829615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727837
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435817 eV

  energy without entropy =       -6.48435817  energy(sigma->0) =       -6.48435817


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4296     alpha+bet : -0.0552

 val. band max:       -9.6586391829   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2051887994   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4534503834
 Fermi energy:        -9.5846856916

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2052      0.00000
      3      -0.1918      0.00000
      4       0.8843      0.00000
      5       0.8856      0.00000
      6       1.3129      0.00000
      7       1.3534      0.00000
      8       1.3629      0.00000
      9       1.7209      0.00000
     10       2.2176      0.00000
     11       2.2201      0.00000
     12       2.6523      0.00000
     13       2.6552      0.00000
     14       2.7003      0.00000
     15       2.8043      0.00000
     16       2.8405      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.005  -0.000
 -4.032  -6.860  -0.002   0.011  -0.001
 -0.001  -0.002  -0.343  -0.002   0.000
  0.005   0.011  -0.002  -0.333  -0.001
 -0.000  -0.001   0.000  -0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.042  -0.242   0.012
 -0.368   0.054  -0.006   0.035  -0.002
  0.042  -0.006   0.001  -0.004   0.000
 -0.242   0.035  -0.004   0.023  -0.001
  0.012  -0.002   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1374: real time      0.1374
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1121: real time      0.1122
    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      -2.69965    -2.26855    12.82135     0.12930    -2.67404    -0.74584
  Hartree     7.43315     7.50462    10.00630     0.02099    -0.43401    -0.12105
  E(xc)      -5.60992    -5.60366    -5.38448     0.00189    -0.03916    -0.01092
  Local     -13.85113   -14.22759   -27.40458    -0.11214     2.31924     0.64688
  n-local    -4.61184    -4.62731    -5.16772    -0.00466     0.09657     0.02694
  augment     0.23225     0.23153     0.20583    -0.00022     0.00459     0.00128
  Kinetic    19.06741    18.87142    12.01121    -0.05926     1.22583     0.34190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02999    -0.10980    -2.90234    -0.02410     0.49902     0.13919
  in kB      -0.04805    -0.17591    -4.65007    -0.03862     0.79953     0.22301
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.042      -0.097      -4.647      -0.017       0.815       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
 -----------------------------------------------------------------------------------------------
   0.838E+00 0.300E+01 -.173E+02   -.843E+00 -.302E+01 0.174E+02   0.163E+00 0.585E+00 -.338E+01   0.534E-06 0.424E-05 -.178E-04
   -.838E+00 -.300E+01 0.173E+02   0.843E+00 0.302E+01 -.174E+02   -.163E+00 -.585E+00 0.338E+01   -.134E-05 -.252E-05 0.133E-04
 -----------------------------------------------------------------------------------------------
   -.740E-07 -.181E-05 0.629E-05   0.000E+00 0.000E+00 0.000E+00   0.112E-06 -.332E-06 0.439E-06   -.807E-06 0.172E-05 -.448E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97859      4.92323      5.44289         0.157426      0.564289     -3.255781
      5.02141      5.07677      4.55711        -0.157427     -0.564290      3.255783
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435817 eV

  energy  without entropy=       -6.48435817  energy(sigma->0) =       -6.48435817
 d Force =-0.1099898E-05[-0.487E-03, 0.485E-03]  d Energy = 0.1091391E-05-0.219E-05
 d Force =-0.9099712E-05[ 0.260E-02,-0.262E-02]  d Ewald  =-0.9100995E-05 0.128E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1553: real time      0.1555


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484358  see above
  kinetic energy EKIN   =         0.027462
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.68 K)
  nose potential ES     =        -0.003190
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 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      0.0743: real time      0.0743
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      2.1875: real time      2.1901


--------------------------------------- Ionic step      171  -------------------------------------------




--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0756
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1237: real time      0.1238
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4437: real time      0.4438

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5002108E-05  (-0.3626581E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.21269E-04    rms(broyden)= 0.21213E-04
  rms(prec ) = 0.68844E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315381
  -Hartree energ DENC   =       -24.94485635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97603460
  PAW double counting   =        15.51027376      -15.54610077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31654386
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435239 eV

  energy without entropy =       -6.48435239  energy(sigma->0) =       -6.48435239


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0550
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1227: real time      0.1227
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4076: real time      0.4078

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1353563E-05  (-0.5453707E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.16724E-04    rms(broyden)= 0.16720E-04
  rms(prec ) = 0.57692E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8958
  1.8958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315381
  -Hartree energ DENC   =       -24.94474971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97602547
  PAW double counting   =        15.51036337      -15.54619064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31664247
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435374 eV

  energy without entropy =       -6.48435374  energy(sigma->0) =       -6.48435374


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    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      0.1202: real time      0.1202
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4065: real time      0.4066

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3763441E-05  (-0.1260561E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.51523E-05    rms(broyden)= 0.51516E-05
  rms(prec ) = 0.17507E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2742
  0.9261  5.6223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315381
  -Hartree energ DENC   =       -24.94421557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597323
  PAW double counting   =        15.51053572      -15.54636333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712779
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435751 eV

  energy without entropy =       -6.48435751  energy(sigma->0) =       -6.48435751


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1787: real time      0.1788

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2753351E-06  (-0.2554344E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315381
  -Hartree energ DENC   =       -24.94406713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596166
  PAW double counting   =        15.51061624      -15.54644401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726476
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435778 eV

  energy without entropy =       -6.48435778  energy(sigma->0) =       -6.48435778


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4034     alpha+bet : -0.0552

 val. band max:       -9.6586323821   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2048681967   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4537641854
 Fermi energy:        -9.5845103426

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2049      0.00000
      3      -0.1724      0.00000
      4       0.8900      0.00000
      5       0.8911      0.00000
      6       1.3236      0.00000
      7       1.3681      0.00000
      8       1.4149      0.00000
      9       1.7584      0.00000
     10       2.2620      0.00000
     11       2.2647      0.00000
     12       2.6693      0.00000
     13       2.6700      0.00000
     14       2.7150      0.00000
     15       2.8293      0.00000
     16       2.8690      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.005  -0.000
 -4.032  -6.860  -0.002   0.011  -0.000
 -0.001  -0.002  -0.344  -0.002   0.000
  0.005   0.011  -0.002  -0.333  -0.000
 -0.000  -0.000   0.000  -0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.038  -0.243   0.011
 -0.368   0.054  -0.006   0.035  -0.002
  0.038  -0.006   0.001  -0.004   0.000
 -0.243   0.035  -0.004   0.023  -0.001
  0.011  -0.002   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1352: real time      0.1353
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1217: real time      0.1217
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1205: real time      0.1205
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70650    -2.35809    12.91774     0.10474    -2.41177    -0.67401
  Hartree     7.43201     7.48977    10.02227     0.01700    -0.39144    -0.10939
  E(xc)      -5.61000    -5.60494    -5.38307     0.00153    -0.03532    -0.00987
  Local     -13.84515   -14.14940   -27.48874    -0.09084     2.09177     0.58458
  n-local    -4.61160    -4.62410    -5.17118    -0.00377     0.08710     0.02434
  augment     0.23226     0.23170     0.20566    -0.00018     0.00415     0.00116
  Kinetic    19.07051    18.91211    11.96738    -0.04801     1.10560     0.30898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02873    -0.09320    -2.92019    -0.01953     0.45009     0.12579
  in kB      -0.04602    -0.14933    -4.67866    -0.03129     0.72112     0.20154
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.040      -0.070      -4.676      -0.009       0.735       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
 -----------------------------------------------------------------------------------------------
   0.755E+00 0.270E+01 -.174E+02   -.760E+00 -.272E+01 0.175E+02   0.147E+00 0.526E+00 -.339E+01   -.182E-06 -.842E-06 0.872E-05
   -.755E+00 -.270E+01 0.174E+02   0.760E+00 0.272E+01 -.175E+02   -.147E+00 -.526E+00 0.339E+01   0.236E-06 0.101E-05 -.104E-04
 -----------------------------------------------------------------------------------------------
   -.168E-06 -.283E-06 0.308E-05   0.000E+00 0.000E+00 0.000E+00   -.878E-08 -.443E-07 0.873E-07   0.532E-07 0.166E-06 -.172E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98071      4.93097      5.44426         0.141824      0.507357     -3.265842
      5.01929      5.06903      4.55574        -0.141824     -0.507357      3.265844
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435778 eV

  energy  without entropy=       -6.48435778  energy(sigma->0) =       -6.48435778
 d Force =-0.1169167E-05[-0.489E-03, 0.487E-03]  d Energy =-0.3910907E-06-0.778E-06
 d Force =-0.8370972E-05[ 0.260E-02,-0.262E-02]  d Ewald  =-0.8372154E-05 0.118E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1549: real time      0.1549


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484358  see above
  kinetic energy EKIN   =         0.027520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.36 K)
  nose potential ES     =        -0.003245
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0726: real time      0.0726
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      2.1826: real time      2.1846


--------------------------------------- Ionic step      172  -------------------------------------------




--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0738
    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
    CHARGE:  cpu time      0.1270: real time      0.1270
    MIXING:  cpu time      0.1173: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time      0.4275: real time      0.4277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4691230E-05  (-0.3442120E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.17749E-04    rms(broyden)= 0.17661E-04
  rms(prec ) = 0.37220E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316140
  -Hartree energ DENC   =       -24.94405136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597896
  PAW double counting   =        15.50918916      -15.54501805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729936
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435281 eV

  energy without entropy =       -6.48435281  energy(sigma->0) =       -6.48435281


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    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      0.1792: real time      0.1793

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9163753E-06  (-0.1124117E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316140
  -Hartree energ DENC   =       -24.94400890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596967
  PAW double counting   =        15.50903791      -15.54486633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31733390
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435373 eV

  energy without entropy =       -6.48435373  energy(sigma->0) =       -6.48435373


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4270     alpha+bet : -0.0552

 val. band max:       -9.6586669482   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2053918530   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4532750952
 Fermi energy:        -9.5847277622

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2054      0.00000
      3      -0.1931      0.00000
      4       0.8775      0.00000
      5       0.8833      0.00000
      6       1.2750      0.00000
      7       1.3518      0.00000
      8       1.4061      0.00000
      9       1.7387      0.00000
     10       2.2392      0.00000
     11       2.2463      0.00000
     12       2.6531      0.00000
     13       2.6617      0.00000
     14       2.7011      0.00000
     15       2.7714      0.00000
     16       2.8381      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.005  -0.000
 -4.032  -6.860  -0.001   0.011  -0.000
 -0.001  -0.001  -0.344  -0.001   0.000
  0.005   0.011  -0.001  -0.333  -0.000
 -0.000  -0.000   0.000  -0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.033  -0.243   0.009
 -0.368   0.054  -0.005   0.036  -0.001
  0.033  -0.005   0.000  -0.003   0.000
 -0.243   0.036  -0.003   0.024  -0.001
  0.009  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1444: real time      0.1445
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1196: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71265    -2.43840    13.00421     0.08268    -2.14613    -0.60124
  Hartree     7.43099     7.47646    10.03662     0.01342    -0.34833    -0.09758
  E(xc)      -5.61010    -5.60611    -5.38182     0.00121    -0.03144    -0.00881
  Local     -13.83978   -14.07927   -27.56426    -0.07171     1.86137     0.52146
  n-local    -4.61139    -4.62122    -5.17428    -0.00298     0.07751     0.02171
  augment     0.23227     0.23185     0.20550    -0.00014     0.00369     0.00104
  Kinetic    19.07331    18.94864    11.92807    -0.03789     0.98382     0.27562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02760    -0.07832    -2.93621    -0.01541     0.40050     0.11221
  in kB      -0.04422    -0.12548    -4.70433    -0.02468     0.64166     0.17978
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.038      -0.045      -4.702      -0.003       0.654       0.183

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.671E+00 0.240E+01 -.174E+02   -.676E+00 -.241E+01 0.175E+02   0.131E+00 0.467E+00 -.340E+01   0.138E-05 0.177E-05 -.422E-05
   -.671E+00 -.240E+01 0.174E+02   0.676E+00 0.241E+01 -.175E+02   -.131E+00 -.467E+00 0.340E+01   -.235E-05 -.124E-04 0.971E-05
 -----------------------------------------------------------------------------------------------
   0.712E-06 0.683E-05 -.539E-05   0.000E+00 0.000E+00 0.000E+00   0.120E-06 0.223E-05 -.431E-06   -.979E-06 -.106E-04 0.548E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98284      4.93874      5.44548         0.126165      0.450207     -3.274836
      5.01716      5.06126      4.55452        -0.126165     -0.450209      3.274836
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000002     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435373 eV

  energy  without entropy=       -6.48435373  energy(sigma->0) =       -6.48435373
 d Force =-0.1354925E-05[-0.490E-03, 0.487E-03]  d Energy =-0.4050190E-05 0.270E-05
 d Force =-0.7593773E-05[ 0.261E-02,-0.262E-02]  d Ewald  =-0.7594851E-05 0.108E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1544: real time      0.1545


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484354  see above
  kinetic energy EKIN   =         0.027549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.69 K)
  nose potential ES     =        -0.003274
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3518: real time      1.3539


--------------------------------------- Ionic step      173  -------------------------------------------




--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    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      0.1219: real time      0.1219
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4272: real time      0.4272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3129915E-05  (-0.1875065E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.13131E-04    rms(broyden)= 0.12993E-04
  rms(prec ) = 0.38222E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316818
  -Hartree energ DENC   =       -24.94359325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97591815
  PAW double counting   =        15.50689910      -15.54272630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31770198
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434968 eV

  energy without entropy =       -6.48434968  energy(sigma->0) =       -6.48434968


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1215: real time      0.1215
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4240: real time      0.4241

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1261562E-05  (-0.9201678E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.13319E-04    rms(broyden)= 0.13312E-04
  rms(prec ) = 0.33560E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0463
  0.0463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316818
  -Hartree energ DENC   =       -24.94368067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97592742
  PAW double counting   =        15.50695814      -15.54278552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31762492
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435095 eV

  energy without entropy =       -6.48435095  energy(sigma->0) =       -6.48435095


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1193: real time      0.1194
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4199: real time      0.4201

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2246843E-05  (-0.1529362E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.57658E-05    rms(broyden)= 0.57649E-05
  rms(prec ) = 0.17217E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2501
  0.7572  3.7430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316818
  -Hartree energ DENC   =       -24.94396335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596183
  PAW double counting   =        15.50716266      -15.54299084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31737810
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435319 eV

  energy without entropy =       -6.48435319  energy(sigma->0) =       -6.48435319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1298: real time      0.1299
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4283: real time      0.4285

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1496685E-05  (-0.2568367E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.11220E-04    rms(broyden)= 0.11219E-04
  rms(prec ) = 0.14507E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6589
  4.9800  1.0836  1.9131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316818
  -Hartree energ DENC   =       -24.94421610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599135
  PAW double counting   =        15.50726715      -15.54309585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31715584
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435469 eV

  energy without entropy =       -6.48435469  energy(sigma->0) =       -6.48435469


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    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      0.1643: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3458868E-07  (-0.1292477E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316818
  -Hartree energ DENC   =       -24.94408196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597035
  PAW double counting   =        15.50702767      -15.54285551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726988
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435472 eV

  energy without entropy =       -6.48435472  energy(sigma->0) =       -6.48435472


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4150     alpha+bet : -0.0552

 val. band max:       -9.6586349398   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2048566376   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4537783022
 Fermi energy:        -9.5845666253

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2049      0.00000
      3      -0.1806      0.00000
      4       0.8878      0.00000
      5       0.8884      0.00000
      6       1.3188      0.00000
      7       1.3620      0.00000
      8       1.3937      0.00000
      9       1.7386      0.00000
     10       2.2436      0.00000
     11       2.2464      0.00000
     12       2.6610      0.00000
     13       2.6628      0.00000
     14       2.7087      0.00000
     15       2.8150      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
 -2.340  -4.032  -0.001   0.005  -0.000
 -4.032  -6.860  -0.001   0.011  -0.000
 -0.001  -0.001  -0.344  -0.001   0.000
  0.005   0.011  -0.001  -0.333  -0.000
 -0.000  -0.000   0.000  -0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.029  -0.244   0.008
 -0.368   0.054  -0.004   0.036  -0.001
  0.029  -0.004   0.000  -0.003   0.000
 -0.244   0.036  -0.003   0.024  -0.001
  0.008  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1431: real time      0.1432
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1114: real time      0.1114
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1226: 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      -2.71810    -2.50931    13.08058     0.06318    -1.87760    -0.52767
  Hartree     7.43009     7.46470    10.04927     0.01026    -0.30474    -0.08564
  E(xc)      -5.61018    -5.60715    -5.38071     0.00093    -0.02750    -0.00773
  Local     -13.83502   -14.01735   -27.63094    -0.05480     1.62848     0.45765
  n-local    -4.61119    -4.61868    -5.17701    -0.00228     0.06781     0.01906
  augment     0.23229     0.23196     0.20536    -0.00010     0.00323     0.00091
  Kinetic    19.07578    18.98086    11.89336    -0.02896     0.86073     0.24189
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02659    -0.06523    -2.95034    -0.01177     0.35040     0.09848
  in kB      -0.04260    -0.10451    -4.72697    -0.01886     0.56140     0.15778
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.037      -0.024      -4.725       0.003       0.573       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
 -----------------------------------------------------------------------------------------------
   0.588E+00 0.209E+01 -.175E+02   -.592E+00 -.211E+01 0.176E+02   0.115E+00 0.408E+00 -.340E+01   0.132E-06 0.423E-07 -.436E-05
   -.588E+00 -.209E+01 0.175E+02   0.592E+00 0.211E+01 -.176E+02   -.115E+00 -.408E+00 0.340E+01   -.421E-07 -.726E-06 0.379E-05
 -----------------------------------------------------------------------------------------------
   -.169E-06 0.419E-06 0.357E-07   0.000E+00 0.000E+00 0.000E+00   -.844E-07 0.171E-06 0.125E-06   0.896E-07 -.684E-06 -.567E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98498      4.94654      5.44656         0.110464      0.392896     -3.282794
      5.01502      5.05346      4.55344        -0.110464     -0.392896      3.282793
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435472 eV

  energy  without entropy=       -6.48435472  energy(sigma->0) =       -6.48435472
 d Force =-0.1616211E-05[-0.490E-03, 0.487E-03]  d Energy = 0.9933885E-06-0.261E-05
 d Force =-0.6773345E-05[ 0.261E-02,-0.263E-02]  d Ewald  =-0.6774310E-05 0.965E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1534: real time      0.1534


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484355  see above
  kinetic energy EKIN   =         0.027548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.68 K)
  nose potential ES     =        -0.003274
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0734: real time      0.0734
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      2.6103: real time      2.6125


--------------------------------------- Ionic step      174  -------------------------------------------




--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1191: real time      0.1191
    MIXING:  cpu time      0.1223: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4403: real time      0.4405

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8670766E-05  (-0.1802665E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.14387E-04    rms(broyden)= 0.14310E-04
  rms(prec ) = 0.43740E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317409
  -Hartree energ DENC   =       -24.94440062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601165
  PAW double counting   =        15.50524307      -15.54107103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31698961
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434602 eV

  energy without entropy =       -6.48434602  energy(sigma->0) =       -6.48434602


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1260: real time      0.1260
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4145: real time      0.4147

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1488446E-05  (-0.8278036E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.11747E-04    rms(broyden)= 0.11742E-04
  rms(prec ) = 0.36667E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9171
  0.9171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317409
  -Hartree energ DENC   =       -24.94436520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600749
  PAW double counting   =        15.50528211      -15.54111009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702235
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434751 eV

  energy without entropy =       -6.48434751  energy(sigma->0) =       -6.48434751


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0502: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1176: real time      0.1176
    MIXING:  cpu time      0.1205: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4108: real time      0.4109

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2760324E-05  (-0.2527376E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.63867E-05    rms(broyden)= 0.63862E-05
  rms(prec ) = 0.20541E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5238
  0.8723  4.1753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317409
  -Hartree energ DENC   =       -24.94417621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598122
  PAW double counting   =        15.50516670      -15.54099437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718813
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435027 eV

  energy without entropy =       -6.48435027  energy(sigma->0) =       -6.48435027


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    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      0.1286: real time      0.1286
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4202: real time      0.4203

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2625084E-05  (-0.8066625E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.49602E-05    rms(broyden)= 0.49601E-05
  rms(prec ) = 0.67187E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9581
  5.2946  1.0084  2.5713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317409
  -Hartree energ DENC   =       -24.94398392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595605
  PAW double counting   =        15.50511578      -15.54094329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31735803
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435289 eV

  energy without entropy =       -6.48435289  energy(sigma->0) =       -6.48435289


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0661: 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      0.1791: real time      0.1792

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5104564E-07  (-0.6212275E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317409
  -Hartree energ DENC   =       -24.94407018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596888
  PAW double counting   =        15.50527586      -15.54110382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728419
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435294 eV

  energy without entropy =       -6.48435294  energy(sigma->0) =       -6.48435294


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4160     alpha+bet : -0.0552

 val. band max:       -9.6586420950   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2049233824   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4537187126
 Fermi energy:        -9.5846047775

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2049      0.00000
      3      -0.1816      0.00000
      4       0.8872      0.00000
      5       0.8877      0.00000
      6       1.3209      0.00000
      7       1.3599      0.00000
      8       1.3910      0.00000
      9       1.7395      0.00000
     10       2.2412      0.00000
     11       2.2432      0.00000
     12       2.6613      0.00000
     13       2.6617      0.00000
     14       2.7068      0.00000
     15       2.8193      0.00000
     16       2.8547      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.005  -0.000
 -4.032  -6.860  -0.001   0.011  -0.000
 -0.001  -0.001  -0.344  -0.001   0.000
  0.005   0.011  -0.001  -0.333  -0.000
 -0.000  -0.000   0.000  -0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.025  -0.244   0.007
 -0.368   0.054  -0.004   0.036  -0.001
  0.025  -0.004   0.000  -0.002   0.000
 -0.244   0.036  -0.002   0.024  -0.001
  0.007  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1435: real time      0.1435
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0162: 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      -2.72284    -2.57070    13.14671     0.04626    -1.60669    -0.45343
  Hartree     7.42930     7.45453    10.06024     0.00751    -0.26077    -0.07359
  E(xc)      -5.61025    -5.60804    -5.37975     0.00068    -0.02353    -0.00664
  Local     -13.83089   -13.96375   -27.68870    -0.04012     1.39351     0.39327
  n-local    -4.61103    -4.61648    -5.17938    -0.00167     0.05802     0.01638
  augment     0.23231     0.23203     0.20525    -0.00008     0.00276     0.00078
  Kinetic    19.07794    19.00878    11.86329    -0.02120     0.73654     0.20786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02570    -0.05389    -2.96259    -0.00862     0.29984     0.08462
  in kB      -0.04117    -0.08633    -4.74659    -0.01381     0.48040     0.13558
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.035      -0.005      -4.745       0.008       0.490       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
 -----------------------------------------------------------------------------------------------
   0.504E+00 0.179E+01 -.175E+02   -.507E+00 -.180E+01 0.176E+02   0.983E-01 0.348E+00 -.341E+01   0.708E-07 0.472E-06 -.324E-05
   -.504E+00 -.179E+01 0.175E+02   0.507E+00 0.180E+01 -.176E+02   -.983E-01 -.348E+00 0.341E+01   -.194E-06 -.435E-06 0.388E-05
 -----------------------------------------------------------------------------------------------
   0.342E-06 -.178E-06 -.108E-05   0.000E+00 0.000E+00 0.000E+00   0.834E-07 -.725E-07 -.127E-06   -.123E-06 0.366E-07 0.640E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98712      4.95435      5.44749         0.094743      0.335489     -3.289671
      5.01288      5.04565      4.55251        -0.094742     -0.335489      3.289671
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435294 eV

  energy  without entropy=       -6.48435294  energy(sigma->0) =       -6.48435294
 d Force =-0.1754435E-05[-0.490E-03, 0.487E-03]  d Energy =-0.1780456E-05 0.260E-07
 d Force =-0.5915461E-05[ 0.261E-02,-0.262E-02]  d Ewald  =-0.5916303E-05 0.842E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1547: real time      0.1548


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484353  see above
  kinetic energy EKIN   =         0.027516
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.31 K)
  nose potential ES     =        -0.003246
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460081 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0743: real time      0.0743
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      2.6112: real time      2.6134


--------------------------------------- Ionic step      175  -------------------------------------------




--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0761
    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
    CHARGE:  cpu time      0.1258: real time      0.1258
    MIXING:  cpu time      0.1211: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4470: real time      0.4472

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2725398E-05  (-0.1125079E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.63835E-05    rms(broyden)= 0.61437E-05
  rms(prec ) = 0.16401E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317912
  -Hartree energ DENC   =       -24.94394201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595475
  PAW double counting   =        15.50362875      -15.53945680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31740040
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435017 eV

  energy without entropy =       -6.48435017  energy(sigma->0) =       -6.48435017


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    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      0.1640: real time      0.1641

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3781633E-06  (-0.7289552E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317912
  -Hartree energ DENC   =       -24.94396319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595665
  PAW double counting   =        15.50360374      -15.53943170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31738160
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435055 eV

  energy without entropy =       -6.48435055  energy(sigma->0) =       -6.48435055


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4195     alpha+bet : -0.0552

 val. band max:       -9.6586908001   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2052062700   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4534845301
 Fermi energy:        -9.5846711143

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2052      0.00000
      3      -0.1862      0.00000
      4       0.8820      0.00000
      5       0.8862      0.00000
      6       1.2923      0.00000
      7       1.3577      0.00000
      8       1.4081      0.00000
      9       1.7434      0.00000
     10       2.2449      0.00000
     11       2.2523      0.00000
     12       2.6578      0.00000
     13       2.6648      0.00000
     14       2.7049      0.00000
     15       2.7902      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
 -2.340  -4.032  -0.000   0.005  -0.000
 -4.032  -6.860  -0.001   0.011  -0.000
 -0.000  -0.001  -0.344  -0.001   0.000
  0.005   0.011  -0.001  -0.333  -0.000
 -0.000  -0.000   0.000  -0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.021  -0.245   0.006
 -0.368   0.054  -0.003   0.036  -0.001
  0.021  -0.003   0.000  -0.002   0.000
 -0.245   0.036  -0.002   0.024  -0.001
  0.006  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1405: real time      0.1406
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1113: real time      0.1113
    FORHAR:  cpu time      0.0162: 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      -2.72685    -2.62247    13.20250     0.03196    -1.33390    -0.37866
  Hartree     7.42864     7.44595    10.06950     0.00519    -0.21650    -0.06146
  E(xc)      -5.61029    -5.60877    -5.37892     0.00047    -0.01954    -0.00555
  Local     -13.82739   -13.91855   -27.73743    -0.02772     1.15692     0.32842
  n-local    -4.61089    -4.61463    -5.18139    -0.00115     0.04817     0.01368
  augment     0.23233     0.23211     0.20515    -0.00006     0.00230     0.00064
  Kinetic    19.07980    19.03234    11.83794    -0.01465     0.61148     0.17359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02491    -0.04428    -2.97291    -0.00596     0.24893     0.07066
  in kB      -0.03990    -0.07094    -4.76312    -0.00954     0.39883     0.11321
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.034       0.010      -4.762       0.013       0.407       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
 -----------------------------------------------------------------------------------------------
   0.420E+00 0.148E+01 -.175E+02   -.423E+00 -.149E+01 0.177E+02   0.819E-01 0.288E+00 -.342E+01   0.246E-06 0.225E-06 0.170E-04
   -.420E+00 -.148E+01 0.175E+02   0.423E+00 0.149E+01 -.177E+02   -.819E-01 -.288E+00 0.342E+01   -.630E-06 -.299E-05 -.140E-04
 -----------------------------------------------------------------------------------------------
   0.344E-06 0.252E-05 -.274E-05   0.000E+00 0.000E+00 0.000E+00   0.195E-06 0.113E-05 -.246E-06   -.384E-06 -.277E-05 0.307E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98926      4.96216      5.44828         0.078996      0.278053     -3.295458
      5.01074      5.03784      4.55172        -0.078996     -0.278053      3.295458
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435055 eV

  energy  without entropy=       -6.48435055  energy(sigma->0) =       -6.48435055
 d Force =-0.1473055E-05[-0.489E-03, 0.486E-03]  d Energy =-0.2398280E-05 0.925E-06
 d Force =-0.5026363E-05[ 0.261E-02,-0.262E-02]  d Ewald  =-0.5027078E-05 0.715E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1538: real time      0.1538


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484351  see above
  kinetic energy EKIN   =         0.027456
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.62 K)
  nose potential ES     =        -0.003191
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 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      0.0738: real time      0.0738
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0091
     LOOP+:  cpu time      1.3523: real time      1.3539


--------------------------------------- Ionic step      176  -------------------------------------------




--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0753
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0578: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1182: real time      0.1182
    MIXING:  cpu time      0.1226: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4403: real time      0.4411

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2204344E-05  (-0.8663335E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.10838E-04    rms(broyden)= 0.10662E-04
  rms(prec ) = 0.27258E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318323
  -Hartree energ DENC   =       -24.94391142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595190
  PAW double counting   =        15.50215061      -15.53797848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31743022
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434796 eV

  energy without entropy =       -6.48434796  energy(sigma->0) =       -6.48434796


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    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      0.1656: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6652095E-06  (-0.3448758E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318323
  -Hartree energ DENC   =       -24.94390943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594964
  PAW double counting   =        15.50209991      -15.53792763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31743078
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434863 eV

  energy without entropy =       -6.48434863  energy(sigma->0) =       -6.48434863


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5848     XC(G=0):  -0.4238     alpha+bet : -0.0552

 val. band max:       -9.6587153903   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055180178   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4531973725
 Fermi energy:        -9.5847638086

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2055      0.00000
      3      -0.1904      0.00000
      4       0.8795      0.00000
      5       0.8848      0.00000
      6       1.2810      0.00000
      7       1.3543      0.00000
      8       1.4075      0.00000
      9       1.7404      0.00000
     10       2.2427      0.00000
     11       2.2500      0.00000
     12       2.6547      0.00000
     13       2.6623      0.00000
     14       2.7046      0.00000
     15       2.7785      0.00000
     16       2.8401      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000   0.005  -0.000
 -4.032  -6.860  -0.001   0.011  -0.000
 -0.000  -0.001  -0.344  -0.001   0.000
  0.005   0.011  -0.001  -0.333  -0.000
 -0.000  -0.000   0.000  -0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.016  -0.245   0.005
 -0.368   0.054  -0.002   0.036  -0.001
  0.016  -0.002   0.000  -0.002   0.000
 -0.245   0.036  -0.002   0.024  -0.000
  0.005  -0.001   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1220: real time      0.1220
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1231: real time      0.1231
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73014    -2.66454    13.24787     0.02030    -1.05973    -0.30350
  Hartree     7.42810     7.43898    10.07702     0.00329    -0.17200    -0.04926
  E(xc)      -5.61033    -5.60938    -5.37826     0.00030    -0.01553    -0.00445
  Local     -13.82452   -13.88180   -27.77706    -0.01760     0.91912     0.26323
  n-local    -4.61077    -4.61313    -5.18302    -0.00073     0.03827     0.01096
  augment     0.23234     0.23218     0.20507    -0.00003     0.00182     0.00051
  Kinetic    19.08130    19.05148    11.81732    -0.00930     0.48580     0.13913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02428    -0.03647    -2.98130    -0.00378     0.19776     0.05663
  in kB      -0.03890    -0.05842    -4.77657    -0.00605     0.31684     0.09073
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.033       0.023      -4.776       0.016       0.323       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
 -----------------------------------------------------------------------------------------------
   0.336E+00 0.117E+01 -.176E+02   -.339E+00 -.118E+01 0.177E+02   0.656E-01 0.229E+00 -.342E+01   0.141E-06 -.135E-05 0.325E-04
   -.336E+00 -.117E+01 0.176E+02   0.339E+00 0.118E+01 -.177E+02   -.656E-01 -.229E+00 0.342E+01   -.109E-05 -.622E-05 -.268E-04
 -----------------------------------------------------------------------------------------------
   0.821E-06 0.310E-05 -.445E-05   0.000E+00 0.000E+00 0.000E+00   0.326E-06 0.796E-06 -.827E-06   -.947E-06 -.757E-05 0.576E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99140      4.96998      5.44892         0.063235      0.220619     -3.300143
      5.00860      5.03002      4.55108        -0.063235     -0.220623      3.300144
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000004      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434863 eV

  energy  without entropy=       -6.48434863  energy(sigma->0) =       -6.48434863
 d Force =-0.8087944E-06[-0.487E-03, 0.485E-03]  d Energy =-0.1917297E-05 0.111E-05
 d Force =-0.4112575E-05[ 0.260E-02,-0.261E-02]  d Ewald  =-0.4113159E-05 0.584E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1530: real time      0.1530


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484349  see above
  kinetic energy EKIN   =         0.027369
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.61 K)
  nose potential ES     =        -0.003110
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3544: real time      1.3569


--------------------------------------- Ionic step      177  -------------------------------------------




--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0758
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1186: real time      0.1186
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4371: real time      0.4372

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5866240E-06  (-0.5320625E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.81238E-05    rms(broyden)= 0.79281E-05
  rms(prec ) = 0.22213E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318641
  -Hartree energ DENC   =       -24.94396642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595461
  PAW double counting   =        15.50092384      -15.53675147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31738194
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434855 eV

  energy without entropy =       -6.48434855  energy(sigma->0) =       -6.48434855


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    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      0.1652: real time      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4675701E-06  (-0.9175665E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318641
  -Hartree energ DENC   =       -24.94399626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595802
  PAW double counting   =        15.50093656      -15.53676426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31735592
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434902 eV

  energy without entropy =       -6.48434902  energy(sigma->0) =       -6.48434902


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0602
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4211     alpha+bet : -0.0552

 val. band max:       -9.6586779580   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2053821644   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4532957936
 Fermi energy:        -9.5846904072

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2054      0.00000
      3      -0.1878      0.00000
      4       0.8812      0.00000
      5       0.8858      0.00000
      6       1.2863      0.00000
      7       1.3557      0.00000
      8       1.4088      0.00000
      9       1.7422      0.00000
     10       2.2470      0.00000
     11       2.2525      0.00000
     12       2.6574      0.00000
     13       2.6638      0.00000
     14       2.7067      0.00000
     15       2.7838      0.00000
     16       2.8463      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000   0.005  -0.000
 -4.032  -6.860  -0.001   0.011  -0.000
 -0.000  -0.001  -0.344  -0.001   0.000
  0.005   0.011  -0.001  -0.333  -0.000
 -0.000  -0.000   0.000  -0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.012  -0.245   0.004
 -0.368   0.054  -0.002   0.036  -0.001
  0.012  -0.002   0.000  -0.001   0.000
 -0.245   0.036  -0.001   0.024  -0.000
  0.004  -0.001   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1119: real time      0.1118
    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      -2.73270    -2.69691    13.28279     0.01127    -0.78468    -0.22809
  Hartree     7.42767     7.43360    10.08281     0.00183    -0.12736    -0.03702
  E(xc)      -5.61038    -5.60986    -5.37776     0.00017    -0.01150    -0.00334
  Local     -13.82229   -13.85353   -27.80754    -0.00977     0.68057     0.19783
  n-local    -4.61068    -4.61197    -5.18426    -0.00041     0.02834     0.00824
  augment     0.23235     0.23224     0.20501    -0.00002     0.00135     0.00039
  Kinetic    19.08245    19.06618    11.80143    -0.00516     0.35971     0.10456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02383    -0.03049    -2.98778    -0.00210     0.14643     0.04256
  in kB      -0.03818    -0.04886    -4.78696    -0.00336     0.23461     0.06819
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.032       0.032      -4.787       0.019       0.240       0.070

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.252E+00 0.868E+00 -.176E+02   -.254E+00 -.874E+00 0.177E+02   0.492E-01 0.169E+00 -.343E+01   0.118E-06 -.182E-05 0.197E-04
   -.252E+00 -.868E+00 0.176E+02   0.254E+00 0.874E+00 -.177E+02   -.492E-01 -.169E+00 0.343E+01   -.955E-06 -.633E-05 -.155E-04
 -----------------------------------------------------------------------------------------------
   0.725E-06 0.585E-05 -.463E-05   0.000E+00 0.000E+00 0.000E+00   0.275E-06 0.173E-05 -.395E-06   -.837E-06 -.815E-05 0.419E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99355      4.97780      5.44941         0.047469      0.163212     -3.303735
      5.00645      5.02220      4.55059        -0.047469     -0.163213      3.303735
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434902 eV

  energy  without entropy=       -6.48434902  energy(sigma->0) =       -6.48434902
 d Force =-0.1162939E-06[-0.484E-03, 0.484E-03]  d Energy = 0.3889846E-06-0.505E-06
 d Force =-0.3180729E-05[ 0.259E-02,-0.260E-02]  d Ewald  =-0.3181177E-05 0.448E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1532: real time      0.1532


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484349  see above
  kinetic energy EKIN   =         0.027257
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.30 K)
  nose potential ES     =        -0.003003
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0737: real time      0.0737
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3376: real time      1.3393


--------------------------------------- Ionic step      178  -------------------------------------------




--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1194: real time      0.1195
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4388: real time      0.4391

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2342860E-06  (-0.2476770E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.14148E-04    rms(broyden)= 0.14035E-04
  rms(prec ) = 0.25636E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318865
  -Hartree energ DENC   =       -24.94432896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599748
  PAW double counting   =        15.50006961      -15.53589783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706369
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434832 eV

  energy without entropy =       -6.48434832  energy(sigma->0) =       -6.48434832


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    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      0.1645: real time      0.1646

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4854235E-06  (-0.3874231E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318865
  -Hartree energ DENC   =       -24.94422900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598383
  PAW double counting   =        15.49998416      -15.53581200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31715087
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434880 eV

  energy without entropy =       -6.48434880  energy(sigma->0) =       -6.48434880


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4084     alpha+bet : -0.0552

 val. band max:       -9.6585754331   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2035959724   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4549794607
 Fermi energy:        -9.5844651317

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2036      0.00000
      3      -0.1729      0.00000
      4       0.8911      0.00000
      5       0.8959      0.00000
      6       1.3445      0.00000
      7       1.3606      0.00000
      8       1.3840      0.00000
      9       1.7418      0.00000
     10       2.2315      0.00000
     11       2.2438      0.00000
     12       2.6602      0.00000
     13       2.6723      0.00000
     14       2.7216      0.00000
     15       2.8343      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
 -2.340  -4.032  -0.000   0.005  -0.000
 -4.032  -6.860  -0.000   0.011  -0.000
 -0.000  -0.000  -0.344  -0.000   0.000
  0.005   0.011  -0.000  -0.333  -0.000
 -0.000  -0.000   0.000  -0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.008  -0.246   0.002
 -0.368   0.054  -0.001   0.036  -0.000
  0.008  -0.001   0.000  -0.001   0.000
 -0.246   0.036  -0.001   0.024  -0.000
  0.002  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1390: real time      0.1391
    FORLOC:  cpu time      0.0102: real time      0.0102
    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      0.1193: real time      0.1193
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73453    -2.71956    13.30727     0.00488    -0.50924    -0.15256
  Hartree     7.42736     7.42984    10.08684     0.00079    -0.08265    -0.02476
  E(xc)      -5.61043    -5.61022    -5.37743     0.00007    -0.00746    -0.00223
  Local     -13.82068   -13.83375   -27.82888    -0.00424     0.44168     0.13232
  n-local    -4.61061    -4.61114    -5.18513    -0.00018     0.01839     0.00551
  augment     0.23235     0.23229     0.20496    -0.00001     0.00088     0.00026
  Kinetic    19.08322    19.07641    11.79029    -0.00224     0.23345     0.06994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02358    -0.02639    -2.99234    -0.00091     0.09505     0.02847
  in kB      -0.03778    -0.04228    -4.79425    -0.00147     0.15229     0.04562
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.032       0.039      -4.794       0.021       0.156       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
 -----------------------------------------------------------------------------------------------
   0.169E+00 0.563E+00 -.176E+02   -.170E+00 -.567E+00 0.177E+02   0.329E-01 0.110E+00 -.343E+01   -.399E-06 0.939E-06 -.257E-04
   -.169E+00 -.563E+00 0.176E+02   0.170E+00 0.567E+00 -.177E+02   -.329E-01 -.110E+00 0.343E+01   0.799E-06 0.604E-05 0.185E-04
 -----------------------------------------------------------------------------------------------
   -.417E-06 -.605E-05 0.882E-05   0.000E+00 0.000E+00 0.000E+00   -.146E-06 -.223E-05 0.638E-06   0.399E-06 0.698E-05 -.721E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99569      4.98560      5.44975         0.031719      0.105841     -3.306223
      5.00431      5.01440      4.55025        -0.031719     -0.105843      3.306226
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434880 eV

  energy  without entropy=       -6.48434880  energy(sigma->0) =       -6.48434880
 d Force = 0.1520287E-06[-0.482E-03, 0.482E-03]  d Energy =-0.2164327E-06 0.368E-06
 d Force =-0.2237444E-05[ 0.258E-02,-0.259E-02]  d Ewald  =-0.2237760E-05 0.316E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1551: real time      0.1551


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484349  see above
  kinetic energy EKIN   =         0.027120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.72 K)
  nose potential ES     =        -0.002873
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
    WAVPRE:  cpu time      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3425: real time      1.3443


--------------------------------------- Ionic step      179  -------------------------------------------




--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0762
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1179: real time      0.1179
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4226: real time      0.4228

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3442066E-05  (-0.8839690E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.15315E-04    rms(broyden)= 0.15219E-04
  rms(prec ) = 0.39907E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318994
  -Hartree energ DENC   =       -24.94426429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598954
  PAW double counting   =        15.49934323      -15.53517049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711922
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434487 eV

  energy without entropy =       -6.48434487  energy(sigma->0) =       -6.48434487


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1197: real time      0.1198
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4185: real time      0.4186

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1230359E-05  (-0.6309858E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.10426E-04    rms(broyden)= 0.10418E-04
  rms(prec ) = 0.32002E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3398
  1.3398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318994
  -Hartree energ DENC   =       -24.94427616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599256
  PAW double counting   =        15.49945352      -15.53528108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711131
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434610 eV

  energy without entropy =       -6.48434610  energy(sigma->0) =       -6.48434610


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0498: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1191: real time      0.1191
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4123: real time      0.4125

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2182041E-05  (-0.1896648E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.57676E-05    rms(broyden)= 0.57668E-05
  rms(prec ) = 0.18669E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5152
  1.0043  4.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318994
  -Hartree energ DENC   =       -24.94418894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598183
  PAW double counting   =        15.49947586      -15.53530359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718982
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434829 eV

  energy without entropy =       -6.48434829  energy(sigma->0) =       -6.48434829


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0662: 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      0.1205: real time      0.1205
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4135: real time      0.4136

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2283171E-05  (-0.7051408E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.21181E-05    rms(broyden)= 0.21179E-05
  rms(prec ) = 0.28934E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8042
  5.3579  1.0288  2.0257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318994
  -Hartree energ DENC   =       -24.94406924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596793
  PAW double counting   =        15.49951095      -15.53533883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729775
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435057 eV

  energy without entropy =       -6.48435057  energy(sigma->0) =       -6.48435057


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    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      0.1798: real time      0.1799

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4426327E-07  (-0.3216272E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318994
  -Hartree energ DENC   =       -24.94406650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596762
  PAW double counting   =        15.49952039      -15.53534822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31730027
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435061 eV

  energy without entropy =       -6.48435061  energy(sigma->0) =       -6.48435061


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4142     alpha+bet : -0.0552

 val. band max:       -9.6586501371   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2047506976   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4538994395
 Fermi energy:        -9.5845599382

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2048      0.00000
      3      -0.1801      0.00000
      4       0.8874      0.00000
      5       0.8880      0.00000
      6       1.3182      0.00000
      7       1.3637      0.00000
      8       1.3958      0.00000
      9       1.7394      0.00000
     10       2.2448      0.00000
     11       2.2481      0.00000
     12       2.6619      0.00000
     13       2.6625      0.00000
     14       2.7078      0.00000
     15       2.8168      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
 -2.340  -4.032  -0.000   0.005  -0.000
 -4.032  -6.860  -0.000   0.011  -0.000
 -0.000  -0.000  -0.344  -0.000   0.000
  0.005   0.011  -0.000  -0.333  -0.000
 -0.000  -0.000   0.000  -0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368   0.004  -0.246   0.001
 -0.368   0.054  -0.001   0.036  -0.000
  0.004  -0.001   0.000  -0.000   0.000
 -0.246   0.036  -0.000   0.024  -0.000
  0.001  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1444: real time      0.1444
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1122: real time      0.1122
    FORHAR:  cpu time      0.0159: real time      0.0160
    MIXING:  cpu time      0.1249: real time      0.1249
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73563    -2.73254    13.32135     0.00113    -0.23389    -0.07705
  Hartree     7.42719     7.42770    10.08919     0.00018    -0.03796    -0.01251
  E(xc)      -5.61043    -5.61039    -5.37721     0.00002    -0.00343    -0.00113
  Local     -13.81973   -13.82243   -27.84120    -0.00098     0.20286     0.06683
  n-local    -4.61058    -4.61069    -5.18564    -0.00004     0.00845     0.00278
  augment     0.23236     0.23235     0.20493    -0.00000     0.00041     0.00014
  Kinetic    19.08376    19.08236    11.78391    -0.00052     0.10722     0.03532
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02331    -0.02389    -2.99493    -0.00021     0.04366     0.01438
  in kB      -0.03734    -0.03828    -4.79841    -0.00034     0.06995     0.02304
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.031       0.042      -4.798       0.022       0.072       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
 -----------------------------------------------------------------------------------------------
   0.852E-01 0.259E+00 -.176E+02   -.858E-01 -.260E+00 0.177E+02   0.166E-01 0.504E-01 -.343E+01   0.458E-07 0.219E-06 -.287E-07
   -.852E-01 -.259E+00 0.176E+02   0.858E-01 0.260E+00 -.177E+02   -.166E-01 -.504E-01 0.343E+01   -.362E-07 -.188E-07 0.848E-06
 -----------------------------------------------------------------------------------------------
   -.272E-07 -.326E-06 -.866E-06   0.000E+00 0.000E+00 0.000E+00   -.109E-07 -.889E-07 -.182E-06   0.953E-08 0.200E-06 0.819E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99782      4.99339      5.44995         0.016009      0.048594     -3.307681
      5.00218      5.00661      4.55005        -0.016009     -0.048595      3.307681
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435061 eV

  energy  without entropy=       -6.48435061  energy(sigma->0) =       -6.48435061
 d Force = 0.1057189E-06[-0.480E-03, 0.480E-03]  d Energy = 0.1812344E-05-0.171E-05
 d Force =-0.1289241E-05[ 0.257E-02,-0.257E-02]  d Ewald  =-0.1289419E-05 0.178E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1576


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484351  see above
  kinetic energy EKIN   =         0.026963
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.89 K)
  nose potential ES     =        -0.002723
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0727: real time      0.0727
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.5993: real time      2.6014


--------------------------------------- Ionic step      180  -------------------------------------------




--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1179: real time      0.1179
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4262: real time      0.4263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5515596E-05  (-0.1469113E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.14177E-04    rms(broyden)= 0.14097E-04
  rms(prec ) = 0.42004E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319028
  -Hartree energ DENC   =       -24.94374954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594272
  PAW double counting   =        15.49953423      -15.53536236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31758682
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434505 eV

  energy without entropy =       -6.48434505  energy(sigma->0) =       -6.48434505


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0559
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1278: real time      0.1278
    MIXING:  cpu time      0.1200: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4276: real time      0.4279

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1407904E-05  (-0.3924860E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.11361E-04    rms(broyden)= 0.11355E-04
  rms(prec ) = 0.34590E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5302
  1.5302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319028
  -Hartree energ DENC   =       -24.94379339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594474
  PAW double counting   =        15.49946339      -15.53529143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31754648
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434646 eV

  energy without entropy =       -6.48434646  energy(sigma->0) =       -6.48434646


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    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      0.1270: real time      0.1270
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      0.4120: real time      0.4120

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3432687E-05  (-0.4200785E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.39504E-05    rms(broyden)= 0.39491E-05
  rms(prec ) = 0.11305E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6800
  0.8881  4.4718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319028
  -Hartree energ DENC   =       -24.94401656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596512
  PAW double counting   =        15.49945153      -15.53527950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31734720
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434989 eV

  energy without entropy =       -6.48434989  energy(sigma->0) =       -6.48434989


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1787: real time      0.1788

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7524707E-06  (-0.1382347E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319028
  -Hartree energ DENC   =       -24.94410267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597265
  PAW double counting   =        15.49941911      -15.53524699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726946
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435065 eV

  energy without entropy =       -6.48435065  energy(sigma->0) =       -6.48435065


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4129     alpha+bet : -0.0552

 val. band max:       -9.6586347278   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2047715705   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4538631572
 Fermi energy:        -9.5846017031

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2048      0.00000
      3      -0.1795      0.00000
      4       0.8880      0.00000
      5       0.8881      0.00000
      6       1.3178      0.00000
      7       1.3594      0.00000
      8       1.4044      0.00000
      9       1.7444      0.00000
     10       2.2491      0.00000
     11       2.2517      0.00000
     12       2.6638      0.00000
     13       2.6641      0.00000
     14       2.7089      0.00000
     15       2.8126      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
 -2.340  -4.032   0.000   0.005  -0.000
 -4.032  -6.860   0.000   0.011  -0.000
  0.000   0.000  -0.344   0.000   0.000
  0.005   0.011   0.000  -0.333  -0.000
 -0.000  -0.000   0.000  -0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.001  -0.246   0.000
 -0.368   0.054   0.000   0.036  -0.000
 -0.001   0.000   0.000   0.000  -0.000
 -0.246   0.036   0.000   0.024  -0.000
  0.000  -0.000  -0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1480: real time      0.1480
    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      0.0160: real time      0.0160
    MIXING:  cpu time      0.1203: real time      0.1203
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73600    -2.73590    13.32508    -0.00000     0.04091    -0.00168
  Hartree     7.42712     7.42714    10.08981    -0.00000     0.00664    -0.00027
  E(xc)      -5.61044    -5.61044    -5.37716    -0.00000     0.00060    -0.00002
  Local     -13.81940   -13.81949   -27.84446     0.00000    -0.03548     0.00145
  n-local    -4.61056    -4.61057    -5.18578     0.00000    -0.00148     0.00006
  augment     0.23237     0.23237     0.20493    -0.00000    -0.00007     0.00000
  Kinetic    19.08392    19.08388    11.78220     0.00000    -0.01876     0.00077
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02324    -0.02326    -2.99563     0.00000    -0.00764     0.00031
  in kB      -0.03724    -0.03726    -4.79953     0.00000    -0.01224     0.00050
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.031       0.043      -4.800       0.022      -0.012       0.001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.185E-02 -.452E-01 -.176E+02   -.187E-02 0.455E-01 0.177E+02   0.361E-03 -.882E-02 -.343E+01   -.416E-06 0.165E-06 -.557E-05
   -.185E-02 0.452E-01 0.176E+02   0.187E-02 -.455E-01 -.177E+02   -.361E-03 0.882E-02 0.343E+01   -.361E-06 0.204E-06 0.692E-05
 -----------------------------------------------------------------------------------------------
   0.725E-06 -.567E-06 -.187E-05   -.867E-18 0.000E+00 0.000E+00   0.220E-06 -.160E-06 -.160E-06   -.776E-06 0.369E-06 0.136E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99995      5.00116      5.45000         0.000349     -0.008497     -3.308061
      5.00005      4.99884      4.55000        -0.000348      0.008497      3.308060
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435065 eV

  energy  without entropy=       -6.48435065  energy(sigma->0) =       -6.48435065
 d Force = 0.4443923E-07[-0.477E-03, 0.477E-03]  d Energy = 0.3320221E-07 0.112E-07
 d Force =-0.3424740E-06[ 0.255E-02,-0.255E-02]  d Ewald  =-0.3425217E-06 0.477E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1538: real time      0.1539


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484351  see above
  kinetic energy EKIN   =         0.026788
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.86 K)
  nose potential ES     =        -0.002554
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0006: real time      0.0014
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    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      2.1931: real time      2.1955


--------------------------------------- Ionic step      181  -------------------------------------------




--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0752
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1268: real time      0.1269
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4317: real time      0.4319

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4016904E-06  (-0.2275712E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.54135E-05    rms(broyden)= 0.51621E-05
  rms(prec ) = 0.13159E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318969
  -Hartree energ DENC   =       -24.94420496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597994
  PAW double counting   =        15.49955003      -15.53537765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717296
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434949 eV

  energy without entropy =       -6.48434949  energy(sigma->0) =       -6.48434949


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1807: real time      0.1809

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2565967E-06  (-0.9035546E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318969
  -Hartree energ DENC   =       -24.94418207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597760
  PAW double counting   =        15.49956740      -15.53539504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719374
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434975 eV

  energy without entropy =       -6.48434975  energy(sigma->0) =       -6.48434975


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4068     alpha+bet : -0.0552

 val. band max:       -9.6585968715   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2038969877   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4546998838
 Fermi energy:        -9.5844938155

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2039      0.00000
      3      -0.1721      0.00000
      4       0.8906      0.00000
      5       0.8951      0.00000
      6       1.3449      0.00000
      7       1.3643      0.00000
      8       1.3863      0.00000
      9       1.7487      0.00000
     10       2.2353      0.00000
     11       2.2495      0.00000
     12       2.6639      0.00000
     13       2.6725      0.00000
     14       2.7178      0.00000
     15       2.8337      0.00000
     16       2.8659      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.005   0.000
 -4.032  -6.860   0.000   0.011   0.000
  0.000   0.000  -0.344   0.000   0.000
  0.005   0.011   0.000  -0.333   0.000
  0.000   0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.005  -0.246  -0.001
 -0.368   0.054   0.001   0.036   0.000
 -0.005   0.001   0.000   0.000   0.000
 -0.246   0.036   0.000   0.024   0.000
 -0.001   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1416: real time      0.1416
    FORLOC:  cpu time      0.0097: real time      0.0097
    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      0.1197: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73566    -2.72973    13.31857     0.00145     0.31472     0.07343
  Hartree     7.42718     7.42816    10.08872     0.00024     0.05108     0.01192
  E(xc)      -5.61044    -5.61036    -5.37726     0.00002     0.00461     0.00108
  Local     -13.81970   -13.82488   -27.83876    -0.00126    -0.27296    -0.06369
  n-local    -4.61057    -4.61078    -5.18554    -0.00005    -0.01137    -0.00265
  augment     0.23236     0.23233     0.20494    -0.00000    -0.00055    -0.00013
  Kinetic    19.08375    19.08106    11.78516    -0.00067    -0.14427    -0.03366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02333    -0.02445    -2.99443    -0.00027    -0.05874    -0.01371
  in kB      -0.03738    -0.03917    -4.79760    -0.00044    -0.09411    -0.02196
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.031       0.040      -4.798       0.021      -0.095      -0.022

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.812E-01 -.348E+00 -.176E+02   0.817E-01 0.350E+00 0.177E+02   -.158E-01 -.678E-01 -.343E+01   -.624E-06 -.936E-06 -.123E-04
   0.812E-01 0.348E+00 0.176E+02   -.817E-01 -.350E+00 -.177E+02   0.158E-01 0.678E-01 0.343E+01   0.634E-06 0.395E-05 0.653E-05
 -----------------------------------------------------------------------------------------------
   -.526E-06 -.188E-05 0.655E-05   0.000E+00 0.000E+00 0.000E+00   -.312E-06 -.724E-06 0.626E-06   0.104E-07 0.302E-05 -.574E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00208      5.00889      5.44991        -0.015260     -0.065392     -3.307390
      4.99792      4.99111      4.55009         0.015260      0.065392      3.307392
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434975 eV

  energy  without entropy=       -6.48434975  energy(sigma->0) =       -6.48434975
 d Force =-0.6343927E-07[-0.474E-03, 0.473E-03]  d Energy =-0.8975644E-06 0.834E-06
 d Force = 0.5968411E-06[ 0.254E-02,-0.254E-02]  d Ewald  = 0.5969248E-06-0.836E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484350  see above
  kinetic energy EKIN   =         0.026597
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.65 K)
  nose potential ES     =        -0.002370
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0731: real time      0.0731
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3552: real time      1.3572


--------------------------------------- Ionic step      182  -------------------------------------------




--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1228: real time      0.1229
    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) : 0.8897803E-06  (-0.2933373E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.72406E-05    rms(broyden)= 0.70165E-05
  rms(prec ) = 0.20657E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318816
  -Hartree energ DENC   =       -24.94428728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598734
  PAW double counting   =        15.50017235      -15.53600002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709559
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434860 eV

  energy without entropy =       -6.48434860  energy(sigma->0) =       -6.48434860


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1806: real time      0.1807

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4182590E-06  (-0.1471200E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318816
  -Hartree energ DENC   =       -24.94424632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598298
  PAW double counting   =        15.50017305      -15.53600070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713262
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434902 eV

  energy without entropy =       -6.48434902  energy(sigma->0) =       -6.48434902


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4062     alpha+bet : -0.0552

 val. band max:       -9.6585663112   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2035486116   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4550176996
 Fermi energy:        -9.5844497561

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2035      0.00000
      3      -0.1713      0.00000
      4       0.8907      0.00000
      5       0.8962      0.00000
      6       1.3469      0.00000
      7       1.3625      0.00000
      8       1.3864      0.00000
      9       1.7489      0.00000
     10       2.2322      0.00000
     11       2.2480      0.00000
     12       2.6633      0.00000
     13       2.6740      0.00000
     14       2.7200      0.00000
     15       2.8347      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
 -2.340  -4.032   0.000   0.005   0.000
 -4.032  -6.860   0.000   0.011   0.000
  0.000   0.000  -0.344   0.000   0.000
  0.005   0.011   0.000  -0.333   0.000
  0.000   0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.009  -0.246  -0.002
 -0.368   0.054   0.001   0.036   0.000
 -0.009   0.001   0.000   0.001   0.000
 -0.246   0.036   0.001   0.024   0.000
 -0.002   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1118: real time      0.1119
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1208: real time      0.1209
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73461    -2.71414    13.30194     0.00547     0.58712     0.14816
  Hartree     7.42734     7.43074    10.08595     0.00089     0.09529     0.02405
  E(xc)      -5.61043    -5.61014    -5.37751     0.00008     0.00860     0.00217
  Local     -13.82061   -13.83848   -27.82422    -0.00475    -0.50921    -0.12850
  n-local    -4.61060    -4.61134    -5.18494    -0.00020    -0.02120    -0.00535
  augment     0.23235     0.23228     0.20497    -0.00001    -0.00102    -0.00026
  Kinetic    19.08326    19.07395    11.79272    -0.00251    -0.26913    -0.06792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02356    -0.02739    -2.99135    -0.00102    -0.10956    -0.02765
  in kB      -0.03774    -0.04389    -4.79267    -0.00164    -0.17553    -0.04430
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.032       0.035      -4.793       0.020      -0.178      -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
 -----------------------------------------------------------------------------------------------
   -.164E+00 -.649E+00 -.176E+02   0.165E+00 0.654E+00 0.177E+02   -.320E-01 -.127E+00 -.343E+01   -.609E-06 -.780E-06 -.168E-04
   0.164E+00 0.649E+00 0.176E+02   -.165E+00 -.654E+00 -.177E+02   0.320E-01 0.127E+00 0.343E+01   0.105E-05 0.600E-05 0.181E-04
 -----------------------------------------------------------------------------------------------
   -.518E-07 -.228E-05 -.294E-05   0.000E+00 0.000E+00 0.000E+00   0.173E-07 -.831E-06 -.173E-06   0.446E-06 0.522E-05 0.130E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00419      5.01660      5.44967        -0.030812     -0.122050     -3.305685
      4.99581      4.98340      4.55033         0.030812      0.122053      3.305683
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434902 eV

  energy  without entropy=       -6.48434902  energy(sigma->0) =       -6.48434902
 d Force =-0.1612695E-06[-0.470E-03, 0.470E-03]  d Energy =-0.7281180E-06 0.567E-06
 d Force = 0.1523101E-05[ 0.252E-02,-0.252E-02]  d Ewald  = 0.1523313E-05-0.211E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1563: real time      0.1563


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484349  see above
  kinetic energy EKIN   =         0.026396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.31 K)
  nose potential ES     =        -0.002173
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3479: real time      1.3497


--------------------------------------- Ionic step      183  -------------------------------------------




--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0756
    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
    CHARGE:  cpu time      0.1205: real time      0.1205
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4276: real time      0.4277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1648209E-05  (-0.2745232E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.36694E-05    rms(broyden)= 0.32817E-05
  rms(prec ) = 0.65409E-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  =         7.85318573
  -Hartree energ DENC   =       -24.94410802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596867
  PAW double counting   =        15.50114898      -15.53697669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725535
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435025 eV

  energy without entropy =       -6.48435025  energy(sigma->0) =       -6.48435025


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0580: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1808: real time      0.1809

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2498535E-07  (-0.7438601E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318573
  -Hartree energ DENC   =       -24.94410862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596925
  PAW double counting   =        15.50115934      -15.53698710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725532
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435028 eV

  energy without entropy =       -6.48435028  energy(sigma->0) =       -6.48435028


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4010     alpha+bet : -0.0552

 val. band max:       -9.6586276586   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043748050   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542528536
 Fermi energy:        -9.5844768545

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2044      0.00000
      3      -0.1692      0.00000
      4       0.8916      0.00000
      5       0.8930      0.00000
      6       1.3376      0.00000
      7       1.3720      0.00000
      8       1.4060      0.00000
      9       1.7567      0.00000
     10       2.2573      0.00000
     11       2.2631      0.00000
     12       2.6683      0.00000
     13       2.6708      0.00000
     14       2.7162      0.00000
     15       2.8381      0.00000
     16       2.8739      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.005   0.000
 -4.032  -6.860   0.001   0.011   0.000
  0.000   0.001  -0.344   0.001   0.000
  0.005   0.011   0.001  -0.333   0.000
  0.000   0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.013  -0.245  -0.003
 -0.368   0.054   0.002   0.036   0.001
 -0.013   0.002   0.000   0.001   0.000
 -0.245   0.036   0.001   0.024   0.000
 -0.003   0.001   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1375: real time      0.1375
    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      0.0163: real time      0.0163
    MIXING:  cpu time      0.1227: real time      0.1227
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73286    -2.68927    13.27531     0.01202     0.85772     0.22241
  Hartree     7.42764     7.43487    10.08155     0.00195     0.13921     0.03610
  E(xc)      -5.61039    -5.60976    -5.37788     0.00018     0.01256     0.00326
  Local     -13.82214   -13.86020   -27.80099    -0.01042    -0.74392    -0.19290
  n-local    -4.61067    -4.61223    -5.18399    -0.00043    -0.03098    -0.00803
  augment     0.23235     0.23222     0.20502    -0.00002    -0.00148    -0.00038
  Kinetic    19.08249    19.06267    11.80483    -0.00551    -0.39319    -0.10195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02384    -0.03196    -2.98640    -0.00224    -0.16006    -0.04150
  in kB      -0.03820    -0.05121    -4.78475    -0.00359    -0.25645    -0.06649
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.032       0.027      -4.785       0.018      -0.260      -0.068

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.246E+00 -.949E+00 -.176E+02   0.248E+00 0.956E+00 0.177E+02   -.480E-01 -.185E+00 -.343E+01   0.641E-06 0.888E-06 -.500E-05
   0.246E+00 0.949E+00 0.176E+02   -.248E+00 -.956E+00 -.177E+02   0.480E-01 0.185E+00 0.343E+01   0.714E-06 0.140E-05 0.539E-07
 -----------------------------------------------------------------------------------------------
   -.480E-06 -.158E-05 0.625E-05   0.000E+00 0.000E+00 0.000E+00   -.665E-07 -.536E-06 0.531E-06   0.136E-05 0.229E-05 -.494E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00629      5.02427      5.44930        -0.046295     -0.178426     -3.302956
      4.99371      4.97573      4.55070         0.046296      0.178426      3.302958
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435028 eV

  energy  without entropy=       -6.48435028  energy(sigma->0) =       -6.48435028
 d Force =-0.3530852E-07[-0.466E-03, 0.466E-03]  d Energy = 0.1254935E-05-0.129E-05
 d Force = 0.2431196E-05[ 0.250E-02,-0.250E-02]  d Ewald  = 0.2431530E-05-0.334E-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  =        -6.484350  see above
  kinetic energy EKIN   =         0.026187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.88 K)
  nose potential ES     =        -0.001968
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0734: real time      0.0734
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3492: real time      1.3509


--------------------------------------- Ionic step      184  -------------------------------------------




--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1261: real time      0.1261
    MIXING:  cpu time      0.1194: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4319: real time      0.4321

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4765863E-07  (-0.5615869E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.57421E-05    rms(broyden)= 0.55061E-05
  rms(prec ) = 0.10963E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318241
  -Hartree energ DENC   =       -24.94398304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595861
  PAW double counting   =        15.50243987      -15.53826776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31736672
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435020 eV

  energy without entropy =       -6.48435020  energy(sigma->0) =       -6.48435020


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1801: real time      0.1802

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1409243E-06  (-0.1883375E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318241
  -Hartree energ DENC   =       -24.94399442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595934
  PAW double counting   =        15.50241877      -15.53824664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31735624
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435034 eV

  energy without entropy =       -6.48435034  energy(sigma->0) =       -6.48435034


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4153     alpha+bet : -0.0552

 val. band max:       -9.6586781185   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2051998055   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4534783130
 Fermi energy:        -9.5846072387

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2052      0.00000
      3      -0.1825      0.00000
      4       0.8845      0.00000
      5       0.8880      0.00000
      6       1.3010      0.00000
      7       1.3603      0.00000
      8       1.4106      0.00000
      9       1.7424      0.00000
     10       2.2503      0.00000
     11       2.2581      0.00000
     12       2.6598      0.00000
     13       2.6639      0.00000
     14       2.7096      0.00000
     15       2.8002      0.00000
     16       2.8603      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.005   0.000
 -4.032  -6.860   0.001   0.011   0.000
  0.000   0.001  -0.344   0.001   0.000
  0.005   0.011   0.001  -0.333   0.000
  0.000   0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.017  -0.245  -0.005
 -0.368   0.054   0.003   0.036   0.001
 -0.017   0.003   0.000   0.002   0.000
 -0.245   0.036   0.002   0.024   0.000
 -0.005   0.001   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1460: real time      0.1460
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0196
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1185: real time      0.1185
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73042    -2.65526    13.23886     0.02105     1.12617     0.29607
  Hartree     7.42805     7.44051    10.07552     0.00342     0.18278     0.04805
  E(xc)      -5.61035    -5.60925    -5.37840     0.00031     0.01649     0.00434
  Local     -13.82427   -13.88991   -27.76917    -0.01826    -0.97675    -0.25678
  n-local    -4.61076    -4.61346    -5.18269    -0.00076    -0.04067    -0.01069
  augment     0.23234     0.23216     0.20509    -0.00004    -0.00194    -0.00050
  Kinetic    19.08141    19.04723    11.82141    -0.00965    -0.51626    -0.13572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02426    -0.03822    -2.97964    -0.00392    -0.21017    -0.05524
  in kB      -0.03886    -0.06124    -4.77391    -0.00629    -0.33672    -0.08851
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.033       0.016      -4.774       0.015      -0.342      -0.090

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 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+00 -.125E+01 -.176E+02   0.330E+00 0.126E+01 0.177E+02   -.640E-01 -.243E+00 -.342E+01   0.961E-06 0.938E-06 0.108E-04
   0.328E+00 0.125E+01 0.176E+02   -.330E+00 -.126E+01 -.177E+02   0.640E-01 0.243E+00 0.342E+01   0.165E-08 -.279E-05 -.853E-05
 -----------------------------------------------------------------------------------------------
   -.326E-06 0.673E-06 -.243E-05   0.000E+00 0.000E+00 0.000E+00   -.762E-07 0.166E-06 -.230E-06   0.962E-06 -.185E-05 0.223E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00839      5.03191      5.44879        -0.061699     -0.234498     -3.299212
      4.99161      4.96809      4.55121         0.061699      0.234497      3.299211
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435034 eV

  energy  without entropy=       -6.48435034  energy(sigma->0) =       -6.48435034
 d Force = 0.4557740E-06[-0.462E-03, 0.463E-03]  d Energy = 0.6828034E-07 0.387E-06
 d Force = 0.3316576E-05[ 0.248E-02,-0.247E-02]  d Ewald  = 0.3317028E-05-0.451E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1540: real time      0.1541


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484350  see above
  kinetic energy EKIN   =         0.025974
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.42 K)
  nose potential ES     =        -0.001757
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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      0.0752: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3583: real time      1.3601


--------------------------------------- Ionic step      185  -------------------------------------------




--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1262: real time      0.1262
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4372: real time      0.4373

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5611020E-07  (-0.6037281E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.78489E-05    rms(broyden)= 0.76656E-05
  rms(prec ) = 0.18480E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317824
  -Hartree energ DENC   =       -24.94389668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595294
  PAW double counting   =        15.50392662      -15.53975460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31744320
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435026 eV

  energy without entropy =       -6.48435026  energy(sigma->0) =       -6.48435026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1646: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3711429E-06  (-0.8622756E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317824
  -Hartree energ DENC   =       -24.94393111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595610
  PAW double counting   =        15.50392855      -15.53975652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31741233
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435063 eV

  energy without entropy =       -6.48435063  energy(sigma->0) =       -6.48435063


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4237     alpha+bet : -0.0552

 val. band max:       -9.6587061643   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055780947   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4531280697
 Fermi energy:        -9.5847021602

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2056      0.00000
      3      -0.1897      0.00000
      4       0.8814      0.00000
      5       0.8865      0.00000
      6       1.2868      0.00000
      7       1.3523      0.00000
      8       1.4059      0.00000
      9       1.7309      0.00000
     10       2.2422      0.00000
     11       2.2522      0.00000
     12       2.6535      0.00000
     13       2.6594      0.00000
     14       2.7085      0.00000
     15       2.7816      0.00000
     16       2.8490      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.005   0.000
 -4.032  -6.860   0.001   0.011   0.000
  0.000   0.001  -0.344   0.001   0.000
  0.005   0.011   0.001  -0.333   0.000
  0.000   0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.022  -0.245  -0.006
 -0.368   0.054   0.003   0.036   0.001
 -0.022   0.003   0.000   0.002   0.000
 -0.245   0.036   0.002   0.024   0.001
 -0.006   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1488: real time      0.1488
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1180: real time      0.1181
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72731    -2.61226    13.19274     0.03253     1.39214     0.36905
  Hartree     7.42857     7.44764    10.06789     0.00528     0.22595     0.05990
  E(xc)      -5.61030    -5.60863    -5.37906     0.00048     0.02039     0.00540
  Local     -13.82699   -13.92746   -27.72892    -0.02821    -1.20742    -0.32008
  n-local    -4.61087    -4.61500    -5.18104    -0.00117    -0.05028    -0.01333
  augment     0.23233     0.23209     0.20517    -0.00006    -0.00240    -0.00063
  Kinetic    19.08001    19.02771    11.84238    -0.01491    -0.63818    -0.16918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02481    -0.04615    -2.97110    -0.00606    -0.25981    -0.06887
  in kB      -0.03976    -0.07394    -4.76022    -0.00971    -0.41626    -0.11034
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.034       0.003      -4.760       0.011      -0.423      -0.112

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.410E+00 -.154E+01 -.175E+02   0.412E+00 0.156E+01 0.176E+02   -.799E-01 -.301E+00 -.342E+01   0.404E-06 0.185E-06 0.154E-04
   0.410E+00 0.154E+01 0.175E+02   -.412E+00 -.156E+01 -.176E+02   0.799E-01 0.301E+00 0.342E+01   -.107E-05 -.582E-05 -.134E-04
 -----------------------------------------------------------------------------------------------
   0.349E-06 0.470E-05 -.210E-05   0.000E+00 0.000E+00 0.000E+00   0.206E-06 0.157E-05 -.205E-06   -.667E-06 -.563E-05 0.202E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01047      5.03950      5.44814        -0.077010     -0.290267     -3.294453
      4.98953      4.96050      4.55186         0.077009      0.290268      3.294453
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435063 eV

  energy  without entropy=       -6.48435063  energy(sigma->0) =       -6.48435063
 d Force = 0.1117315E-05[-0.457E-03, 0.460E-03]  d Energy = 0.2863287E-06 0.831E-06
 d Force = 0.4175276E-05[ 0.246E-02,-0.245E-02]  d Ewald  = 0.4175836E-05-0.560E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1561: 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  =        -6.484351  see above
  kinetic energy EKIN   =         0.025762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.95 K)
  nose potential ES     =        -0.001543
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0794: real time      0.0795
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3583: real time      1.3599


--------------------------------------- Ionic step      186  -------------------------------------------




--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0750
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1250: real time      0.1250
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4431: real time      0.4432

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2552536E-05  (-0.9015352E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.77655E-05    rms(broyden)= 0.75866E-05
  rms(prec ) = 0.10960E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317323
  -Hartree energ DENC   =       -24.94409149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597394
  PAW double counting   =        15.50556135      -15.54138924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726704
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435281 eV

  energy without entropy =       -6.48435281  energy(sigma->0) =       -6.48435281


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0426: real time      0.0426
       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) :-0.1367863E-06  (-0.1572022E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317323
  -Hartree energ DENC   =       -24.94407115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597049
  PAW double counting   =        15.50552888      -15.54135670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728413
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435295 eV

  energy without entropy =       -6.48435295  energy(sigma->0) =       -6.48435295


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4228     alpha+bet : -0.0552

 val. band max:       -9.6586420648   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2047392021   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4539028627
 Fermi energy:        -9.5846540789

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2047      0.00000
      3      -0.1861      0.00000
      4       0.8857      0.00000
      5       0.8880      0.00000
      6       1.3148      0.00000
      7       1.3566      0.00000
      8       1.3780      0.00000
      9       1.7276      0.00000
     10       2.2275      0.00000
     11       2.2374      0.00000
     12       2.6570      0.00000
     13       2.6607      0.00000
     14       2.7055      0.00000
     15       2.8029      0.00000
     16       2.8464      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.005   0.000
 -4.032  -6.860   0.001   0.011   0.000
  0.001   0.001  -0.344   0.001   0.000
  0.005   0.011   0.001  -0.333   0.000
  0.000   0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.026  -0.244  -0.007
 -0.368   0.054   0.004   0.036   0.001
 -0.026   0.004   0.000   0.002   0.000
 -0.244   0.036   0.002   0.024   0.001
 -0.007   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1462: real time      0.1462
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0197
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.72353    -2.56044    13.13714     0.04641     1.65531     0.44126
  Hartree     7.42920     7.45623    10.05865     0.00753     0.26867     0.07162
  E(xc)      -5.61026    -5.60789    -5.37989     0.00068     0.02425     0.00646
  Local     -13.83029   -13.97271   -27.68034    -0.04025    -1.43568    -0.38272
  n-local    -4.61100    -4.61685    -5.17904    -0.00167    -0.05978    -0.01594
  augment     0.23231     0.23202     0.20526    -0.00008    -0.00284    -0.00076
  Kinetic    19.07826    19.00412    11.86765    -0.02127    -0.75883    -0.20229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02557    -0.05578    -2.96081    -0.00865    -0.30892    -0.08235
  in kB      -0.04096    -0.08936    -4.74375    -0.01385    -0.49494    -0.13194
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.035      -0.014      -4.743       0.007      -0.503      -0.134

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.491E+00 -.184E+01 -.175E+02   0.494E+00 0.185E+01 0.176E+02   -.957E-01 -.359E+00 -.341E+01   -.560E-06 -.415E-06 -.484E-05
   0.491E+00 0.184E+01 0.175E+02   -.494E+00 -.185E+01 -.176E+02   0.957E-01 0.359E+00 0.341E+01   -.453E-06 -.774E-07 0.344E-06
 -----------------------------------------------------------------------------------------------
   0.551E-06 0.213E-06 0.474E-05   0.000E+00 0.000E+00 0.000E+00   0.797E-07 -.173E-06 0.525E-06   -.101E-05 -.493E-06 -.450E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01254      5.04705      5.44736        -0.092227     -0.345748     -3.288678
      4.98746      4.95295      4.55264         0.092226      0.345748      3.288678
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435295 eV

  energy  without entropy=       -6.48435295  energy(sigma->0) =       -6.48435295
 d Force = 0.1569512E-05[-0.453E-03, 0.456E-03]  d Energy = 0.2318180E-05-0.749E-06
 d Force = 0.5003877E-05[ 0.244E-02,-0.243E-02]  d Ewald  = 0.5004544E-05-0.668E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1551: real time      0.1551


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484353  see above
  kinetic energy EKIN   =         0.025554
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.53 K)
  nose potential ES     =        -0.001332
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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      0.0731: real time      0.0731
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3580: real time      1.3597


--------------------------------------- Ionic step      187  -------------------------------------------




--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0756
    SETDIJ:  cpu time      0.0673: real time      0.0673
     EDDAV:  cpu time      0.0578: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1179: real time      0.1179
    MIXING:  cpu time      0.1198: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4384: real time      0.4387

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1397566E-07  (-0.1840808E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.67526E-05    rms(broyden)= 0.65673E-05
  rms(prec ) = 0.16702E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316743
  -Hartree energ DENC   =       -24.94417517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598117
  PAW double counting   =        15.50719434      -15.54302199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718503
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435283 eV

  energy without entropy =       -6.48435283  energy(sigma->0) =       -6.48435283


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1652: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4693916E-06  (-0.2799567E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316743
  -Hartree energ DENC   =       -24.94416590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598039
  PAW double counting   =        15.50722606      -15.54305380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719391
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435329 eV

  energy without entropy =       -6.48435329  energy(sigma->0) =       -6.48435329


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4119     alpha+bet : -0.0552

 val. band max:       -9.6585969532   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2035500319   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4550469213
 Fermi energy:        -9.5845232193

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2036      0.00000
      3      -0.1756      0.00000
      4       0.8896      0.00000
      5       0.8945      0.00000
      6       1.3406      0.00000
      7       1.3600      0.00000
      8       1.3799      0.00000
      9       1.7419      0.00000
     10       2.2207      0.00000
     11       2.2366      0.00000
     12       2.6622      0.00000
     13       2.6710      0.00000
     14       2.7127      0.00000
     15       2.8319      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
 -2.340  -4.032   0.001   0.005   0.000
 -4.032  -6.860   0.001   0.011   0.000
  0.001   0.001  -0.344   0.001   0.000
  0.005   0.011   0.001  -0.333   0.000
  0.000   0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.030  -0.244  -0.008
 -0.368   0.054   0.004   0.036   0.001
 -0.030   0.004   0.000   0.003   0.000
 -0.244   0.036   0.003   0.024   0.001
 -0.008   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1462: real time      0.1462
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1124: real time      0.1124
    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      -2.71910    -2.49997    13.07223     0.06265     1.91542     0.51264
  Hartree     7.42993     7.46626    10.04789     0.01017     0.31088     0.08320
  E(xc)      -5.61021    -5.60702    -5.38084     0.00092     0.02805     0.00751
  Local     -13.83415   -14.02552   -27.62365    -0.05434    -1.66127    -0.44462
  n-local    -4.61116    -4.61902    -5.17671    -0.00226    -0.06917    -0.01851
  augment     0.23229     0.23194     0.20538    -0.00010    -0.00329    -0.00089
  Kinetic    19.07623    18.97661    11.89716    -0.02871    -0.87806    -0.23500
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02641    -0.06697    -2.94880    -0.01167    -0.35745    -0.09568
  in kB      -0.04232    -0.10730    -4.72451    -0.01870    -0.57269    -0.15329
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.037      -0.032      -4.723       0.002      -0.582      -0.156

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.571E+00 -.213E+01 -.175E+02   0.575E+00 0.215E+01 0.176E+02   -.111E+00 -.416E+00 -.340E+01   -.128E-05 -.194E-05 -.122E-04
   0.571E+00 0.213E+01 0.175E+02   -.575E+00 -.215E+01 -.176E+02   0.111E+00 0.416E+00 0.340E+01   0.597E-06 0.517E-05 0.122E-04
 -----------------------------------------------------------------------------------------------
   0.103E-05 -.182E-05 -.176E-06   0.000E+00 0.000E+00 0.000E+00   0.105E-06 -.820E-06 -.101E-06   -.680E-06 0.322E-05 -.523E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01460      5.05455      5.44644        -0.107346     -0.400920     -3.281933
      4.98540      4.94545      4.55356         0.107346      0.400921      3.281932
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435329 eV

  energy  without entropy=       -6.48435329  energy(sigma->0) =       -6.48435329
 d Force = 0.1669507E-05[-0.450E-03, 0.453E-03]  d Energy = 0.3465810E-06 0.132E-05
 d Force = 0.5799439E-05[ 0.242E-02,-0.241E-02]  d Ewald  = 0.5800202E-05-0.764E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1550: real time      0.1551


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484353  see above
  kinetic energy EKIN   =         0.025352
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.19 K)
  nose potential ES     =        -0.001125
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 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      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3513: real time      1.3531


--------------------------------------- Ionic step      188  -------------------------------------------




--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0746
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1212
    MIXING:  cpu time      0.1216: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4417: real time      0.4418

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2199136E-05  (-0.1769867E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.72877E-05    rms(broyden)= 0.71125E-05
  rms(prec ) = 0.16046E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316087
  -Hartree energ DENC   =       -24.94418407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598019
  PAW double counting   =        15.50894792      -15.54477575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717061
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435502 eV

  energy without entropy =       -6.48435502  energy(sigma->0) =       -6.48435502


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    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      0.1658: real time      0.1659

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3393643E-06  (-0.5735156E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316087
  -Hartree energ DENC   =       -24.94415547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597673
  PAW double counting   =        15.50894233      -15.54477012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719613
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435536 eV

  energy without entropy =       -6.48435536  energy(sigma->0) =       -6.48435536


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4090     alpha+bet : -0.0552

 val. band max:       -9.6585980668   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2038712828   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4547267840
 Fermi energy:        -9.5844909657

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2039      0.00000
      3      -0.1736      0.00000
      4       0.8898      0.00000
      5       0.8943      0.00000
      6       1.3436      0.00000
      7       1.3627      0.00000
      8       1.3830      0.00000
      9       1.7485      0.00000
     10       2.2263      0.00000
     11       2.2413      0.00000
     12       2.6637      0.00000
     13       2.6715      0.00000
     14       2.7126      0.00000
     15       2.8348      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
 -2.340  -4.032   0.001   0.005   0.000
 -4.032  -6.860   0.001   0.011   0.000
  0.001   0.001  -0.344   0.001   0.000
  0.005   0.011   0.001  -0.333   0.000
  0.000   0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.034  -0.243  -0.009
 -0.368   0.054   0.005   0.036   0.001
 -0.034   0.005   0.000   0.003   0.000
 -0.243   0.036   0.003   0.024   0.001
 -0.009   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1367: real time      0.1367
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1232: 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      -2.71403    -2.43101    12.99820     0.08120     2.17220     0.58311
  Hartree     7.43076     7.47768    10.03561     0.01318     0.35256     0.09464
  E(xc)      -5.61013    -5.60602    -5.38191     0.00119     0.03181     0.00854
  Local     -13.83857   -14.08573   -27.55899    -0.07042    -1.88398    -0.50575
  n-local    -4.61133    -4.62148    -5.17406    -0.00292    -0.07845    -0.02106
  augment     0.23227     0.23184     0.20551    -0.00014    -0.00374    -0.00101
  Kinetic    19.07392    18.94524    11.93081    -0.03722    -0.99577    -0.26731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02736    -0.07973    -2.93509    -0.01514    -0.40536    -0.10883
  in kB      -0.04384    -0.12774    -4.70254    -0.02425    -0.64947    -0.17436
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.038      -0.054      -4.701      -0.004      -0.660      -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
 -----------------------------------------------------------------------------------------------
   -.651E+00 -.243E+01 -.174E+02   0.656E+00 0.244E+01 0.175E+02   -.127E+00 -.473E+00 -.340E+01   0.145E-06 -.715E-06 -.112E-04
   0.651E+00 0.243E+01 0.174E+02   -.656E+00 -.244E+01 -.175E+02   0.127E+00 0.473E+00 0.340E+01   0.137E-05 0.463E-05 0.884E-05
 -----------------------------------------------------------------------------------------------
   -.155E-05 -.300E-05 0.982E-06   0.000E+00 0.000E+00 0.000E+00   -.522E-06 -.977E-06 0.481E-06   0.152E-05 0.392E-05 -.239E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01665      5.06201      5.44540        -0.122383     -0.455763     -3.274221
      4.98335      4.93799      4.55460         0.122382      0.455762      3.274220
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435536 eV

  energy  without entropy=       -6.48435536  energy(sigma->0) =       -6.48435536
 d Force = 0.1569650E-05[-0.446E-03, 0.449E-03]  d Energy = 0.2069108E-05-0.499E-06
 d Force = 0.6559511E-05[ 0.241E-02,-0.239E-02]  d Ewald  = 0.6560369E-05-0.858E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1553: real time      0.1554


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484355  see above
  kinetic energy EKIN   =         0.025159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.96 K)
  nose potential ES     =        -0.000926
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0759: real time      0.0759
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3513: real time      1.3532


--------------------------------------- Ionic step      189  -------------------------------------------




--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0759
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1260: real time      0.1260
    MIXING:  cpu time      0.1205: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4461: real time      0.4463

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2764827E-05  (-0.1435440E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.43513E-05    rms(broyden)= 0.40654E-05
  rms(prec ) = 0.83482E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315359
  -Hartree energ DENC   =       -24.94406525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596470
  PAW double counting   =        15.51066139      -15.54648920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726944
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435779 eV

  energy without entropy =       -6.48435779  energy(sigma->0) =       -6.48435779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0430: 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) :-0.2062219E-07  (-0.1148148E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315359
  -Hartree energ DENC   =       -24.94407604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596651
  PAW double counting   =        15.51067450      -15.54650236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726044
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435781 eV

  energy without entropy =       -6.48435781  energy(sigma->0) =       -6.48435781


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4021     alpha+bet : -0.0552

 val. band max:       -9.6586302219   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2049273375   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4537028844
 Fermi energy:        -9.5845054262

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2049      0.00000
      3      -0.1711      0.00000
      4       0.8907      0.00000
      5       0.8920      0.00000
      6       1.3313      0.00000
      7       1.3695      0.00000
      8       1.4128      0.00000
      9       1.7585      0.00000
     10       2.2557      0.00000
     11       2.2644      0.00000
     12       2.6683      0.00000
     13       2.6689      0.00000
     14       2.7146      0.00000
     15       2.8357      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
 -2.340  -4.032   0.001   0.005   0.000
 -4.032  -6.860   0.002   0.011   0.000
  0.001   0.002  -0.344   0.002   0.000
  0.005   0.011   0.002  -0.333   0.000
  0.000   0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.038  -0.243  -0.010
 -0.368   0.054   0.006   0.035   0.001
 -0.038   0.006   0.001   0.004   0.000
 -0.243   0.035   0.004   0.023   0.001
 -0.010   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1369: real time      0.1369
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70833    -2.35373    12.91522     0.10201     2.42544     0.65262
  Hartree     7.43171     7.49049    10.02185     0.01656     0.39366     0.10592
  E(xc)      -5.61003    -5.60488    -5.38311     0.00149     0.03552     0.00956
  Local     -13.84354   -14.15320   -27.48654    -0.08847    -2.10363    -0.56603
  n-local    -4.61154    -4.62425    -5.17109    -0.00367    -0.08759    -0.02357
  augment     0.23226     0.23170     0.20566    -0.00018    -0.00417    -0.00113
  Kinetic    19.07134    18.91013    11.96853    -0.04676    -1.11186    -0.29917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02839    -0.09402    -2.91973    -0.01902    -0.45263    -0.12180
  in kB      -0.04549    -0.15064    -4.67792    -0.03048    -0.72519    -0.19514
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.040      -0.078      -4.676      -0.010      -0.737      -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
 -----------------------------------------------------------------------------------------------
   -.731E+00 -.272E+01 -.174E+02   0.736E+00 0.273E+01 0.175E+02   -.142E+00 -.529E+00 -.339E+01   -.211E-06 0.112E-05 0.202E-05
   0.731E+00 0.272E+01 0.174E+02   -.736E+00 -.273E+01 -.175E+02   0.142E+00 0.529E+00 0.339E+01   -.526E-06 0.414E-06 -.301E-05
 -----------------------------------------------------------------------------------------------
   0.730E-06 0.129E-07 0.210E-05   0.000E+00 0.000E+00 0.000E+00   0.126E-06 -.169E-09 0.101E-07   -.737E-06 0.153E-05 -.998E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01868      5.06942      5.44422        -0.137335     -0.510271     -3.265578
      4.98132      4.93058      4.55578         0.137335      0.510272      3.265579
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435781 eV

  energy  without entropy=       -6.48435781  energy(sigma->0) =       -6.48435781
 d Force = 0.1355118E-05[-0.443E-03, 0.446E-03]  d Energy = 0.2446085E-05-0.109E-05
 d Force = 0.7282100E-05[ 0.239E-02,-0.237E-02]  d Ewald  = 0.7283042E-05-0.942E-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  =        -6.484358  see above
  kinetic energy EKIN   =         0.024979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.87 K)
  nose potential ES     =        -0.000739
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0012
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0766: real time      0.0766
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3563: real time      1.3582


--------------------------------------- Ionic step      190  -------------------------------------------




--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0768
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1231: real time      0.1231
    MIXING:  cpu time      0.1184: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4275: real time      0.4278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3848354E-06  (-0.1965261E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.63847E-05    rms(broyden)= 0.62056E-05
  rms(prec ) = 0.17358E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314562
  -Hartree energ DENC   =       -24.94399074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595763
  PAW double counting   =        15.51233101      -15.54815899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31732914
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435817 eV

  energy without entropy =       -6.48435817  energy(sigma->0) =       -6.48435817


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0577: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1801: real time      0.1802

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2287534E-06  (-0.2266177E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314562
  -Hartree energ DENC   =       -24.94401733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596079
  PAW double counting   =        15.51233005      -15.54815805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31730591
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435840 eV

  energy without entropy =       -6.48435840  energy(sigma->0) =       -6.48435840


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4152     alpha+bet : -0.0552

 val. band max:       -9.6586529536   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059490530   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4527039006
 Fermi energy:        -9.5846057047

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2059      0.00000
      3      -0.1832      0.00000
      4       0.8845      0.00000
      5       0.8885      0.00000
      6       1.3013      0.00000
      7       1.3570      0.00000
      8       1.4110      0.00000
      9       1.7456      0.00000
     10       2.2509      0.00000
     11       2.2591      0.00000
     12       2.6600      0.00000
     13       2.6625      0.00000
     14       2.7121      0.00000
     15       2.8060      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
 -2.340  -4.032   0.001   0.005   0.000
 -4.032  -6.860   0.002   0.011   0.000
  0.001   0.002  -0.343   0.002   0.000
  0.005   0.011   0.002  -0.333   0.000
  0.000   0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.042  -0.242  -0.011
 -0.368   0.054   0.006   0.035   0.002
 -0.042   0.006   0.001   0.004   0.000
 -0.242   0.035   0.004   0.023   0.001
 -0.011   0.002   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1364
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1197: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70203    -2.26831    12.82348     0.12504     2.67492     0.72110
  Hartree     7.43275     7.50466    10.00665     0.02030     0.43415     0.11704
  E(xc)      -5.60993    -5.60364    -5.38443     0.00183     0.03918     0.01056
  Local     -13.84905   -14.22780   -27.40643    -0.10845    -2.32001    -0.62542
  n-local    -4.61176    -4.62731    -5.16780    -0.00450    -0.09660    -0.02604
  augment     0.23225     0.23153     0.20582    -0.00022    -0.00460    -0.00124
  Kinetic    19.06848    18.87130    12.01023    -0.05731    -1.22624    -0.33056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02953    -0.10983    -2.90274    -0.02331    -0.49919    -0.13457
  in kB      -0.04732    -0.17596    -4.65070    -0.03735    -0.79979    -0.21561
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.042      -0.104      -4.648      -0.018      -0.813      -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
 -----------------------------------------------------------------------------------------------
   -.810E+00 -.300E+01 -.173E+02   0.815E+00 0.302E+01 0.174E+02   -.158E+00 -.586E+00 -.338E+01   -.696E-07 0.169E-05 0.999E-05
   0.810E+00 0.300E+01 0.173E+02   -.815E+00 -.302E+01 -.174E+02   0.158E+00 0.586E+00 0.338E+01   -.126E-05 -.272E-05 -.881E-05
 -----------------------------------------------------------------------------------------------
   0.130E-05 0.526E-06 -.704E-06   0.000E+00 0.000E+00 0.000E+00   0.447E-06 0.276E-06 -.130E-06   -.133E-05 -.104E-05 0.117E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02070      5.07679      5.44292        -0.152195     -0.564434     -3.256002
      4.97930      4.92321      4.55708         0.152195      0.564434      3.256002
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435840 eV

  energy  without entropy=       -6.48435840  energy(sigma->0) =       -6.48435840
 d Force = 0.1154487E-05[-0.440E-03, 0.443E-03]  d Energy = 0.5929666E-06 0.562E-06
 d Force = 0.7965608E-05[ 0.237E-02,-0.236E-02]  d Ewald  = 0.7966632E-05-0.102E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1547: real time      0.1548


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484358  see above
  kinetic energy EKIN   =         0.024814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.95 K)
  nose potential ES     =        -0.000566
  nose kinetic   EPS    =         0.000032
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3449: real time      1.3469


--------------------------------------- Ionic step      191  -------------------------------------------




--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0750
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1234: real time      0.1234
    MIXING:  cpu time      0.1175: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time      0.4245: real time      0.4247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8423981E-06  (-0.2653562E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.62389E-05    rms(broyden)= 0.60422E-05
  rms(prec ) = 0.17481E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313701
  -Hartree energ DENC   =       -24.94401801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596349
  PAW double counting   =        15.51383851      -15.54966653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729992
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435902 eV

  energy without entropy =       -6.48435902  energy(sigma->0) =       -6.48435902


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0574: real time      0.0574
       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) :-0.2793508E-06  (-0.9282637E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313701
  -Hartree energ DENC   =       -24.94402480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596359
  PAW double counting   =        15.51382366      -15.54965162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729356
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435930 eV

  energy without entropy =       -6.48435930  energy(sigma->0) =       -6.48435930


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4200     alpha+bet : -0.0552

 val. band max:       -9.6586467796   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059736473   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4526731323
 Fermi energy:        -9.5846410089

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2060      0.00000
      3      -0.1869      0.00000
      4       0.8837      0.00000
      5       0.8885      0.00000
      6       1.2925      0.00000
      7       1.3514      0.00000
      8       1.4089      0.00000
      9       1.7372      0.00000
     10       2.2499      0.00000
     11       2.2555      0.00000
     12       2.6573      0.00000
     13       2.6612      0.00000
     14       2.7129      0.00000
     15       2.7884      0.00000
     16       2.8494      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.005   0.000
 -4.032  -6.860   0.002   0.011   0.001
  0.001   0.002  -0.343   0.002   0.000
  0.005   0.011   0.002  -0.333   0.001
  0.000   0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.046  -0.241  -0.012
 -0.368   0.054   0.007   0.035   0.002
 -0.046   0.007   0.001   0.004   0.000
 -0.241   0.035   0.004   0.023   0.001
 -0.012   0.002   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1381: real time      0.1382
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1197: real time      0.1198
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.69511    -2.17489    12.72314     0.15024     2.92046     0.78849
  Hartree     7.43390     7.52014     9.99002     0.02439     0.47401     0.12798
  E(xc)      -5.60984    -5.60228    -5.38589     0.00220     0.04277     0.01155
  Local     -13.85509   -14.30938   -27.31881    -0.13031    -2.53297    -0.68388
  n-local    -4.61200    -4.63066    -5.16420    -0.00541    -0.10547    -0.02848
  augment     0.23224     0.23135     0.20601    -0.00026    -0.00502    -0.00135
  Kinetic    19.06534    18.82884    12.05585    -0.06886    -1.33881    -0.36146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03081    -0.12713    -2.88416    -0.02800    -0.54502    -0.14715
  in kB      -0.04937    -0.20369    -4.62093    -0.04487    -0.87322    -0.23576
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.044      -0.132      -4.618      -0.025      -0.887      -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
 -----------------------------------------------------------------------------------------------
   -.888E+00 -.329E+01 -.173E+02   0.894E+00 0.331E+01 0.174E+02   -.173E+00 -.641E+00 -.337E+01   0.226E-06 -.458E-06 0.711E-05
   0.888E+00 0.329E+01 0.173E+02   -.894E+00 -.331E+01 -.174E+02   0.173E+00 0.641E+00 0.337E+01   -.460E-06 -.374E-05 -.594E-05
 -----------------------------------------------------------------------------------------------
   0.212E-06 0.280E-05 -.285E-06   0.000E+00 0.000E+00 0.000E+00   0.220E-06 0.101E-05 -.187E-06   -.233E-06 -.420E-05 0.117E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02271      5.08411      5.44149        -0.166961     -0.618242     -3.245485
      4.97729      4.91589      4.55851         0.166962      0.618241      3.245486
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435930 eV

  energy  without entropy=       -6.48435930  energy(sigma->0) =       -6.48435930
 d Force = 0.1125677E-05[-0.437E-03, 0.440E-03]  d Energy = 0.8929956E-06 0.233E-06
 d Force = 0.8608809E-05[ 0.236E-02,-0.234E-02]  d Ewald  = 0.8609905E-05-0.110E-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  =        -6.484359  see above
  kinetic energy EKIN   =         0.024666
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.23 K)
  nose potential ES     =        -0.000410
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3435: real time      1.3453


--------------------------------------- Ionic step      192  -------------------------------------------




--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1275: real time      0.1275
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4335: real time      0.4336

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1900588E-05  (-0.3158184E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.42035E-05    rms(broyden)= 0.39152E-05
  rms(prec ) = 0.75470E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312780
  -Hartree energ DENC   =       -24.94409066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597262
  PAW double counting   =        15.51509712      -15.55092495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722928
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436092 eV

  energy without entropy =       -6.48436092  energy(sigma->0) =       -6.48436092


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1801: real time      0.1802

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1371517E-06  (-0.1455330E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312780
  -Hartree energ DENC   =       -24.94408907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597244
  PAW double counting   =        15.51510264      -15.55093051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723078
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436105 eV

  energy without entropy =       -6.48436105  energy(sigma->0) =       -6.48436105


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4152     alpha+bet : -0.0552

 val. band max:       -9.6586153911   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2047856902   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4538297009
 Fermi energy:        -9.5845714732

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2048      0.00000
      3      -0.1800      0.00000
      4       0.8882      0.00000
      5       0.8915      0.00000
      6       1.3175      0.00000
      7       1.3621      0.00000
      8       1.3948      0.00000
      9       1.7331      0.00000
     10       2.2368      0.00000
     11       2.2541      0.00000
     12       2.6576      0.00000
     13       2.6660      0.00000
     14       2.7120      0.00000
     15       2.8039      0.00000
     16       2.8558      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.005   0.000
 -4.032  -6.860   0.002   0.011   0.001
  0.001   0.002  -0.343   0.002   0.000
  0.005   0.011   0.002  -0.333   0.001
  0.000   0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.050  -0.240  -0.013
 -0.368   0.054   0.007   0.035   0.002
 -0.050   0.007   0.001   0.005   0.000
 -0.240   0.035   0.005   0.023   0.001
 -0.013   0.002   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1372: real time      0.1372
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1114: real time      0.1114
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1179: real time      0.1179
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68761    -2.07362    12.61436     0.17758     3.16189     0.85477
  Hartree     7.43515     7.53694     9.97198     0.02883     0.51319     0.13873
  E(xc)      -5.60974    -5.60082    -5.38748     0.00260     0.04631     0.01252
  Local     -13.86164   -14.39781   -27.22382    -0.15402    -2.74237    -0.74136
  n-local    -4.61227    -4.63428    -5.16030    -0.00640    -0.11419    -0.03087
  augment     0.23223     0.23118     0.20620    -0.00030    -0.00544    -0.00147
  Kinetic    19.06192    18.78278    12.10531    -0.08139    -1.44948    -0.39184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03221    -0.14589    -2.86401    -0.03310    -0.59008    -0.15952
  in kB      -0.05160    -0.23375    -4.58865    -0.05304    -0.94541    -0.25558
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.046      -0.163      -4.585      -0.034      -0.960      -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
 -----------------------------------------------------------------------------------------------
   -.966E+00 -.357E+01 -.172E+02   0.973E+00 0.360E+01 0.173E+02   -.188E+00 -.697E+00 -.335E+01   -.201E-06 -.184E-05 -.616E-05
   0.966E+00 0.357E+01 0.172E+02   -.973E+00 -.360E+01 -.173E+02   0.188E+00 0.697E+00 0.335E+01   0.306E-06 -.717E-06 0.396E-05
 -----------------------------------------------------------------------------------------------
   -.101E-05 0.116E-05 0.953E-06   0.000E+00 0.000E+00 0.000E+00   -.512E-06 0.247E-06 -.182E-06   0.104E-06 -.255E-05 -.220E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02470      5.09139      5.43993        -0.181635     -0.671687     -3.234038
      4.97530      4.90861      4.56007         0.181634      0.671686      3.234037
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436105 eV

  energy  without entropy=       -6.48436105  energy(sigma->0) =       -6.48436105
 d Force = 0.1418139E-05[-0.435E-03, 0.437E-03]  d Energy = 0.1758389E-05-0.340E-06
 d Force = 0.9210780E-05[ 0.235E-02,-0.233E-02]  d Ewald  = 0.9211943E-05-0.116E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1533: real time      0.1533


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484361  see above
  kinetic energy EKIN   =         0.024537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.74 K)
  nose potential ES     =        -0.000274
  nose kinetic   EPS    =         0.000019
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0709: real time      0.0709
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3444: real time      1.3464


--------------------------------------- Ionic step      193  -------------------------------------------




--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0735
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1125: real time      0.1125
    MIXING:  cpu time      0.1146: real time      0.1147
    --------------------------------------------
      LOOP:  cpu time      0.4143: real time      0.4145

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3466306E-06  (-0.4126154E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.74056E-05    rms(broyden)= 0.72452E-05
  rms(prec ) = 0.20511E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85311802
  -Hartree energ DENC   =       -24.94414594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598369
  PAW double counting   =        15.51616266      -15.55199051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717492
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436057 eV

  energy without entropy =       -6.48436057  energy(sigma->0) =       -6.48436057


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0547
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1611: real time      0.1612

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5949791E-06  (-0.3780240E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85311802
  -Hartree energ DENC   =       -24.94411809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597969
  PAW double counting   =        15.51616013      -15.55198797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719938
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436117 eV

  energy without entropy =       -6.48436117  energy(sigma->0) =       -6.48436117


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4157     alpha+bet : -0.0552

 val. band max:       -9.6585996886   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2034322105   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4551674781
 Fermi energy:        -9.5845366803

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2034      0.00000
      3      -0.1780      0.00000
      4       0.8897      0.00000
      5       0.8937      0.00000
      6       1.3320      0.00000
      7       1.3618      0.00000
      8       1.3781      0.00000
      9       1.7316      0.00000
     10       2.2141      0.00000
     11       2.2294      0.00000
     12       2.6585      0.00000
     13       2.6690      0.00000
     14       2.7087      0.00000
     15       2.8308      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
 -2.340  -4.032   0.001   0.005   0.000
 -4.032  -6.860   0.002   0.010   0.001
  0.001   0.002  -0.343   0.002   0.000
  0.005   0.010   0.002  -0.333   0.001
  0.000   0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.054  -0.239  -0.015
 -0.368   0.054   0.008   0.035   0.002
 -0.054   0.008   0.001   0.005   0.000
 -0.239   0.035   0.005   0.023   0.001
 -0.015   0.002   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1307: real time      0.1308
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1080: real time      0.1080
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1142: real time      0.1142
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67953    -1.96465    12.49729     0.20702     3.39904     0.91988
  Hartree     7.43649     7.55501     9.95257     0.03360     0.55168     0.14930
  E(xc)      -5.60963    -5.59925    -5.38919     0.00303     0.04978     0.01347
  Local     -13.86870   -14.49297   -27.12160    -0.17955    -2.94805    -0.79783
  n-local    -4.61255    -4.63819    -5.15611    -0.00746    -0.12276    -0.03323
  augment     0.23221     0.23099     0.20641    -0.00035    -0.00585    -0.00158
  Kinetic    19.05825    18.73324    12.15854    -0.09488    -1.55818    -0.42169
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03370    -0.16607    -2.84233    -0.03859    -0.63433    -0.17167
  in kB      -0.05400    -0.26608    -4.55392    -0.06183    -1.01631    -0.27505
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.049      -0.197      -4.550      -0.043      -1.032      -0.279

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.104E+01 -.386E+01 -.171E+02   0.105E+01 0.388E+01 0.173E+02   -.204E+00 -.752E+00 -.334E+01   -.759E-06 -.316E-05 -.149E-04
   0.104E+01 0.386E+01 0.171E+02   -.105E+01 -.388E+01 -.173E+02   0.204E+00 0.752E+00 0.334E+01   0.706E-06 0.148E-05 0.103E-04
 -----------------------------------------------------------------------------------------------
   0.169E-07 0.176E-05 0.604E-05   0.000E+00 0.000E+00 0.000E+00   -.262E-06 -.278E-07 0.550E-06   -.534E-07 -.168E-05 -.461E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02669      5.09862      5.43825        -0.196207     -0.724789     -3.221664
      4.97331      4.90138      4.56175         0.196207      0.724789      3.221666
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436117 eV

  energy  without entropy=       -6.48436117  energy(sigma->0) =       -6.48436117
 d Force = 0.2052381E-05[-0.432E-03, 0.436E-03]  d Energy = 0.1111968E-06 0.194E-05
 d Force = 0.9770748E-05[ 0.234E-02,-0.232E-02]  d Ewald  = 0.9781763E-05-0.110E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1510: real time      0.1511


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484361  see above
  kinetic energy EKIN   =         0.024431
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.50 K)
  nose potential ES     =        -0.000159
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.993
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.2870: real time      1.2887


--------------------------------------- Ionic step      194  -------------------------------------------




--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0729
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1140: real time      0.1141
    MIXING:  cpu time      0.1144: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time      0.4227: real time      0.4229

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3738186E-05  (-0.3473092E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.73105E-05    rms(broyden)= 0.71435E-05
  rms(prec ) = 0.16619E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85310773
  -Hartree energ DENC   =       -24.94402824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597166
  PAW double counting   =        15.51701440      -15.55284248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727381
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436431 eV

  energy without entropy =       -6.48436431  energy(sigma->0) =       -6.48436431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0548
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1614: real time      0.1615

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3629785E-06  (-0.8442179E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85310773
  -Hartree energ DENC   =       -24.94399839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596631
  PAW double counting   =        15.51698115      -15.55280906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729884
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436467 eV

  energy without entropy =       -6.48436467  energy(sigma->0) =       -6.48436467


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4157     alpha+bet : -0.0552

 val. band max:       -9.6586494213   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2042600237   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4543893976
 Fermi energy:        -9.5845560311

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2043      0.00000
      3      -0.1790      0.00000
      4       0.8888      0.00000
      5       0.8911      0.00000
      6       1.3357      0.00000
      7       1.3618      0.00000
      8       1.3758      0.00000
      9       1.7342      0.00000
     10       2.2181      0.00000
     11       2.2277      0.00000
     12       2.6569      0.00000
     13       2.6639      0.00000
     14       2.7053      0.00000
     15       2.8361      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
 -2.340  -4.032   0.001   0.005   0.000
 -4.032  -6.860   0.003   0.010   0.001
  0.001   0.003  -0.343   0.002   0.000
  0.005   0.010   0.002  -0.334   0.001
  0.000   0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.058  -0.238  -0.016
 -0.368   0.054   0.008   0.035   0.002
 -0.058   0.008   0.001   0.005   0.000
 -0.238   0.035   0.005   0.023   0.001
 -0.016   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      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1081: real time      0.1081
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1136: real time      0.1137
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67087    -1.84810    12.37208     0.23852     3.63179     0.98378
  Hartree     7.43793     7.57433     9.93182     0.03872     0.58946     0.15967
  E(xc)      -5.60949    -5.59754    -5.39100     0.00349     0.05319     0.01441
  Local     -13.87625   -14.59475   -27.01226    -0.20688    -3.14992    -0.85325
  n-local    -4.61286    -4.64236    -5.15163    -0.00860    -0.13116    -0.03553
  augment     0.23220     0.23080     0.20661    -0.00041    -0.00625    -0.00169
  Kinetic    19.05433    18.68026    12.21547    -0.10933    -1.66488    -0.45098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03527    -0.18761    -2.81915    -0.04447    -0.67776    -0.18360
  in kB      -0.05651    -0.30059    -4.51678    -0.07125    -1.08590    -0.29416
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.051      -0.232      -4.512      -0.052      -1.103      -0.299

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.112E+01 -.414E+01 -.171E+02   0.113E+01 0.417E+01 0.172E+02   -.219E+00 -.807E+00 -.333E+01   0.135E-05 0.495E-05 0.833E-05
   0.112E+01 0.414E+01 0.171E+02   -.113E+01 -.417E+01 -.172E+02   0.219E+00 0.807E+00 0.333E+01   0.289E-06 0.186E-05 -.435E-06
 -----------------------------------------------------------------------------------------------
   -.141E-05 -.503E-05 -.114E-04   0.000E+00 0.000E+00 0.000E+00   -.285E-06 -.108E-05 -.676E-06   0.164E-05 0.681E-05 0.790E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02866      5.10581      5.43644        -0.210690     -0.777602     -3.208382
      4.97134      4.89419      4.56356         0.210690      0.777603      3.208378
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436467 eV

  energy  without entropy=       -6.48436467  energy(sigma->0) =       -6.48436467
 d Force = 0.2636576E-05[-0.430E-03, 0.435E-03]  d Energy = 0.3506186E-05-0.870E-06
 d Force = 0.1028828E-04[ 0.233E-02,-0.231E-02]  d Ewald  = 0.1028956E-04-0.128E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1513: real time      0.1513


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484365  see above
  kinetic energy EKIN   =         0.024347
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.53 K)
  nose potential ES     =        -0.000068
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0706: real time      0.0706
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2975: real time      1.2991


--------------------------------------- Ionic step      195  -------------------------------------------




--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0744
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1129: real time      0.1129
    MIXING:  cpu time      0.1144: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time      0.4078: real time      0.4081

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3934768E-05  (-0.3740355E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.58786E-05    rms(broyden)= 0.56876E-05
  rms(prec ) = 0.12186E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309698
  -Hartree energ DENC   =       -24.94389245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595324
  PAW double counting   =        15.51759245      -15.55342034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31738455
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436824 eV

  energy without entropy =       -6.48436824  energy(sigma->0) =       -6.48436824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0547
    SETDIJ:  cpu time      0.0640: real time      0.0641
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1760: real time      0.1761

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1443158E-06  (-0.8160335E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309698
  -Hartree energ DENC   =       -24.94393348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595803
  PAW double counting   =        15.51761147      -15.55343947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31734834
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436839 eV

  energy without entropy =       -6.48436839  energy(sigma->0) =       -6.48436839


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4189     alpha+bet : -0.0552

 val. band max:       -9.6586741702   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2053212150   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4533529552
 Fermi energy:        -9.5846173139

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2053      0.00000
      3      -0.1837      0.00000
      4       0.8868      0.00000
      5       0.8880      0.00000
      6       1.3281      0.00000
      7       1.3586      0.00000
      8       1.3732      0.00000
      9       1.7381      0.00000
     10       2.2196      0.00000
     11       2.2373      0.00000
     12       2.6566      0.00000
     13       2.6606      0.00000
     14       2.7039      0.00000
     15       2.8301      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
 -2.340  -4.032   0.001   0.005   0.000
 -4.032  -6.860   0.003   0.010   0.001
  0.001   0.003  -0.343   0.003   0.000
  0.005   0.010   0.003  -0.334   0.001
  0.000   0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.062  -0.237  -0.017
 -0.368   0.054   0.009   0.035   0.002
 -0.062   0.009   0.002   0.006   0.000
 -0.237   0.035   0.006   0.022   0.002
 -0.017   0.002   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1326: real time      0.1326
    FORLOC:  cpu time      0.0092: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1079: real time      0.1080
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1141: real time      0.1141
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.66166    -1.72410    12.23885     0.27205     3.85998     1.04643
  Hartree     7.43946     7.59489     9.90974     0.04416     0.62649     0.16984
  E(xc)      -5.60935    -5.59573    -5.39292     0.00398     0.05653     0.01533
  Local     -13.88429   -14.70303   -26.89593    -0.23596    -3.34784    -0.90759
  n-local    -4.61319    -4.64680    -5.14686    -0.00980    -0.13940    -0.03780
  augment     0.23218     0.23061     0.20683    -0.00047    -0.00664    -0.00180
  Kinetic    19.05015    18.62390    12.27603    -0.12470    -1.76948    -0.47970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03695    -0.21051    -2.79450    -0.05073    -0.72035    -0.19529
  in kB      -0.05920    -0.33728    -4.47729    -0.08127    -1.15413    -0.31289
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.054      -0.269      -4.472      -0.063      -1.172      -0.318

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.120E+01 -.442E+01 -.170E+02   0.121E+01 0.445E+01 0.171E+02   -.233E+00 -.861E+00 -.331E+01   0.874E-06 0.435E-05 0.135E-04
   0.120E+01 0.442E+01 0.170E+02   -.121E+01 -.445E+01 -.171E+02   0.233E+00 0.861E+00 0.331E+01   -.982E-06 -.971E-06 -.156E-04
 -----------------------------------------------------------------------------------------------
   0.462E-06 -.254E-05 0.225E-05   0.000E+00 0.000E+00 0.000E+00   0.226E-06 -.941E-06 0.441E-06   -.108E-06 0.337E-05 -.214E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03062      5.11295      5.43452        -0.225097     -0.830148     -3.194197
      4.96938      4.88705      4.56548         0.225097      0.830148      3.194198
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436839 eV

  energy  without entropy=       -6.48436839  energy(sigma->0) =       -6.48436839
 d Force = 0.2791207E-05[-0.428E-03, 0.434E-03]  d Energy = 0.3716105E-05-0.925E-06
 d Force = 0.1076278E-04[ 0.232E-02,-0.230E-02]  d Ewald  = 0.1075434E-04 0.844E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1501


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484368  see above
  kinetic energy EKIN   =         0.024287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.84 K)
  nose potential ES     =        -0.000001
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.996
    WAVPRE:  cpu time      0.0708: real time      0.0708
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2965: real time      1.2983


--------------------------------------- Ionic step      196  -------------------------------------------




--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0743
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0572: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1126: real time      0.1126
    MIXING:  cpu time      0.1144: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time      0.4232: real time      0.4234

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2618268E-05  (-0.4015195E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.65333E-05    rms(broyden)= 0.63654E-05
  rms(prec ) = 0.15623E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308578
  -Hartree energ DENC   =       -24.94396587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596080
  PAW double counting   =        15.51802442      -15.55385266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31730977
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437086 eV

  energy without entropy =       -6.48437086  energy(sigma->0) =       -6.48437086


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0548
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1613: real time      0.1614

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1730936E-06  (-0.2033122E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308578
  -Hartree energ DENC   =       -24.94400669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596578
  PAW double counting   =        15.51803175      -15.55386003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727406
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437103 eV

  energy without entropy =       -6.48437103  energy(sigma->0) =       -6.48437103


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4143     alpha+bet : -0.0552

 val. band max:       -9.6586370286   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062134876   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4524235410
 Fermi energy:        -9.5846441813

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2062      0.00000
      3      -0.1824      0.00000
      4       0.8860      0.00000
      5       0.8898      0.00000
      6       1.3142      0.00000
      7       1.3514      0.00000
      8       1.4080      0.00000
      9       1.7467      0.00000
     10       2.2455      0.00000
     11       2.2568      0.00000
     12       2.6601      0.00000
     13       2.6623      0.00000
     14       2.7114      0.00000
     15       2.8214      0.00000
     16       2.8472      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.005   0.000
 -4.032  -6.860   0.003   0.010   0.001
  0.001   0.003  -0.343   0.003   0.000
  0.005   0.010   0.003  -0.334   0.001
  0.000   0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.066  -0.236  -0.018
 -0.368   0.054   0.010   0.035   0.003
 -0.066   0.010   0.002   0.006   0.000
 -0.236   0.035   0.006   0.022   0.002
 -0.018   0.003   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1311: real time      0.1311
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1078: real time      0.1078
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1134: real time      0.1134
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65189    -1.59274    12.09772     0.30758     4.08349     1.10780
  Hartree     7.44107     7.61665     9.88633     0.04993     0.66277     0.17980
  E(xc)      -5.60921    -5.59383    -5.39498     0.00450     0.05981     0.01622
  Local     -13.89281   -14.81772   -26.77267    -0.26677    -3.54169    -0.96082
  n-local    -4.61353    -4.65150    -5.14180    -0.01109    -0.14748    -0.04002
  augment     0.23216     0.23040     0.20707    -0.00053    -0.00702    -0.00191
  Kinetic    19.04569    18.56417    12.34017    -0.14098    -1.87195    -0.50783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03878    -0.23483    -2.76841    -0.05735    -0.76207    -0.20675
  in kB      -0.06214    -0.37623    -4.43549    -0.09189    -1.22096    -0.33125
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.057      -0.309      -4.430      -0.073      -1.240      -0.337

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.127E+01 -.470E+01 -.169E+02   0.128E+01 0.473E+01 0.170E+02   -.248E+00 -.915E+00 -.330E+01   -.812E-06 -.302E-05 0.350E-05
   0.127E+01 0.470E+01 0.169E+02   -.128E+01 -.473E+01 -.170E+02   0.248E+00 0.915E+00 0.330E+01   -.284E-06 0.671E-07 -.214E-05
 -----------------------------------------------------------------------------------------------
   -.104E-05 0.421E-05 0.385E-06   0.000E+00 0.000E+00 0.000E+00   -.285E-06 0.119E-05 -.506E-06   -.110E-05 -.295E-05 0.136E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03257      5.12006      5.43246        -0.239426     -0.882408     -3.179097
      4.96743      4.87994      4.56754         0.239424      0.882410      3.179099
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000002      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437103 eV

  energy  without entropy=       -6.48437103  energy(sigma->0) =       -6.48437103
 d Force = 0.2636009E-05[-0.428E-03, 0.433E-03]  d Energy = 0.2647046E-05-0.110E-07
 d Force = 0.1119361E-04[ 0.232E-02,-0.229E-02]  d Ewald  = 0.1119499E-04-0.138E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1504


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484371  see above
  kinetic energy EKIN   =         0.024251
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.42 K)
  nose potential ES     =         0.000040
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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      0.0712: real time      0.0712
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2948: real time      1.2972


--------------------------------------- Ionic step      197  -------------------------------------------




--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0643: real time      0.0644
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1144: real time      0.1144
    MIXING:  cpu time      0.1157: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time      0.4104: real time      0.4105

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1740691E-05  (-0.4528174E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.98572E-05    rms(broyden)= 0.97457E-05
  rms(prec ) = 0.25730E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307419
  -Hartree energ DENC   =       -24.94411476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597548
  PAW double counting   =        15.51812284      -15.55395116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716562
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437260 eV

  energy without entropy =       -6.48437260  energy(sigma->0) =       -6.48437260


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1770: real time      0.1770

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3425139E-06  (-0.1668901E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307419
  -Hartree energ DENC   =       -24.94408725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597100
  PAW double counting   =        15.51807024      -15.55389839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718916
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437294 eV

  energy without entropy =       -6.48437294  energy(sigma->0) =       -6.48437294


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4200     alpha+bet : -0.0552

 val. band max:       -9.6585945802   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068069693   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4517876110
 Fermi energy:        -9.5846623665

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2068      0.00000
      3      -0.1875      0.00000
      4       0.8842      0.00000
      5       0.8904      0.00000
      6       1.2973      0.00000
      7       1.3454      0.00000
      8       1.4068      0.00000
      9       1.7423      0.00000
     10       2.2491      0.00000
     11       2.2535      0.00000
     12       2.6571      0.00000
     13       2.6628      0.00000
     14       2.7148      0.00000
     15       2.7959      0.00000
     16       2.8370      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.002   0.005   0.000
 -4.032  -6.860   0.003   0.010   0.001
  0.002   0.003  -0.343   0.003   0.000
  0.005   0.010   0.003  -0.334   0.001
  0.000   0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.069  -0.235  -0.019
 -0.368   0.054   0.010   0.034   0.003
 -0.069   0.010   0.002   0.006   0.001
 -0.235   0.034   0.006   0.022   0.002
 -0.019   0.003   0.001   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1315: real time      0.1315
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0192: real time      0.0193
    STRESS:  cpu time      0.1181: real time      0.1181
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1140: real time      0.1141
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.64158    -1.45415    11.94879     0.34509     4.30217     1.16785
  Hartree     7.44277     7.63962     9.86163     0.05601     0.69827     0.18955
  E(xc)      -5.60907    -5.59182    -5.39715     0.00505     0.06301     0.01710
  Local     -13.90181   -14.93874   -26.64261    -0.29930    -3.73135    -1.01291
  n-local    -4.61389    -4.65646    -5.13646    -0.01244    -0.15537    -0.04218
  augment     0.23215     0.23016     0.20733    -0.00059    -0.00740    -0.00201
  Kinetic    19.04097    18.50115    12.40785    -0.15816    -1.97220    -0.53536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04072    -0.26049    -2.74087    -0.06434    -0.80288    -0.21796
  in kB      -0.06524    -0.41735    -4.39136    -0.10308    -1.28636    -0.34921
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.060      -0.351      -4.385      -0.085      -1.307      -0.355

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.135E+01 -.497E+01 -.168E+02   0.136E+01 0.501E+01 0.169E+02   -.263E+00 -.969E+00 -.328E+01   -.232E-05 -.481E-05 0.156E-05
   0.135E+01 0.497E+01 0.168E+02   -.136E+01 -.501E+01 -.169E+02   0.263E+00 0.969E+00 0.328E+01   -.116E-05 -.199E-06 0.149E-05
 -----------------------------------------------------------------------------------------------
   0.189E-05 0.378E-05 -.335E-05   0.000E+00 0.000E+00 0.000E+00   0.478E-06 0.146E-05 -.951E-06   -.348E-05 -.501E-05 0.306E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03451      5.12713      5.43029        -0.253678     -0.934397     -3.163077
      4.96549      4.87287      4.56971         0.253677      0.934398      3.163076
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437294 eV

  energy  without entropy=       -6.48437294  energy(sigma->0) =       -6.48437294
 d Force = 0.2329236E-05[-0.428E-03, 0.432E-03]  d Energy = 0.1910111E-05 0.419E-06
 d Force = 0.1158020E-04[ 0.231E-02,-0.229E-02]  d Ewald  = 0.1159143E-04-0.112E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1503: real time      0.1504


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484373  see above
  kinetic energy EKIN   =         0.024240
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.29 K)
  nose potential ES     =         0.000054
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460079 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=-0.999
    WAVPRE:  cpu time      0.0707: real time      0.0707
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3091: real time      1.3108


--------------------------------------- Ionic step      198  -------------------------------------------




--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0731: real time      0.0732
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0571: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1147: real time      0.1147
    MIXING:  cpu time      0.1143: real time      0.1143
    --------------------------------------------
      LOOP:  cpu time      0.4233: real time      0.4236

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2905864E-05  (-0.5555233E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.14732E-04    rms(broyden)= 0.14654E-04
  rms(prec ) = 0.21956E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306227
  -Hartree energ DENC   =       -24.94413387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596890
  PAW double counting   =        15.51773127      -15.55355859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713191
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437551 eV

  energy without entropy =       -6.48437551  energy(sigma->0) =       -6.48437551


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0547
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1616: real time      0.1617

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9734777E-07  (-0.9165714E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306227
  -Hartree energ DENC   =       -24.94418297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597783
  PAW double counting   =        15.51785035      -15.55367810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709141
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437561 eV

  energy without entropy =       -6.48437561  energy(sigma->0) =       -6.48437561


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.3971     alpha+bet : -0.0552

 val. band max:       -9.6585457063   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2052157515   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4533299548
 Fermi energy:        -9.5844308871

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2052      0.00000
      3      -0.1658      0.00000
      4       0.8938      0.00000
      5       0.8993      0.00000
      6       1.3386      0.00000
      7       1.3758      0.00000
      8       1.4134      0.00000
      9       1.7609      0.00000
     10       2.2619      0.00000
     11       2.2685      0.00000
     12       2.6655      0.00000
     13       2.6761      0.00000
     14       2.7259      0.00000
     15       2.8353      0.00000
     16       2.8679      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.002   0.005   0.000
 -4.032  -6.860   0.003   0.010   0.001
  0.002   0.003  -0.343   0.003   0.000
  0.005   0.010   0.003  -0.334   0.001
  0.000   0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.073  -0.234  -0.020
 -0.368   0.054   0.011   0.034   0.003
 -0.073   0.011   0.002   0.007   0.001
 -0.234   0.034   0.007   0.022   0.002
 -0.020   0.003   0.001   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1322: real time      0.1322
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1081: real time      0.1081
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1144: real time      0.1144
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.63072    -1.30840    11.79218     0.38453     4.51590     1.22655
  Hartree     7.44457     7.66379     9.83566     0.06242     0.73296     0.19908
  E(xc)      -5.60892    -5.58971    -5.39943     0.00563     0.06615     0.01797
  Local     -13.91129   -15.06601   -26.50584    -0.33351    -3.91672    -1.06382
  n-local    -4.61428    -4.66167    -5.13085    -0.01386    -0.16309    -0.04431
  augment     0.23213     0.22991     0.20759    -0.00066    -0.00777    -0.00211
  Kinetic    19.03604    18.43487    12.47906    -0.17625    -2.07019    -0.56227
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04272    -0.28748    -2.71188    -0.07170    -0.84277    -0.22891
  in kB      -0.06845    -0.46059    -4.34491    -0.11487    -1.35027    -0.36676
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.064      -0.395      -4.338      -0.097      -1.372      -0.373

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.143E+01 -.525E+01 -.167E+02   0.144E+01 0.528E+01 0.169E+02   -.278E+00 -.102E+01 -.326E+01   0.418E-06 0.657E-06 -.319E-05
   0.143E+01 0.525E+01 0.167E+02   -.144E+01 -.528E+01 -.169E+02   0.278E+00 0.102E+01 0.326E+01   0.327E-06 -.186E-06 -.468E-06
 -----------------------------------------------------------------------------------------------
   -.119E-05 0.256E-06 0.444E-05   0.000E+00 0.000E+00 0.000E+00   -.478E-06 -.361E-06 0.513E-06   0.746E-06 0.470E-06 -.365E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03644      5.13416      5.42799        -0.267854     -0.986131     -3.146152
      4.96356      4.86584      4.57201         0.267853      0.986131      3.146153
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437561 eV

  energy  without entropy=       -6.48437561  energy(sigma->0) =       -6.48437561
 d Force = 0.1860679E-05[-0.428E-03, 0.432E-03]  d Energy = 0.2660697E-05-0.800E-06
 d Force = 0.1192184E-04[ 0.232E-02,-0.229E-02]  d Ewald  = 0.1192330E-04-0.146E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1500


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484376  see above
  kinetic energy EKIN   =         0.024253
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.44 K)
  nose potential ES     =         0.000043
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460080 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0708: real time      0.0708
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.2973: real time      1.2996


--------------------------------------- Ionic step      199  -------------------------------------------




--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0735
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1132: real time      0.1132
    MIXING:  cpu time      0.1142: real time      0.1142
    --------------------------------------------
      LOOP:  cpu time      0.4076: real time      0.4077

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2029906E-07  (-0.7165336E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.80097E-05    rms(broyden)= 0.78781E-05
  rms(prec ) = 0.21415E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85305004
  -Hartree energ DENC   =       -24.94432316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599723
  PAW double counting   =        15.51752791      -15.55335600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31695794
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437549 eV

  energy without entropy =       -6.48437549  energy(sigma->0) =       -6.48437549


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0547
    SETDIJ:  cpu time      0.0642: real time      0.0643
     EDDAV:  cpu time      0.0570: real time      0.0570
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1759: real time      0.1761

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3519969E-06  (-0.2803517E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85305004
  -Hartree energ DENC   =       -24.94425043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598838
  PAW double counting   =        15.51749195      -15.55331988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702232
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437584 eV

  energy without entropy =       -6.48437584  energy(sigma->0) =       -6.48437584


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.4009     alpha+bet : -0.0552

 val. band max:       -9.6585111606   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2038896041   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4546215564
 Fermi energy:        -9.5843292072

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2039      0.00000
      3      -0.1660      0.00000
      4       0.8950      0.00000
      5       0.8992      0.00000
      6       1.3490      0.00000
      7       1.3779      0.00000
      8       1.3901      0.00000
      9       1.7492      0.00000
     10       2.2342      0.00000
     11       2.2508      0.00000
     12       2.6629      0.00000
     13       2.6779      0.00000
     14       2.7204      0.00000
     15       2.8511      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
 -2.340  -4.032   0.002   0.005   0.000
 -4.032  -6.860   0.003   0.010   0.001
  0.002   0.003  -0.343   0.003   0.000
  0.005   0.010   0.003  -0.334   0.001
  0.000   0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.077  -0.232  -0.021
 -0.368   0.054   0.011   0.034   0.003
 -0.077   0.011   0.002   0.007   0.001
 -0.232   0.034   0.007   0.021   0.002
 -0.021   0.003   0.001   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1310: real time      0.1310
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1085: real time      0.1085
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1144: real time      0.1145
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.61934    -1.15559    11.62798     0.42590     4.72451     1.28385
  Hartree     7.44645     7.68912     9.80843     0.06913     0.76681     0.20838
  E(xc)      -5.60877    -5.58751    -5.40183     0.00624     0.06920     0.01880
  Local     -13.92122   -15.19944   -26.36243    -0.36940    -4.09765    -1.11351
  n-local    -4.61468    -4.66714    -5.12496    -0.01536    -0.17062    -0.04638
  augment     0.23211     0.22963     0.20787    -0.00073    -0.00813    -0.00220
  Kinetic    19.03083    18.36536    12.55370    -0.19521    -2.16580    -0.58853
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04487    -0.31582    -2.68149    -0.07942    -0.88169    -0.23959
  in kB      -0.07188    -0.50601    -4.29623    -0.12725    -1.41262    -0.38387
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.067      -0.441      -4.288      -0.109      -1.435      -0.390

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 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 -.552E+01 -.166E+02   0.151E+01 0.556E+01 0.168E+02   -.292E+00 -.108E+01 -.324E+01   -.118E-05 -.447E-05 -.231E-04
   0.150E+01 0.552E+01 0.166E+02   -.151E+01 -.556E+01 -.168E+02   0.292E+00 0.108E+01 0.324E+01   0.223E-05 0.629E-05 0.245E-04
 -----------------------------------------------------------------------------------------------
   -.118E-05 -.335E-05 -.237E-05   0.000E+00 0.000E+00 0.000E+00   -.360E-06 -.118E-05 0.152E-06   0.105E-05 0.182E-05 0.140E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03836      5.14116      5.42556        -0.281951     -1.037585     -3.128273
      4.96164      4.85884      4.57444         0.281951      1.037583      3.128272
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000003     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437584 eV

  energy  without entropy=       -6.48437584  energy(sigma->0) =       -6.48437584
 d Force = 0.1405252E-05[-0.429E-03, 0.432E-03]  d Energy = 0.2343501E-06 0.117E-05
 d Force = 0.1221778E-04[ 0.232E-02,-0.229E-02]  d Ewald  = 0.1222909E-04-0.113E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1498


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484376  see above
  kinetic energy EKIN   =         0.024290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.87 K)
  nose potential ES     =         0.000004
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460078 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.002
    WAVPRE:  cpu time      0.0707: real time      0.0707
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2953: real time      1.2970


--------------------------------------- Ionic step      200  -------------------------------------------




--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0730
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1130: real time      0.1130
    MIXING:  cpu time      0.1142: real time      0.1142
    --------------------------------------------
      LOOP:  cpu time      0.4069: real time      0.4070

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1191206E-06  (-0.6921450E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.91034E-05    rms(broyden)= 0.89777E-05
  rms(prec ) = 0.24722E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85303757
  -Hartree energ DENC   =       -24.94410498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597997
  PAW double counting   =        15.51692683      -15.55275483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714636
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437537 eV

  energy without entropy =       -6.48437537  energy(sigma->0) =       -6.48437537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0548
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0572: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1763: real time      0.1764

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5484758E-06  (-0.1546390E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85303757
  -Hartree energ DENC   =       -24.94408055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597650
  PAW double counting   =        15.51693144      -15.55275939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716792
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437592 eV

  energy without entropy =       -6.48437592  energy(sigma->0) =       -6.48437592


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4133     alpha+bet : -0.0552

 val. band max:       -9.6585839608   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2037357936   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4548481672
 Fermi energy:        -9.5844515792

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2037      0.00000
      3      -0.1765      0.00000
      4       0.8904      0.00000
      5       0.8941      0.00000
      6       1.3339      0.00000
      7       1.3634      0.00000
      8       1.3821      0.00000
      9       1.7318      0.00000
     10       2.2208      0.00000
     11       2.2289      0.00000
     12       2.6567      0.00000
     13       2.6692      0.00000
     14       2.7092      0.00000
     15       2.8424      0.00000
     16       2.8708      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.002   0.005   0.000
 -4.032  -6.860   0.004   0.010   0.001
  0.002   0.004  -0.343   0.003   0.000
  0.005   0.010   0.003  -0.334   0.001
  0.000   0.001   0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.081  -0.231  -0.022
 -0.368   0.054   0.012   0.034   0.003
 -0.081   0.012   0.003   0.007   0.001
 -0.231   0.034   0.007   0.021   0.002
 -0.022   0.003   0.001   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1307: real time      0.1307
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1082: real time      0.1082
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1146: real time      0.1147
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.60743    -0.99581    11.45628     0.46917     4.92787     1.33971
  Hartree     7.44844     7.71562     9.77998     0.07616     0.79982     0.21744
  E(xc)      -5.60858    -5.58518    -5.40431     0.00687     0.07217     0.01962
  Local     -13.93163   -15.33898   -26.21252    -0.40693    -4.27403    -1.16197
  n-local    -4.61511    -4.67286    -5.11881    -0.01692    -0.17797    -0.04839
  augment     0.23209     0.22934     0.20815    -0.00081    -0.00848    -0.00230
  Kinetic    19.02545    18.29276    12.63179    -0.21505    -2.25902    -0.61414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04701    -0.34536    -2.64970    -0.08750    -0.91964    -0.25002
  in kB      -0.07532    -0.55333    -4.24528    -0.14019    -1.47342    -0.40057
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.070      -0.489      -4.237      -0.123      -1.497      -0.407

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.158E+01 -.579E+01 -.165E+02   0.159E+01 0.583E+01 0.167E+02   -.307E+00 -.113E+01 -.323E+01   0.594E-06 -.152E-06 -.130E-04
   0.158E+01 0.579E+01 0.165E+02   -.159E+01 -.583E+01 -.167E+02   0.307E+00 0.113E+01 0.323E+01   0.156E-05 0.170E-05 0.117E-04
 -----------------------------------------------------------------------------------------------
   -.631E-06 -.908E-06 0.116E-06   0.000E+00 0.000E+00 0.000E+00   0.173E-06 -.152E-06 -.410E-07   0.215E-05 0.155E-05 -.129E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04027      5.14812      5.42301        -0.295976     -1.088765     -3.109518
      4.95973      4.85188      4.57699         0.295978      1.088766      3.109517
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437592 eV

  energy  without entropy=       -6.48437592  energy(sigma->0) =       -6.48437592
 d Force = 0.1306867E-05[-0.430E-03, 0.432E-03]  d Energy = 0.7735826E-07 0.123E-05
 d Force = 0.1246718E-04[ 0.232E-02,-0.230E-02]  d Ewald  = 0.1246870E-04-0.151E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1512: real time      0.1512


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484376  see above
  kinetic energy EKIN   =         0.024351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.58 K)
  nose potential ES     =        -0.000059
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.460077 eV

  maximum distance moved by ions :      0.77E-03


 mean value of Nose-termostat <S>:    -0.030 mean value of <T> :   299.824
 mean temperature <T/S>/<1/S>  :   287.235

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0723: real time      0.0740
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
    POTLOK:  cpu time      0.1495: real time      0.1496
    EDDIAG:  cpu time      0.0140: real time      0.0140
     LOOP+:  cpu time      1.4607: real time      1.4636
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   412583. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       1941. kBytes
   fftplans                                :     141100. kBytes
   grid                                    :     218828. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :      20712. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      334.123
                            User time (sec):      308.319
                          System time (sec):       25.805
                         Elapsed time (sec):      334.959
  
                   Maximum memory used (kb):     2021424.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     13100376
                          Major page faults:           13
                 Voluntary context switches:        16928
