 vasp.6.6.1 17Jul2026 (build Oct 13 2026 06:15:48) complex                      
  
 executed on             LinuxIFC date 2026.11.13  23:55:08
 running    1 mpi-ranks, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   SYSTEM = H2 bond-boost short NVE teaching comparison
   ENCUT = 400
   PREC = Accurate
   EDIFF = 1e-6
   ISPIN = 1
   ISYM = 0
   ISMEAR = 0
   SIGMA = 0.05
   NELM = 120
   ALGO = Normal
   LREAL = .FALSE.
   LASPH = .TRUE.
   IBRION = 0
   POTIM = 0.25
   NSW = 20
   ISIF = 2
   MDALGO = 0
   SMASS = -3
   TEBEG = 300
   TEEND = 300
   ICHAIN = 6
   IOPT = 0
   NBAS = 1
   BALIST = 1
   RMDS = 4
   QRR = 0.5
   PRR = 0.9
   RCUT = 1.2
   DVMAX = 0.0
   LBBM = .TRUE.
   NCORE = 1
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   RANDOM_SEED = 12345 0 0

 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=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: H2 actual bond-boost comparison
  positions in cartesian coordinates
  velocities in cartesian coordinates


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 6.6.0, (04/01/26)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            6
 
 POSCAR: H2 actual bond-boost comparison
  positions in cartesian coordinates
  velocities in cartesian coordinates
 CHAIN: Running the bond-boost method

====================Bond-Boost Method Initializing====================

  --------------Bond-Boost Input Parameters--------------
 Bond-Boost:  NBAS                 1
 Bond-Boost:  BALIST             1
 Bond-Boost:  POTIM                0.250000
 Bond-Boost:  TEBEG              300.000000
 Bond-Boost:  PRR                  0.900000
 Bond-Boost:  QRR                  0.500000
 Bond-Boost:  RCUT                 1.200000
 Bond-Boost:  DV_MAX               0.000000
 Bond-Boost:  Reguler MD Steps      4
Bond-Boost: Detailed Info will be written
 


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


 ion  position               nearest neighbor table
   1  0.454  0.500  0.500-   2 0.74
   2  0.546  0.500  0.500-   1 0.74
 

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 :     512.0000

  direct lattice vectors                    reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000

  position of ions in fractional coordinates (direct lattice)
     0.453750000  0.500000000  0.500000000
     0.546250000  0.500000000  0.500000000

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

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

 
 
 KPOINTS: 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)
     0.125000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.125000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.125000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.125000000  0.125000000  0.125000000

  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=      5
   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 = 157464
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   1694
   dimension x,y,z NGX =    54 NGY =   54 NGZ =   54
   dimension x,y,z NGXF=   108 NGYF=  108 NGZF=  108
   support grid    NGXF=   108 NGYF=  108 NGZF=  108
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  11.22, 11.22, 11.22 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  22.44, 22.44, 22.44 a.u.

 SYSTEM =  H2 bond-boost short NVE teaching compari
 POSCAR =  H2 actual bond-boost comparison         

 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  =  400.0 eV  29.40 Ry    5.42 a.u.  13.05 13.05 13.05*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  400.0 eV  augmentation charge cutoff
   NELM   =    120;   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    =     20    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     20    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  = 0.2500    time-step for ionic-motion
   TEIN   =   28.9    initial temperature
   TEBEG  =  300.0;   TEEND  = 300.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.25E+47 mass=  -0.146E-26a.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  =   0.05  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 =  0.50E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     256.00      1727.57
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.257827  0.487222  0.904443  0.066475
  Thomas-Fermi vector in A             =   1.082725
 
 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 a microcanonical 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            4
 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  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 
 k-points in units of 2pi/SCALE and weight: Gamma                                   
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma                                   
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.45375000  0.50000000  0.50000000
   0.54625000  0.50000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   3.63000000  4.00000000  4.00000000
   4.37000000  4.00000000  4.00000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    9315

 maximum and minimum number of plane-waves per node :      9315     9315

 maximum number of plane-waves:      9315
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   13   IZMAX=   13
   IXMIN=  -13   IYMIN=  -13   IZMIN=  -13


 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   142643. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        670. kBytes
   fftplans                                :      43668. kBytes
   grid                                    :      67557. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :        746. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 27   NGZ = 27
  (NGX  =108   NGY  =108   NGZ  =108)
  gives a total of  19683 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         1419 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.222
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0009: real time      0.0009


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




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


    POTLOK:  cpu time      0.7406: real time      0.7406
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.1013: real time      0.1013
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.9255: real time      0.9256

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1979280E+00  (-0.1827669E+02)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -18.77396838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35650454
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.62086835
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         0.19792799 eV

  energy without entropy =        0.19792799  energy(sigma->0) =        0.19792799


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




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


     EDDAV:  cpu time      0.0912: real time      0.0914
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0913: real time      0.0914

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.7365620E+01  (-0.7365620E+01)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -18.77396838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35650454
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.98648808
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.16769175 eV

  energy without entropy =       -7.16769175  energy(sigma->0) =       -7.16769175


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




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


     EDDAV:  cpu time      0.1194: real time      0.1195
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1194: real time      0.1195

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.2911122E+00  (-0.2911122E+00)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -18.77396838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35650454
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.27760027
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.45880394 eV

  energy without entropy =       -7.45880394  energy(sigma->0) =       -7.45880394


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




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


     EDDAV:  cpu time      0.0911: real time      0.0912
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0912: real time      0.0913

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.2685548E-03  (-0.2685548E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -18.77396838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35650454
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.27786883
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.45907249 eV

  energy without entropy =       -7.45907249  energy(sigma->0) =       -7.45907249


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




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


     EDDAV:  cpu time      0.0891: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0389: real time      0.0389
    MIXING:  cpu time      0.0360: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time      0.1638: real time      0.1639

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1661540E-05  (-0.1661540E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0467712 magnetization 

 Broyden mixing:
  rms(total) = 0.45436E+00    rms(broyden)= 0.45425E+00
  rms(prec ) = 0.64315E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -18.77396838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35650454
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.27787049
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.45907415 eV

  energy without entropy =       -7.45907415  energy(sigma->0) =       -7.45907415


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




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


    POTLOK:  cpu time      0.7146: real time      0.7146
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0888: real time      0.0889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0310: real time      0.0310
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      0.9460: real time      0.9460

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.4544930E+00  (-0.2287407E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0449095 magnetization 

 Broyden mixing:
  rms(total) = 0.24856E+00    rms(broyden)= 0.24856E+00
  rms(prec ) = 0.35987E+00
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -21.29883447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.71817238
  PAW double counting   =        11.18460232      -11.21702387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.64551330
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.00458120 eV

  energy without entropy =       -7.00458120  energy(sigma->0) =       -7.00458120


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




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


    POTLOK:  cpu time      0.6994: real time      0.6995
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0898: real time      0.0898
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0308: real time      0.0308
    MIXING:  cpu time      0.0288: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time      0.9317: real time      0.9318

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2507297E+00  (-0.5629514E-01)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418864 magnetization 

 Broyden mixing:
  rms(total) = 0.32328E-01    rms(broyden)= 0.32271E-01
  rms(prec ) = 0.48269E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6050
  2.6050  2.6050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -25.21305966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28802718
  PAW double counting   =        25.27602203      -25.33243528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.02642149
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75385147 eV

  energy without entropy =       -6.75385147  energy(sigma->0) =       -6.75385147


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




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


    POTLOK:  cpu time      0.6946: real time      0.6948
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0298: real time      0.0298
    MIXING:  cpu time      0.0291: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time      0.9253: real time      0.9255

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.4118998E-02  (-0.8000070E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0421220 magnetization 

 Broyden mixing:
  rms(total) = 0.27609E-01    rms(broyden)= 0.27608E-01
  rms(prec ) = 0.41549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9893
  0.8642  2.7294  2.3744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -25.03997464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.24991510
  PAW double counting   =        23.66733665      -23.71650059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.17276273
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75797047 eV

  energy without entropy =       -6.75797047  energy(sigma->0) =       -6.75797047


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




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


    POTLOK:  cpu time      0.6937: real time      0.6938
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0301: real time      0.0301
    MIXING:  cpu time      0.0294: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time      0.9250: real time      0.9251

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.4214597E-02  (-0.6133531E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418288 magnetization 

 Broyden mixing:
  rms(total) = 0.51459E-02    rms(broyden)= 0.51405E-02
  rms(prec ) = 0.10436E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4851
  0.9683  3.3542  3.3542  2.2637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -25.51033427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.31447103
  PAW double counting   =        25.26672527      -25.31814225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.76049139
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75375587 eV

  energy without entropy =       -6.75375587  energy(sigma->0) =       -6.75375587


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




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


    POTLOK:  cpu time      0.6930: real time      0.6931
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0888: real time      0.0888
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0304: real time      0.0304
    MIXING:  cpu time      0.0297: real time      0.0297
    --------------------------------------------
      LOOP:  cpu time      0.9250: real time      0.9251

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.3253374E-02  (-0.1104751E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0417517 magnetization 

 Broyden mixing:
  rms(total) = 0.29484E-02    rms(broyden)= 0.29469E-02
  rms(prec ) = 0.40784E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2366
  4.3782  2.6559  2.3138  0.9176  0.9176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -25.66081910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32764826
  PAW double counting   =        25.14324627      -25.19564766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.62545276
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75700925 eV

  energy without entropy =       -6.75700925  energy(sigma->0) =       -6.75700925


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




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


    POTLOK:  cpu time      0.6969: real time      0.6970
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.1187: real time      0.1187
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0304: real time      0.0304
    MIXING:  cpu time      0.0299: real time      0.0299
    --------------------------------------------
      LOOP:  cpu time      0.9590: real time      0.9591

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.2755926E-03  (-0.1368268E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0417360 magnetization 

 Broyden mixing:
  rms(total) = 0.20116E-02    rms(broyden)= 0.20114E-02
  rms(prec ) = 0.33527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6161
  5.1091  3.7240  2.6582  2.2011  1.0021  1.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -25.67784627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32949068
  PAW double counting   =        25.22248152      -25.27470266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61072385
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75728484 eV

  energy without entropy =       -6.75728484  energy(sigma->0) =       -6.75728484


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




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


    POTLOK:  cpu time      0.6982: real time      0.6983
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0306: real time      0.0306
    MIXING:  cpu time      0.0303: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time      0.9312: real time      0.9313

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1258118E-02  (-0.2727147E-04)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0417597 magnetization 

 Broyden mixing:
  rms(total) = 0.78948E-03    rms(broyden)= 0.78943E-03
  rms(prec ) = 0.10854E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5803
  5.1446  3.9892  1.0300  0.9884  2.3697  2.3697  2.1702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -25.63166118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32200349
  PAW double counting   =        25.16982698      -25.22166983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.65105815
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75854296 eV

  energy without entropy =       -6.75854296  energy(sigma->0) =       -6.75854296


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




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


    POTLOK:  cpu time      0.6967: real time      0.6968
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0314: real time      0.0314
    MIXING:  cpu time      0.0303: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time      0.9306: real time      0.9307

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.8783330E-04  (-0.9883363E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0417527 magnetization 

 Broyden mixing:
  rms(total) = 0.48763E-03    rms(broyden)= 0.48763E-03
  rms(prec ) = 0.60371E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6421
  6.0716  4.2081  3.1853  2.4850  2.1634  1.0331  1.0331  0.9570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -25.64139107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32329459
  PAW double counting   =        25.17128965      -25.22331209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.64252761
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75863079 eV

  energy without entropy =       -6.75863079  energy(sigma->0) =       -6.75863079


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




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


    POTLOK:  cpu time      0.6954: real time      0.6955
    SETDIJ:  cpu time      0.0834: real time      0.0834
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0305: real time      0.0305
    MIXING:  cpu time      0.0311: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time      0.9291: real time      0.9292

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.5601912E-04  (-0.5611648E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0417521 magnetization 

 Broyden mixing:
  rms(total) = 0.56473E-04    rms(broyden)= 0.56468E-04
  rms(prec ) = 0.92320E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7273
  6.2693  4.4889  3.4576  2.5732  2.5732  2.1459  1.0495  0.9939  0.9939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -25.64162036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32327599
  PAW double counting   =        25.17568600      -25.22764555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.64239862
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75868681 eV

  energy without entropy =       -6.75868681  energy(sigma->0) =       -6.75868681


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




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


    POTLOK:  cpu time      0.6932: real time      0.6936
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0888: real time      0.0888
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0305: real time      0.0305
    MIXING:  cpu time      0.0314: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time      0.9273: real time      0.9276

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.5923951E-05  (-0.2917977E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0417524 magnetization 

 Broyden mixing:
  rms(total) = 0.36035E-04    rms(broyden)= 0.36035E-04
  rms(prec ) = 0.46228E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6052
  6.2801  4.5561  3.4651  3.0092  2.4513  2.1416  0.9865  0.9865  1.0364  1.1391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -25.64100879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32316783
  PAW double counting   =        25.17462043      -25.22657875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.64290919
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75869273 eV

  energy without entropy =       -6.75869273  energy(sigma->0) =       -6.75869273


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




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


    POTLOK:  cpu time      0.6946: real time      0.6948
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0882: real time      0.0882
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8662: real time      0.8664

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.7267651E-06  (-0.3443763E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0417524 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.27771785
  -Hartree energ DENC   =       -25.64056652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32310064
  PAW double counting   =        25.17441713      -25.22636970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.64329075
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75869346 eV

  energy without entropy =       -6.75869346  energy(sigma->0) =       -6.75869346


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5980       2 -41.5980
 
 
 
 E-fermi : -10.0900     XC(G=0):  -0.7002     alpha+bet : -0.1079

 val. band max:      -10.3216453769   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2651269842   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.0565183927
 Fermi energy:       -10.0900365303

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3216      2.00000
      2      -0.2651      0.00000
      3       0.6396      0.00000
      4       1.3869      0.00000
      5       1.3869      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.342  -4.036  -0.000  -0.000  -0.009
 -4.036  -6.870  -0.000  -0.000  -0.018
 -0.000  -0.000  -0.339  -0.000   0.000
 -0.000  -0.000  -0.000  -0.339   0.000
 -0.009  -0.018   0.000   0.000  -0.319
 total augmentation occupancy for first ion, spin component:           1
  3.153  -0.497   0.000   0.000   0.391
 -0.497   0.078  -0.000  -0.000  -0.062
  0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000
  0.391  -0.062   0.000   0.000   0.048


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


    CHARGE:  cpu time      0.0288: real time      0.0289
    FORLOC:  cpu time      0.0295: real time      0.0295
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0491: real time      0.0491
    FORHAR:  cpu time      0.1392: real time      0.1392
    MIXING:  cpu time      0.0320: real time      0.0320
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      16.11939    -3.42084    -3.42084    -0.00000     0.00000    -0.00000
  Hartree    10.04285     7.79895     7.79895    -0.00000    -0.00000    -0.00000
  E(xc)      -5.78085    -6.00041    -6.00041    -0.00000     0.00000    -0.00000
  Local     -27.94685   -14.33002   -14.33002     0.00000    -0.00000     0.00000
  n-local    -6.44640    -5.46062    -5.46062    -0.00000    -0.00000    -0.00000
  augment     0.19951     0.27464     0.27464    -0.00000     0.00000     0.00000
  Kinetic    13.91433    20.99635    20.99635     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12101    -0.12291    -0.12291    -0.00000     0.00000    -0.00000
  in kB       0.37867    -0.38461    -0.38461    -0.00000     0.00000    -0.00000
  external pressure =       -0.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.12 kB
  Total+kin.     0.402      -0.385      -0.385      -0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.206E+02 -.743E-08 0.870E-09   -.262E+02 0.590E-17 -.845E-18   0.519E+01 -.286E-08 -.121E-08   -.383E-04 0.102E-07 0.431E-08
   -.206E+02 -.749E-08 -.696E-08   0.262E+02 -.114E-17 -.334E-17   -.519E+01 -.289E-08 -.119E-08   0.383E-04 0.102E-07 0.430E-08
 -----------------------------------------------------------------------------------------------
   0.795E-07 -.149E-07 -.609E-08   0.000E+00 0.476E-17 -.418E-17   0.895E-08 -.575E-08 -.240E-08   -.642E-07 0.205E-07 0.861E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.63000      4.00000      4.00000        -0.376388     -0.000000      0.000000
      4.37000      4.00000      4.00000         0.376388     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75869346 eV

  energy  without entropy=       -6.75869346  energy(sigma->0) =       -6.75869346
 


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


    POTLOK:  cpu time      0.7672: real time      0.7672


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



===================== End of Bond-Boost Session( NSTEP=     0 ) =========================

 stress matrix after NEB project (eV)
      0.12101     -0.00000     -0.00000
     -0.00000     -0.12291      0.00000
      0.00000      0.00000     -0.12291
  FORCES: max atom, RMS     0.376388    0.376388
  FORCE total and by dimension    0.532293    0.376388
  Stress total and by dimension    0.211791    0.122907
           RANDOM_SEED =             12345                0                0
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.758693  see above
  kinetic energy EKIN   =         0.004317
  kin. lattice  EKIN_LAT=         0.000000  (temperature   33.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754376 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0018: real time      0.0024
    WAVPRE:  cpu time      0.0615: real time      0.0616
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time     12.7868: real time     12.7898


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




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


    POTLOK:  cpu time      0.6957: real time      0.6963
    SETDIJ:  cpu time      0.0834: real time      0.0834
     EDDAV:  cpu time      0.0884: real time      0.0884
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0301: real time      0.0301
    MIXING:  cpu time      0.0282: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time      0.9260: real time      0.9266

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1103010E-02  (-0.3609721E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0415369 magnetization 

 Broyden mixing:
  rms(total) = 0.29910E-02    rms(broyden)= 0.29880E-02
  rms(prec ) = 0.38961E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.18762368
  -Hartree energ DENC   =       -25.61187802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.31953204
  PAW double counting   =        25.17488335      -25.22683777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.57941691
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75979574 eV

  energy without entropy =       -6.75979574  energy(sigma->0) =       -6.75979574


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




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


    POTLOK:  cpu time      0.6932: real time      0.6935
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0884: real time      0.0884
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0306: real time      0.0306
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.9238: real time      0.9241

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1490865E-04  (-0.1724750E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0415467 magnetization 

 Broyden mixing:
  rms(total) = 0.16488E-02    rms(broyden)= 0.16486E-02
  rms(prec ) = 0.21315E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2148
  2.2148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.18762368
  -Hartree energ DENC   =       -25.59622896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.31731858
  PAW double counting   =        25.06813281      -25.11985724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.59306759
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75978083 eV

  energy without entropy =       -6.75978083  energy(sigma->0) =       -6.75978083


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




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


    POTLOK:  cpu time      0.6935: real time      0.6936
    SETDIJ:  cpu time      0.0832: real time      0.0834
     EDDAV:  cpu time      0.0884: real time      0.0884
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0312: real time      0.0312
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      0.9251: real time      0.9253

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.4357182E-05  (-0.1645067E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0415624 magnetization 

 Broyden mixing:
  rms(total) = 0.12074E-03    rms(broyden)= 0.12058E-03
  rms(prec ) = 0.16680E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7380
  1.4050  2.0710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.18762368
  -Hartree energ DENC   =       -25.57764671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.31470155
  PAW double counting   =        24.93565386      -24.98709629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.60931045
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75977648 eV

  energy without entropy =       -6.75977648  energy(sigma->0) =       -6.75977648


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




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


    POTLOK:  cpu time      0.6905: real time      0.6906
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0870: real time      0.0874
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8611: real time      0.8616

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.4405306E-06  (-0.7969085E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0415624 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.18762368
  -Hartree energ DENC   =       -25.57828439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.31481100
  PAW double counting   =        24.93391769      -24.98536399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.60877880
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75977692 eV

  energy without entropy =       -6.75977692  energy(sigma->0) =       -6.75977692


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5746       2 -41.5746
 
 
 
 E-fermi : -10.0729     XC(G=0):  -0.6764     alpha+bet : -0.1079

 val. band max:      -10.3043894008   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2430255194   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.0613638813
 Fermi energy:       -10.0729449615

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3044      2.00000
      2      -0.2430      0.00000
      3       0.6305      0.00000
      4       1.3958      0.00000
      5       1.3958      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.342  -4.036  -0.000  -0.000  -0.009
 -4.036  -6.869  -0.000  -0.000  -0.018
 -0.000  -0.000  -0.339   0.000   0.000
 -0.000  -0.000   0.000  -0.339   0.000
 -0.009  -0.018   0.000   0.000  -0.320
 total augmentation occupancy for first ion, spin component:           1
  3.146  -0.497  -0.000  -0.000   0.387
 -0.497   0.079   0.000   0.000  -0.061
 -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000
  0.387  -0.061  -0.000  -0.000   0.048


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


    CHARGE:  cpu time      0.0288: real time      0.0288
    FORLOC:  cpu time      0.0299: real time      0.0299
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0489: real time      0.0489
    FORHAR:  cpu time      0.1401: real time      0.1401
    MIXING:  cpu time      0.0293: real time      0.0293
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      16.02959    -3.42098    -3.42098    -0.00000     0.00000    -0.00000
  Hartree    10.02858     7.77437     7.77437     0.00000    -0.00000    -0.00000
  E(xc)      -5.77108    -5.99099    -5.99099    -0.00000     0.00000    -0.00000
  Local     -27.91982   -14.28645   -14.28645     0.00000     0.00000     0.00000
  n-local    -6.41303    -5.43928    -5.43928    -0.00000    -0.00000    -0.00000
  augment     0.19968     0.27317     0.27317     0.00000     0.00000     0.00000
  Kinetic    13.85651    20.94834    20.94834    -0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02946    -0.12279    -0.12279     0.00000    -0.00000    -0.00000
  in kB       0.09219    -0.38425    -0.38425     0.00000    -0.00000    -0.00000
  external pressure =       -0.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.22 kB
  Total+kin.     0.123      -0.384      -0.384       0.000      -0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.206E+02 -.864E-09 -.146E-07   -.260E+02 0.397E-11 0.167E-09   0.514E+01 -.395E-09 -.143E-09   0.134E-03 0.103E-08 0.280E-09
   -.206E+02 -.861E-09 0.142E-07   0.260E+02 -.397E-11 -.167E-09   -.514E+01 -.399E-09 -.727E-10   -.134E-03 0.103E-08 0.280E-09
 -----------------------------------------------------------------------------------------------
   0.256E-08 -.172E-08 -.416E-09   0.000E+00 0.477E-17 -.416E-17   0.288E-09 -.794E-09 -.216E-09   -.204E-08 0.205E-08 0.560E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.62827      4.00000      4.00000        -0.252125     -0.000000     -0.000000
      4.37173      4.00000      4.00000         0.252125     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75977692 eV

  energy  without entropy=       -6.75977692  energy(sigma->0) =       -6.75977692
 d Force = 0.1085427E-02[ 0.871E-03, 0.130E-02]  d Energy = 0.1083458E-02 0.197E-05
 d Force = 0.9009515E-01[ 0.897E-01, 0.905E-01]  d Ewald  = 0.9009417E-01 0.980E-06
 


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


    POTLOK:  cpu time      0.7590: real time      0.7592


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



===================== End of Bond-Boost Session( NSTEP=     0 ) =========================

 stress matrix after NEB project (eV)
      0.02946     -0.00000     -0.00000
      0.00000     -0.12279     -0.00000
      0.00000     -0.00000     -0.12279
  FORCES: max atom, RMS     0.252125    0.252125
  FORCE total and by dimension    0.356559    0.252125
  Stress total and by dimension    0.176137    0.122793
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.759777  see above
  kinetic energy EKIN   =         0.005391
  kin. lattice  EKIN_LAT=         0.000000  (temperature   41.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754386 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0019: real time      0.0024
 Prediction of Wavefunctions ALPHA= 1.088 BETA= 0.000
    WAVPRE:  cpu time      0.0629: real time      0.0630
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      4.8263: real time      4.8296


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




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


    POTLOK:  cpu time      0.6887: real time      0.6888
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0883: real time      0.0885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0313: real time      0.0314
    MIXING:  cpu time      0.0279: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time      0.9194: real time      0.9198

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.6975661E-03  (-0.7823432E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0413608 magnetization 

 Broyden mixing:
  rms(total) = 0.69769E-04    rms(broyden)= 0.69610E-04
  rms(prec ) = 0.99084E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.09054886
  -Hartree energ DENC   =       -25.50948126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30569641
  PAW double counting   =        24.65572763      -24.70660445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.57265913
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76047404 eV

  energy without entropy =       -6.76047404  energy(sigma->0) =       -6.76047404


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




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


    POTLOK:  cpu time      0.6875: real time      0.6876
    SETDIJ:  cpu time      0.0833: real time      0.0833
     EDDAV:  cpu time      0.0870: real time      0.0876
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8582: real time      0.8588

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.5857616E-06  (-0.2847609E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0413608 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.09054886
  -Hartree energ DENC   =       -25.50956930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30571513
  PAW double counting   =        24.65706233      -24.70794513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.57258442
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76047463 eV

  energy without entropy =       -6.76047463  energy(sigma->0) =       -6.76047463


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5507       2 -41.5507
 
 
 
 E-fermi : -10.0552     XC(G=0):  -0.6750     alpha+bet : -0.1079

 val. band max:      -10.2862922080   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2411762106   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.0451159974
 Fermi energy:       -10.0552440246

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2863      2.00000
      2      -0.2412      0.00000
      3       0.6160      0.00000
      4       1.3939      0.00000
      5       1.3939      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.342  -4.036  -0.000  -0.000  -0.008
 -4.036  -6.869  -0.000  -0.000  -0.017
 -0.000  -0.000  -0.339  -0.000   0.000
 -0.000  -0.000  -0.000  -0.339   0.000
 -0.008  -0.017   0.000   0.000  -0.320
 total augmentation occupancy for first ion, spin component:           1
  3.138  -0.497  -0.000  -0.000   0.382
 -0.497   0.079   0.000   0.000  -0.061
 -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000
  0.382  -0.061  -0.000  -0.000   0.047


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


    CHARGE:  cpu time      0.0294: real time      0.0295
    FORLOC:  cpu time      0.0298: real time      0.0298
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0489: real time      0.0489
    FORHAR:  cpu time      0.1423: real time      0.1423
    MIXING:  cpu time      0.0287: real time      0.0287
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.93284    -3.42114    -3.42114    -0.00000    -0.00000     0.00000
  Hartree    10.01314     7.74782     7.74782    -0.00000     0.00000     0.00000
  E(xc)      -5.76044    -5.98065    -5.98065     0.00000    -0.00000     0.00000
  Local     -27.89023   -14.23934   -14.23934     0.00000    -0.00000    -0.00000
  n-local    -6.37711    -5.41632    -5.41632    -0.00000    -0.00000    -0.00000
  augment     0.19987     0.27160     0.27160     0.00000     0.00000     0.00000
  Kinetic    13.79464    20.89652    20.89652     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06826    -0.12249    -0.12249     0.00000     0.00000     0.00000
  in kB      -0.21360    -0.38329    -0.38329     0.00000     0.00000     0.00000
  external pressure =       -0.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.31 kB
  Total+kin.    -0.177      -0.383      -0.383       0.000       0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.205E+02 -.298E-08 -.345E-07   -.257E+02 0.391E-11 -.266E-09   0.509E+01 -.992E-09 -.346E-09   0.559E-04 0.144E-08 0.554E-09
   -.205E+02 -.296E-08 0.321E-07   0.257E+02 -.391E-11 0.266E-09   -.509E+01 -.994E-09 -.455E-09   -.559E-04 0.144E-08 0.551E-09
 -----------------------------------------------------------------------------------------------
   0.308E-07 -.594E-08 -.246E-08   0.000E+00 0.476E-17 -.417E-17   0.333E-08 -.199E-08 -.801E-09   -.229E-07 0.288E-08 0.110E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.62639      4.00000      4.00000        -0.120137     -0.000000     -0.000000
      4.37361      4.00000      4.00000         0.120137     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76047463 eV

  energy  without entropy=       -6.76047463  energy(sigma->0) =       -6.76047463
 d Force = 0.6994861E-03[ 0.451E-03, 0.947E-03]  d Energy = 0.6977113E-03 0.177E-05
 d Force = 0.9707605E-01[ 0.966E-01, 0.976E-01]  d Ewald  = 0.9707481E-01 0.124E-05
 


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


    POTLOK:  cpu time      0.7673: real time      0.7679


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



===================== End of Bond-Boost Session( NSTEP=     0 ) =========================

 stress matrix after NEB project (eV)
     -0.06826      0.00000      0.00000
      0.00000     -0.12249     -0.00000
     -0.00000      0.00000     -0.12249
  FORCES: max atom, RMS     0.120137    0.120137
  FORCE total and by dimension    0.169899    0.120137
  Stress total and by dimension    0.186186    0.122487
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.760475  see above
  kinetic energy EKIN   =         0.006083
  kin. lattice  EKIN_LAT=         0.000000  (temperature   47.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754392 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0019: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0622: real time      0.0623
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      2.9776: real time      2.9806


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




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


    POTLOK:  cpu time      0.6881: real time      0.6882
    SETDIJ:  cpu time      0.0834: real time      0.0834
     EDDAV:  cpu time      0.0885: real time      0.0889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0305: real time      0.0305
    MIXING:  cpu time      0.0281: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      0.9187: real time      0.9192

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.2289494E-03  (-0.4560122E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0411205 magnetization 

 Broyden mixing:
  rms(total) = 0.33167E-02    rms(broyden)= 0.33135E-02
  rms(prec ) = 0.43353E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.99076504
  -Hartree energ DENC   =       -25.47673512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30163166
  PAW double counting   =        24.65794036      -24.70882503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.50177778
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76070299 eV

  energy without entropy =       -6.76070299  energy(sigma->0) =       -6.76070299


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




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


    POTLOK:  cpu time      0.6844: real time      0.6845
    SETDIJ:  cpu time      0.0835: real time      0.0835
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0309: real time      0.0311
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      0.9160: real time      0.9163

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1859112E-04  (-0.2376576E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0411321 magnetization 

 Broyden mixing:
  rms(total) = 0.18205E-02    rms(broyden)= 0.18203E-02
  rms(prec ) = 0.23586E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2005
  2.2005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.99076504
  -Hartree energ DENC   =       -25.45918330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29914925
  PAW double counting   =        24.54058975      -24.59122508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.51707795
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76068440 eV

  energy without entropy =       -6.76068440  energy(sigma->0) =       -6.76068440


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




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6841: real time      0.6842
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0889: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0302: real time      0.0302
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      0.9150: real time      0.9151

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.4957741E-05  (-0.1979061E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0411494 magnetization 

 Broyden mixing:
  rms(total) = 0.13407E-03    rms(broyden)= 0.13390E-03
  rms(prec ) = 0.19152E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7531
  1.4280  2.0782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.99076504
  -Hartree energ DENC   =       -25.43870997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29627097
  PAW double counting   =        24.39644060      -24.44677409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.53496989
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76067944 eV

  energy without entropy =       -6.76067944  energy(sigma->0) =       -6.76067944


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




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


    POTLOK:  cpu time      0.6822: real time      0.6824
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0876: real time      0.0876
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8534: real time      0.8535

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.9534272E-06  (-0.8668643E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0411494 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.99076504
  -Hartree energ DENC   =       -25.43910436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29635094
  PAW double counting   =        24.39257740      -24.44291165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.53465566
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76068040 eV

  energy without entropy =       -6.76068040  energy(sigma->0) =       -6.76068040


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5260       2 -41.5260
 
 
 
 E-fermi : -10.0366     XC(G=0):  -0.6728     alpha+bet : -0.1079

 val. band max:      -10.2673278296   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2378778824   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.0294499471
 Fermi energy:       -10.0366481816

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2673      2.00000
      2      -0.2379      0.00000
      3       0.6021      0.00000
      4       1.3942      0.00000
      5       1.3942      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.035  -0.000  -0.000  -0.008
 -4.035  -6.868  -0.000  -0.000  -0.017
 -0.000  -0.000  -0.339  -0.000   0.000
 -0.000  -0.000  -0.000  -0.339   0.000
 -0.008  -0.017   0.000   0.000  -0.321
 total augmentation occupancy for first ion, spin component:           1
  3.130  -0.498  -0.000   0.000   0.377
 -0.498   0.079   0.000  -0.000  -0.060
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.377  -0.060  -0.000   0.000   0.046


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


    CHARGE:  cpu time      0.0298: real time      0.0298
    FORLOC:  cpu time      0.0301: real time      0.0301
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0490: real time      0.0491
    FORHAR:  cpu time      0.1408: real time      0.1408
    MIXING:  cpu time      0.0291: real time      0.0291
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.83339    -3.42131    -3.42131    -0.00000    -0.00000     0.00000
  Hartree     9.99724     7.72034     7.72034    -0.00000    -0.00000     0.00000
  E(xc)      -5.74940    -5.97002    -5.97002    -0.00000    -0.00000     0.00000
  Local     -27.85938   -14.19058   -14.19058     0.00000    -0.00000    -0.00000
  n-local    -6.34019    -5.39269    -5.39269    -0.00000    -0.00000    -0.00000
  augment     0.20007     0.27000     0.27000     0.00000     0.00000    -0.00000
  Kinetic    13.73078    20.84310    20.84310     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16846    -0.12213    -0.12213    -0.00000    -0.00000    -0.00000
  in kB      -0.52714    -0.38219    -0.38219    -0.00000    -0.00000    -0.00000
  external pressure =       -0.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.42 kB
  Total+kin.    -0.488      -0.382      -0.382      -0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.204E+02 -.430E-12 -.508E-07   -.254E+02 0.770E-11 -.205E-08   0.504E+01 0.127E-11 0.409E-09   0.142E-03 0.387E-10 0.123E-10
   -.204E+02 0.101E-10 0.508E-07   0.254E+02 -.770E-11 0.205E-08   -.504E+01 0.394E-11 -.405E-09   -.142E-03 0.388E-10 0.115E-10
 -----------------------------------------------------------------------------------------------
   -.367E-09 0.967E-11 0.264E-11   0.000E+00 0.475E-17 -.418E-17   -.388E-10 0.520E-11 0.463E-11   0.307E-09 0.775E-10 0.238E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.62444      4.00000      4.00000         0.013688      0.000000     -0.000000
      4.37556      4.00000      4.00000        -0.013688      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76068040 eV

  energy  without entropy=       -6.76068040  energy(sigma->0) =       -6.76068040
 d Force = 0.2077298E-03[-0.534E-04, 0.469E-03]  d Energy = 0.2057682E-03 0.196E-05
 d Force = 0.9978518E-01[ 0.993E-01, 0.100E+00]  d Ewald  = 0.9978382E-01 0.136E-05
 


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


    POTLOK:  cpu time      0.7561: real time      0.7562


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



===================== End of Bond-Boost Session( NSTEP=     0 ) =========================

 stress matrix after NEB project (eV)
     -0.16846     -0.00000     -0.00000
     -0.00000     -0.12213      0.00000
     -0.00000     -0.00000     -0.12213
  FORCES: max atom, RMS     0.013688    0.013688
  FORCE total and by dimension    0.019358    0.013688
  Stress total and by dimension    0.241268    0.168455
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.760680  see above
  kinetic energy EKIN   =         0.006288
  kin. lattice  EKIN_LAT=         0.000000  (temperature   48.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754392 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0019: real time      0.0023
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0618: real time      0.0621
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      4.7913: real time      4.7939


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




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


    POTLOK:  cpu time      0.6887: real time      0.6888
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0875: real time      0.0875
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0298: real time      0.0298
    MIXING:  cpu time      0.0278: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      0.9169: real time      0.9171

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2835735E-03  (-0.4498509E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0409155 magnetization 

 Broyden mixing:
  rms(total) = 0.32815E-02    rms(broyden)= 0.32785E-02
  rms(prec ) = 0.42920E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.89243397
  -Hartree energ DENC   =       -25.40605482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29226625
  PAW double counting   =        24.38338856      -24.43371352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.46501420
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76039587 eV

  energy without entropy =       -6.76039587  energy(sigma->0) =       -6.76039587


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




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


    POTLOK:  cpu time      0.6897: real time      0.6898
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0874: real time      0.0874
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0296: real time      0.0296
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.9183: real time      0.9185

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1812996E-04  (-0.2343667E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0409278 magnetization 

 Broyden mixing:
  rms(total) = 0.17945E-02    rms(broyden)= 0.17943E-02
  rms(prec ) = 0.23265E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1902
  2.1902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.89243397
  -Hartree energ DENC   =       -25.38871505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28981302
  PAW double counting   =        24.26814761      -24.31822825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.48012694
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76037774 eV

  energy without entropy =       -6.76037774  energy(sigma->0) =       -6.76037774


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




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6912: real time      0.6913
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0870: real time      0.0870
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0300: real time      0.0300
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      0.9199: real time      0.9200

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.4895176E-05  (-0.1895598E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0409445 magnetization 

 Broyden mixing:
  rms(total) = 0.13084E-03    rms(broyden)= 0.13067E-03
  rms(prec ) = 0.18658E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7976
  1.5223  2.0728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.89243397
  -Hartree energ DENC   =       -25.36862986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28698938
  PAW double counting   =        24.12685708      -24.17664431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49767700
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76037285 eV

  energy without entropy =       -6.76037285  energy(sigma->0) =       -6.76037285


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6864: real time      0.6865
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0864: real time      0.0864
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8562: real time      0.8563

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.9642576E-06  (-0.7819924E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0409445 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.89243397
  -Hartree energ DENC   =       -25.36886347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28704736
  PAW double counting   =        24.12173690      -24.17152259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49750387
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76037381 eV

  energy without entropy =       -6.76037381  energy(sigma->0) =       -6.76037381


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5024       2 -41.5024
 
 
 
 E-fermi : -10.0185     XC(G=0):  -0.6751     alpha+bet : -0.1079

 val. band max:      -10.2487519343   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2390519003   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.0097000340
 Fermi energy:       -10.0184939009

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2488      2.00000
      2      -0.2391      0.00000
      3       0.5869      0.00000
      4       1.3915      0.00000
      5       1.3915      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.035   0.000  -0.000  -0.008
 -4.035  -6.867   0.000  -0.000  -0.017
  0.000   0.000  -0.340  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.340   0.000
 -0.008  -0.017  -0.000   0.000  -0.321
 total augmentation occupancy for first ion, spin component:           1
  3.122  -0.498  -0.000   0.000   0.373
 -0.498   0.079   0.000  -0.000  -0.059
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.373  -0.059  -0.000   0.000   0.045


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


    CHARGE:  cpu time      0.0287: real time      0.0287
    FORLOC:  cpu time      0.0301: real time      0.0301
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0490: real time      0.0490
    FORHAR:  cpu time      0.1345: real time      0.1345
    MIXING:  cpu time      0.0292: real time      0.0292
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.73539    -3.42148    -3.42148    -0.00000     0.00000     0.00000
  Hartree     9.98147     7.69312     7.69312    -0.00000    -0.00000     0.00000
  E(xc)      -5.73849    -5.95946    -5.95946    -0.00000    -0.00000     0.00000
  Local     -27.82841   -14.14229   -14.14229     0.00000    -0.00000    -0.00000
  n-local    -6.30381    -5.36940    -5.36940    -0.00000    -0.00000    -0.00000
  augment     0.20028     0.26844     0.26844     0.00000     0.00000    -0.00000
  Kinetic    13.66807    20.79024    20.79024     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.26647    -0.12179    -0.12179     0.00000     0.00000    -0.00000
  in kB      -0.83384    -0.38111    -0.38111     0.00000     0.00000    -0.00000
  external pressure =       -0.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.52 kB
  Total+kin.    -0.795      -0.381      -0.381       0.000       0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.203E+02 -.148E-10 -.650E-07   -.252E+02 0.758E-11 -.589E-08   0.498E+01 0.236E-11 0.116E-08   0.132E-03 0.128E-10 0.511E-11
   -.203E+02 -.645E-12 0.650E-07   0.252E+02 -.758E-11 0.589E-08   -.498E+01 -.107E-11 -.118E-08   -.132E-03 0.128E-10 0.376E-11
 -----------------------------------------------------------------------------------------------
   -.197E-11 -.155E-10 -.662E-11   0.000E+00 0.478E-17 -.416E-17   -.150E-10 0.129E-11 -.199E-10   -.777E-12 0.255E-10 0.887E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.62250      4.00000      4.00000         0.143541      0.000000     -0.000000
      4.37750      4.00000      4.00000        -0.143541      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76037381 eV

  energy  without entropy=       -6.76037381  energy(sigma->0) =       -6.76037381
 d Force =-0.3055290E-03[-0.558E-03,-0.532E-04]  d Energy =-0.3065878E-03 0.106E-05
 d Force = 0.9833239E-01[ 0.978E-01, 0.988E-01]  d Ewald  = 0.9833107E-01 0.131E-05
 


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


    POTLOK:  cpu time      0.7590: real time      0.7591


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


Simulation Time=        1.2500000000   Physical Time=        1.2500000000   Simulation Time in Bond-Boost Steps=        0.2500000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.025639          A[EPSR_MAX]=      0.999218
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=     1 ) =========================

 stress matrix after NEB project (eV)
     -0.26647     -0.00000     -0.00000
      0.00000     -0.12179     -0.00000
      0.00000      0.00000     -0.12179
  FORCES: max atom, RMS     0.143541    0.143541
  FORCE total and by dimension    0.202997    0.143541
  Stress total and by dimension    0.317284    0.266466
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.760374  see above
  kinetic energy EKIN   =         0.005986
  kin. lattice  EKIN_LAT=         0.000000  (temperature   46.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754388 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0019: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0617: real time      0.0618
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      4.7950: real time      4.7968


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




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


    POTLOK:  cpu time      0.6922: real time      0.6923
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0867: real time      0.0867
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0297: real time      0.0297
    MIXING:  cpu time      0.0278: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      0.9194: real time      0.9195

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.7378313E-03  (-0.4086059E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0407245 magnetization 

 Broyden mixing:
  rms(total) = 0.31053E-02    rms(broyden)= 0.31024E-02
  rms(prec ) = 0.40647E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.79942929
  -Hartree energ DENC   =       -25.33729939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28314934
  PAW double counting   =        24.11323253      -24.16300980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.43143487
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75963501 eV

  energy without entropy =       -6.75963501  energy(sigma->0) =       -6.75963501


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




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


    POTLOK:  cpu time      0.6934: real time      0.6935
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0870: real time      0.0870
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0299: real time      0.0299
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.9218: real time      0.9219

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1633300E-04  (-0.2114139E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0407359 magnetization 

 Broyden mixing:
  rms(total) = 0.16998E-02    rms(broyden)= 0.16996E-02
  rms(prec ) = 0.22053E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1926
  2.1926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.79942929
  -Hartree energ DENC   =       -25.32089046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28082717
  PAW double counting   =        24.00448744      -24.05403585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.44573415
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75961868 eV

  energy without entropy =       -6.75961868  energy(sigma->0) =       -6.75961868


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




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6922: real time      0.6923
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0867: real time      0.0867
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0294: real time      0.0294
    MIXING:  cpu time      0.0283: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time      0.9197: real time      0.9198

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.4346826E-05  (-0.1704727E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0407517 magnetization 

 Broyden mixing:
  rms(total) = 0.12416E-03    rms(broyden)= 0.12400E-03
  rms(prec ) = 0.17760E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7936
  1.5115  2.0757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.79942929
  -Hartree energ DENC   =       -25.30184290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27814852
  PAW double counting   =        23.87099306      -23.92026620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.46237399
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75961433 eV

  energy without entropy =       -6.75961433  energy(sigma->0) =       -6.75961433


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6886: real time      0.6887
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0867: real time      0.0867
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8587: real time      0.8588

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.8872759E-06  (-0.6975970E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0407517 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.79942929
  -Hartree energ DENC   =       -25.30206859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27820385
  PAW double counting   =        23.86628754      -23.91555952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.46220568
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75961522 eV

  energy without entropy =       -6.75961522  energy(sigma->0) =       -6.75961522


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4805       2 -41.4805
 
 
 
 E-fermi : -10.0012     XC(G=0):  -0.6775     alpha+bet : -0.1079

 val. band max:      -10.2311028385   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2403433334   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9907595051
 Fermi energy:       -10.0012475763

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2311      2.00000
      2      -0.2403      0.00000
      3       0.5722      0.00000
      4       1.3888      0.00000
      5       1.3888      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.035   0.000  -0.000  -0.008
 -4.035  -6.867   0.000  -0.000  -0.016
  0.000   0.000  -0.340   0.000  -0.000
 -0.000  -0.000   0.000  -0.340   0.000
 -0.008  -0.016  -0.000   0.000  -0.322
 total augmentation occupancy for first ion, spin component:           1
  3.113  -0.497  -0.000   0.000   0.369
 -0.497   0.079   0.000  -0.000  -0.059
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.369  -0.059  -0.000   0.000   0.044


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


    CHARGE:  cpu time      0.0297: real time      0.0297
    FORLOC:  cpu time      0.0297: real time      0.0297
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0488: real time      0.0488
    FORHAR:  cpu time      0.1376: real time      0.1376
    MIXING:  cpu time      0.0292: real time      0.0292
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.64270    -3.42164    -3.42164    -0.00000     0.00000     0.00000
  Hartree     9.96649     7.66724     7.66724    -0.00000    -0.00000     0.00000
  E(xc)      -5.72812    -5.94942    -5.94942    -0.00000    -0.00000     0.00000
  Local     -27.79865   -14.09635   -14.09635     0.00000    -0.00000    -0.00000
  n-local    -6.26941    -5.34737    -5.34737    -0.00000    -0.00000    -0.00000
  augment     0.20047     0.26698     0.26698     0.00000    -0.00000    -0.00000
  Kinetic    13.60880    20.74006    20.74006     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.35868    -0.12146    -0.12146     0.00000    -0.00000    -0.00000
  in kB      -1.12241    -0.38008    -0.38008     0.00000    -0.00000    -0.00000
  external pressure =       -0.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.62 kB
  Total+kin.    -1.087      -0.380      -0.380       0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.203E+02 -.954E-11 -.744E-07   -.249E+02 0.112E-10 -.124E-07   0.493E+01 -.574E-11 0.245E-08   0.126E-03 0.204E-11 0.171E-11
   -.203E+02 0.778E-11 0.744E-07   0.249E+02 -.112E-10 0.124E-07   -.493E+01 -.168E-11 -.245E-08   -.126E-03 0.204E-11 -.637E-12
 -----------------------------------------------------------------------------------------------
   0.172E-11 -.176E-11 -.504E-12   0.000E+00 0.476E-17 -.418E-17   0.344E-11 -.743E-11 0.755E-11   -.178E-11 0.408E-11 0.108E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.62064      4.00000      4.00000         0.264586     -0.000000     -0.000000
      4.37936      4.00000      4.00000        -0.264586     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75961522 eV

  energy  without entropy=       -6.75961522  energy(sigma->0) =       -6.75961522
 d Force =-0.7577474E-03[-0.982E-03,-0.533E-03]  d Energy =-0.7585881E-03 0.841E-06
 d Force = 0.9300580E-01[ 0.925E-01, 0.935E-01]  d Ewald  = 0.9300468E-01 0.112E-05
 


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


    POTLOK:  cpu time      0.7628: real time      0.7628


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


Simulation Time=        1.5000000000   Physical Time=        1.5000000000   Simulation Time in Bond-Boost Steps=        0.5000000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.035601          A[EPSR_MAX]=      0.998492
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=     2 ) =========================

 stress matrix after NEB project (eV)
     -0.35868     -0.00000     -0.00000
      0.00000     -0.12146     -0.00000
      0.00000     -0.00000     -0.12146
  FORCES: max atom, RMS     0.264586    0.264586
  FORCE total and by dimension    0.374181    0.264586
  Stress total and by dimension    0.397691    0.358682
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.759615  see above
  kinetic energy EKIN   =         0.005236
  kin. lattice  EKIN_LAT=         0.000000  (temperature   40.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754380 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0018: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0617: real time      0.0618
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      4.8104: real time      4.8121


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




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


    POTLOK:  cpu time      0.6903: real time      0.6904
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0864: real time      0.0864
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0294: real time      0.0294
    MIXING:  cpu time      0.0277: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time      0.9172: real time      0.9173

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1064886E-02  (-0.3397828E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0405534 magnetization 

 Broyden mixing:
  rms(total) = 0.28133E-02    rms(broyden)= 0.28108E-02
  rms(prec ) = 0.36851E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.71521439
  -Hartree energ DENC   =       -25.27320679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27464299
  PAW double counting   =        23.85822083      -23.90748496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.40223379
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75854945 eV

  energy without entropy =       -6.75854945  energy(sigma->0) =       -6.75854945


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




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


    POTLOK:  cpu time      0.6882: real time      0.6883
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0869: real time      0.0869
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0292: real time      0.0292
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      0.9156: real time      0.9157

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1350200E-04  (-0.1743961E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0405636 magnetization 

 Broyden mixing:
  rms(total) = 0.15417E-02    rms(broyden)= 0.15416E-02
  rms(prec ) = 0.20018E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1956
  2.1956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.71521439
  -Hartree energ DENC   =       -25.25834113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27253885
  PAW double counting   =        23.75995331      -23.80901207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.41518718
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75853595 eV

  energy without entropy =       -6.75853595  energy(sigma->0) =       -6.75853595


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




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6876: real time      0.6878
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0868: real time      0.0868
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0292: real time      0.0292
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      0.9152: real time      0.9155

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.3528778E-05  (-0.1407351E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0405779 magnetization 

 Broyden mixing:
  rms(total) = 0.11289E-03    rms(broyden)= 0.11275E-03
  rms(prec ) = 0.16226E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7889
  1.4999  2.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.71521439
  -Hartree energ DENC   =       -25.24103318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27010424
  PAW double counting   =        23.63911542      -23.68792659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.43030460
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75853242 eV

  energy without entropy =       -6.75853242  energy(sigma->0) =       -6.75853242


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6830: real time      0.6833
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0878: real time      0.0878
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8542: real time      0.8545

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.7584074E-06  (-0.5736446E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0405779 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.71521439
  -Hartree energ DENC   =       -25.24125014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27015607
  PAW double counting   =        23.63504250      -23.68385301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.43014088
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75853318 eV

  energy without entropy =       -6.75853318  energy(sigma->0) =       -6.75853318


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4610       2 -41.4610
 
 
 
 E-fermi :  -9.9856     XC(G=0):  -0.6803     alpha+bet : -0.1079

 val. band max:      -10.2150704397   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2421538634   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9729165763
 Fermi energy:        -9.9855880440

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2151      2.00000
      2      -0.2422      0.00000
      3       0.5586      0.00000
      4       1.3859      0.00000
      5       1.3859      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.034   0.000  -0.000  -0.008
 -4.034  -6.866   0.000  -0.000  -0.016
  0.000   0.000  -0.340  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.340   0.000
 -0.008  -0.016  -0.000   0.000  -0.322
 total augmentation occupancy for first ion, spin component:           1
  3.105  -0.497  -0.000   0.000   0.365
 -0.497   0.080   0.000  -0.000  -0.058
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.365  -0.058  -0.000   0.000   0.043


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


    CHARGE:  cpu time      0.0298: real time      0.0298
    FORLOC:  cpu time      0.0301: real time      0.0301
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0490: real time      0.0490
    FORHAR:  cpu time      0.1358: real time      0.1358
    MIXING:  cpu time      0.0291: real time      0.0291
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.55878    -3.42179    -3.42179    -0.00000    -0.00000     0.00000
  Hartree     9.95287     7.64369     7.64369    -0.00000    -0.00000     0.00000
  E(xc)      -5.71869    -5.94029    -5.94029    -0.00000    -0.00000     0.00000
  Local     -27.77130   -14.05455   -14.05455     0.00000    -0.00000    -0.00000
  n-local    -6.23827    -5.32741    -5.32741    -0.00000    -0.00000    -0.00000
  augment     0.20065     0.26567     0.26567     0.00000    -0.00000    -0.00000
  Kinetic    13.55517    20.69449    20.69449     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.44176    -0.12116    -0.12116    -0.00000    -0.00000    -0.00000
  in kB      -1.38239    -0.37915    -0.37915    -0.00000    -0.00000    -0.00000
  external pressure =       -0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.70 kB
  Total+kin.    -1.352      -0.379      -0.379      -0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.202E+02 -.107E-10 -.780E-07   -.247E+02 0.111E-10 -.220E-07   0.489E+01 -.139E-11 0.435E-08   0.116E-03 0.494E-12 0.189E-11
   -.202E+02 0.103E-10 0.780E-07   0.247E+02 -.111E-10 0.220E-07   -.489E+01 0.231E-11 -.435E-08   -.116E-03 0.494E-12 -.165E-11
 -----------------------------------------------------------------------------------------------
   0.109E-11 -.395E-12 -.729E-13   0.000E+00 0.476E-17 -.418E-17   0.790E-13 0.914E-12 0.104E-11   -.989E-12 0.988E-12 0.246E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61895      4.00000      4.00000         0.372708     -0.000000     -0.000000
      4.38105      4.00000      4.00000        -0.372708      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75853318 eV

  energy  without entropy=       -6.75853318  energy(sigma->0) =       -6.75853318
 d Force =-0.1081547E-02[-0.127E-02,-0.898E-03]  d Energy =-0.1082046E-02 0.499E-06
 d Force = 0.8421574E-01[ 0.838E-01, 0.846E-01]  d Ewald  = 0.8421490E-01 0.842E-06
 


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


    POTLOK:  cpu time      0.7589: real time      0.7589


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


Simulation Time=        1.7500000000   Physical Time=        1.7500000000   Simulation Time in Bond-Boost Steps=        0.7500000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.044708          A[EPSR_MAX]=      0.997622
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=     3 ) =========================

 stress matrix after NEB project (eV)
     -0.44176      0.00000     -0.00000
     -0.00000     -0.12116     -0.00000
     -0.00000     -0.00000     -0.12116
  FORCES: max atom, RMS     0.372708    0.372708
  FORCE total and by dimension    0.527088    0.372708
  Stress total and by dimension    0.473830    0.441763
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.758533  see above
  kinetic energy EKIN   =         0.004164
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754369 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0018: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0613: real time      0.0614
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      4.7874: real time      4.7894


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




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


    POTLOK:  cpu time      0.6895: real time      0.6897
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0870: real time      0.0870
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0288: real time      0.0288
    MIXING:  cpu time      0.0277: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time      0.9161: real time      0.9162

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1220137E-02  (-0.2546540E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404080 magnetization 

 Broyden mixing:
  rms(total) = 0.24212E-02    rms(broyden)= 0.24190E-02
  rms(prec ) = 0.31734E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.64276131
  -Hartree energ DENC   =       -25.21619209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26706744
  PAW double counting   =        23.62769379      -23.67649725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.37844338
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75731228 eV

  energy without entropy =       -6.75731228  energy(sigma->0) =       -6.75731228


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




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


    POTLOK:  cpu time      0.6918: real time      0.6921
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0865: real time      0.0866
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0290: real time      0.0290
    MIXING:  cpu time      0.0281: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      0.9184: real time      0.9186

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1013811E-04  (-0.1298110E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404166 magnetization 

 Broyden mixing:
  rms(total) = 0.13285E-02    rms(broyden)= 0.13283E-02
  rms(prec ) = 0.17261E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1990
  2.1990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.64276131
  -Hartree energ DENC   =       -25.20339684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26525613
  PAW double counting   =        23.54332405      -23.59195226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.38959242
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75730214 eV

  energy without entropy =       -6.75730214  energy(sigma->0) =       -6.75730214


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




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6892: real time      0.6893
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0859: real time      0.0861
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0290: real time      0.0290
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      0.9153: real time      0.9156

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2526419E-05  (-0.1049225E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404289 magnetization 

 Broyden mixing:
  rms(total) = 0.97481E-04    rms(broyden)= 0.97364E-04
  rms(prec ) = 0.14097E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7822
  1.4839  2.0805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.64276131
  -Hartree energ DENC   =       -25.18845067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26315336
  PAW double counting   =        23.43939042      -23.48780681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.40264511
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75729962 eV

  energy without entropy =       -6.75729962  energy(sigma->0) =       -6.75729962


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6809: real time      0.6809
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0878: real time      0.0880
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8519: real time      0.8522

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.5988396E-06  (-0.4246008E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404289 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.64276131
  -Hartree energ DENC   =       -25.18865198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26319999
  PAW double counting   =        23.43608568      -23.48450188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.40249122
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75730021 eV

  energy without entropy =       -6.75730021  energy(sigma->0) =       -6.75730021


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4445       2 -41.4445
 
 
 
 E-fermi :  -9.9721     XC(G=0):  -0.6837     alpha+bet : -0.1079

 val. band max:      -10.2012456105   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2445519629   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9566936476
 Fermi energy:        -9.9720935171

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2012      2.00000
      2      -0.2446      0.00000
      3       0.5465      0.00000
      4       1.3831      0.00000
      5       1.3831      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.034   0.000  -0.000  -0.008
 -4.034  -6.866   0.000  -0.000  -0.016
  0.000   0.000  -0.340  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.340   0.000
 -0.008  -0.016  -0.000   0.000  -0.323
 total augmentation occupancy for first ion, spin component:           1
  3.098  -0.497  -0.000   0.000   0.361
 -0.497   0.080   0.000  -0.000  -0.058
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.361  -0.058  -0.000   0.000   0.042


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


    CHARGE:  cpu time      0.0308: real time      0.0309
    FORLOC:  cpu time      0.0301: real time      0.0301
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0489: real time      0.0489
    FORHAR:  cpu time      0.1338: real time      0.1338
    MIXING:  cpu time      0.0289: real time      0.0289
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.48659    -3.42191    -3.42191    -0.00000    -0.00000     0.00000
  Hartree     9.94110     7.62333     7.62333    -0.00000    -0.00000     0.00000
  E(xc)      -5.71055    -5.93240    -5.93240    -0.00000    -0.00000     0.00000
  Local     -27.74746   -14.01842   -14.01842     0.00000     0.00000    -0.00000
  n-local    -6.21149    -5.31024    -5.31024    -0.00000    -0.00000    -0.00000
  augment     0.20079     0.26455     0.26455     0.00000     0.00000     0.00000
  Kinetic    13.50907    20.65516    20.65516     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.51292    -0.12090    -0.12090    -0.00000    -0.00000    -0.00000
  in kB      -1.60505    -0.37832    -0.37832    -0.00000    -0.00000    -0.00000
  external pressure =       -0.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.78 kB
  Total+kin.    -1.583      -0.378      -0.378      -0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.201E+02 -.120E-10 -.755E-07   -.245E+02 0.146E-10 -.351E-07   0.485E+01 -.283E-11 0.695E-08   0.102E-03 0.528E-13 0.246E-11
   -.201E+02 0.120E-10 0.755E-07   0.245E+02 -.146E-10 0.351E-07   -.485E+01 0.834E-11 -.695E-08   -.102E-03 0.534E-13 -.243E-11
 -----------------------------------------------------------------------------------------------
   0.401E-12 0.252E-13 -.963E-14   0.000E+00 0.476E-17 -.418E-17   0.340E-11 0.551E-11 0.190E-13   -.385E-12 0.106E-12 0.256E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61747      4.00000      4.00000         0.464606     -0.000000     -0.000000
      4.38253      4.00000      4.00000        -0.464606      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75730021 eV

  energy  without entropy=       -6.75730021  energy(sigma->0) =       -6.75730021
 d Force =-0.1232809E-02[-0.137E-02,-0.110E-02]  d Energy =-0.1232961E-02 0.153E-06
 d Force = 0.7245361E-01[ 0.722E-01, 0.727E-01]  d Ewald  = 0.7245307E-01 0.541E-06
 


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


    POTLOK:  cpu time      0.7551: real time      0.7553


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


Simulation Time=        2.0000000000   Physical Time=        2.0000000000   Simulation Time in Bond-Boost Steps=        1.0000000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.052608          A[EPSR_MAX]=      0.996707
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=     4 ) =========================

 stress matrix after NEB project (eV)
     -0.51292     -0.00000     -0.00000
     -0.00000     -0.12090     -0.00000
     -0.00000     -0.00000     -0.12090
  FORCES: max atom, RMS     0.464606    0.464606
  FORCE total and by dimension    0.657052    0.464606
  Stress total and by dimension    0.540664    0.512918
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.757300  see above
  kinetic energy EKIN   =         0.002943
  kin. lattice  EKIN_LAT=         0.000000  (temperature   22.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754357 eV

  maximum distance moved by ions :      0.15E-03

      MLFF:  cpu time      0.0019: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0611: real time      0.0612
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      4.7818: real time      4.7841


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




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


    POTLOK:  cpu time      0.6924: real time      0.6925
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0854: real time      0.0856
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0296: real time      0.0296
    MIXING:  cpu time      0.0281: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      0.9187: real time      0.9189

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1186437E-02  (-0.1663528E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402928 magnetization 

 Broyden mixing:
  rms(total) = 0.19471E-02    rms(broyden)= 0.19454E-02
  rms(prec ) = 0.25536E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.58450514
  -Hartree energ DENC   =       -25.16833679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26069846
  PAW double counting   =        23.42970887      -23.47811903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.36086772
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75611318 eV

  energy without entropy =       -6.75611318  energy(sigma->0) =       -6.75611318


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




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


    POTLOK:  cpu time      0.7065: real time      0.7066
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0841: real time      0.0841
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0302: real time      0.0304
    MIXING:  cpu time      0.0281: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      0.9320: real time      0.9323

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.6563894E-05  (-0.8456387E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402996 magnetization 

 Broyden mixing:
  rms(total) = 0.10697E-02    rms(broyden)= 0.10696E-02
  rms(prec ) = 0.13908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2023
  2.2023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.58450514
  -Hartree energ DENC   =       -25.15804060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25924080
  PAW double counting   =        23.36200412      -23.41027438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.36983958
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75610661 eV

  energy without entropy =       -6.75610661  energy(sigma->0) =       -6.75610661


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




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6917: real time      0.6918
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0834: real time      0.0834
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0302: real time      0.0302
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      0.9171: real time      0.9172

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1668517E-05  (-0.6841107E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0403095 magnetization 

 Broyden mixing:
  rms(total) = 0.78761E-04    rms(broyden)= 0.78668E-04
  rms(prec ) = 0.11469E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7723
  1.4610  2.0836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.58450514
  -Hartree energ DENC   =       -25.14597666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25754338
  PAW double counting   =        23.27846915      -23.32656984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.38037400
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75610495 eV

  energy without entropy =       -6.75610495  energy(sigma->0) =       -6.75610495


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6882: real time      0.6883
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0880: real time      0.0880
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8596: real time      0.8597

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.4256702E-06  (-0.2759919E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0403095 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.58450514
  -Hartree energ DENC   =       -25.14615368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25758303
  PAW double counting   =        23.27599760      -23.32409848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.38023687
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75610537 eV

  energy without entropy =       -6.75610537  energy(sigma->0) =       -6.75610537


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4314       2 -41.4314
 
 
 
 E-fermi :  -9.9612     XC(G=0):  -0.6877     alpha+bet : -0.1079

 val. band max:      -10.1901184364   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2475981841   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9425202523
 Fermi energy:        -9.9612434566

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1901      2.00000
      2      -0.2476      0.00000
      3       0.5366      0.00000
      4       1.3802      0.00000
      5       1.3802      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.034   0.000  -0.000  -0.008
 -4.034  -6.866   0.000  -0.000  -0.016
  0.000   0.000  -0.340  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.340   0.000
 -0.008  -0.016  -0.000   0.000  -0.323
 total augmentation occupancy for first ion, spin component:           1
  3.093  -0.497  -0.000   0.000   0.359
 -0.497   0.080   0.000  -0.000  -0.058
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.359  -0.058  -0.000   0.000   0.042


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


    CHARGE:  cpu time      0.0289: real time      0.0289
    FORLOC:  cpu time      0.0300: real time      0.0300
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0489: real time      0.0491
    FORHAR:  cpu time      0.1304: real time      0.1304
    MIXING:  cpu time      0.0292: real time      0.0292
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.42854    -3.42202    -3.42202    -0.00000    -0.00000     0.00000
  Hartree     9.93161     7.60691     7.60691    -0.00000    -0.00000     0.00000
  E(xc)      -5.70398    -5.92603    -5.92603    -0.00000    -0.00000     0.00000
  Local     -27.72809   -13.98927   -13.98927     0.00000     0.00000    -0.00000
  n-local    -6.18997    -5.29643    -5.29643    -0.00000    -0.00000    -0.00000
  augment     0.20091     0.26366     0.26366     0.00000     0.00000     0.00000
  Kinetic    13.47204    20.62348    20.62348     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.56991    -0.12068    -0.12068     0.00000     0.00000    -0.00000
  in kB      -1.78338    -0.37763    -0.37763     0.00000     0.00000    -0.00000
  external pressure =       -0.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.84 kB
  Total+kin.    -1.769      -0.378      -0.378       0.000       0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.201E+02 -.136E-10 -.671E-07   -.244E+02 0.180E-10 -.520E-07   0.481E+01 0.240E-11 0.103E-07   0.838E-04 -.366E-13 0.318E-11
   -.201E+02 0.137E-10 0.671E-07   0.244E+02 -.180E-10 0.520E-07   -.481E+01 -.238E-11 -.103E-07   -.838E-04 -.362E-13 -.318E-11
 -----------------------------------------------------------------------------------------------
   0.160E-12 0.105E-12 0.283E-13   0.000E+00 0.478E-17 -.419E-17   0.332E-11 0.118E-13 -.224E-11   -.122E-12 -.728E-13 0.136E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61628      4.00000      4.00000         0.537749      0.000000     -0.000000
      4.38372      4.00000      4.00000        -0.537749     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75610537 eV

  energy  without entropy=       -6.75610537  energy(sigma->0) =       -6.75610537
 d Force =-0.1194972E-02[-0.128E-02,-0.111E-02]  d Energy =-0.1194843E-02-0.129E-06
 d Force = 0.5825646E-01[ 0.581E-01, 0.584E-01]  d Ewald  = 0.5825618E-01 0.283E-06
 


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


    POTLOK:  cpu time      0.7597: real time      0.7597


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


Simulation Time=        2.2500000000   Physical Time=        2.2500000000   Simulation Time in Bond-Boost Steps=        1.2500000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.059005          A[EPSR_MAX]=      0.995857
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=     5 ) =========================

 stress matrix after NEB project (eV)
     -0.56991     -0.00000     -0.00000
      0.00000     -0.12068      0.00000
     -0.00000      0.00000     -0.12068
  FORCES: max atom, RMS     0.537749    0.537749
  FORCE total and by dimension    0.760492    0.537749
  Stress total and by dimension    0.594911    0.569906
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.756105  see above
  kinetic energy EKIN   =         0.001759
  kin. lattice  EKIN_LAT=         0.000000  (temperature   13.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754346 eV

  maximum distance moved by ions :      0.11E-03

      MLFF:  cpu time      0.0019: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0619: real time      0.0620
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      4.8077: real time      4.8100


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




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


    POTLOK:  cpu time      0.6977: real time      0.6980
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0845: real time      0.0845
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0300: real time      0.0300
    MIXING:  cpu time      0.0281: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      0.9235: real time      0.9238

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.9741933E-03  (-0.8791138E-04)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402112 magnetization 

 Broyden mixing:
  rms(total) = 0.14102E-02    rms(broyden)= 0.14090E-02
  rms(prec ) = 0.18507E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.54232370
  -Hartree energ DENC   =       -25.13133048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25576004
  PAW double counting   =        23.27080357      -23.31889958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.35008589
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75513075 eV

  energy without entropy =       -6.75513075  energy(sigma->0) =       -6.75513075


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




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


    POTLOK:  cpu time      0.6958: real time      0.6959
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0852: real time      0.0852
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0295: real time      0.0295
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.9222: real time      0.9223

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.3445649E-05  (-0.4486379E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402161 magnetization 

 Broyden mixing:
  rms(total) = 0.77529E-03    rms(broyden)= 0.77520E-03
  rms(prec ) = 0.10087E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2041
  2.2041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.54232370
  -Hartree energ DENC   =       -25.12386247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25470278
  PAW double counting   =        23.22188099      -23.26987628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.35659391
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75512731 eV

  energy without entropy =       -6.75512731  energy(sigma->0) =       -6.75512731


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6977: real time      0.6978
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0871: real time      0.0871
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8682: real time      0.8684

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.8911603E-06  (-0.3610526E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402161 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.54232370
  -Hartree energ DENC   =       -25.11510044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25347011
  PAW double counting   =        23.16148399      -23.20935700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.36424466
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75512642 eV

  energy without entropy =       -6.75512642  energy(sigma->0) =       -6.75512642


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4222       2 -41.4222
 
 
 
 E-fermi :  -9.9534     XC(G=0):  -0.6897     alpha+bet : -0.1079

 val. band max:      -10.1821223310   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2489321636   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9331901673
 Fermi energy:        -9.9534336694

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1821      2.00000
      2      -0.2489      0.00000
      3       0.5296      0.00000
      4       1.3788      0.00000
      5       1.3788      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.034   0.000  -0.000  -0.008
 -4.034  -6.865   0.000  -0.000  -0.016
  0.000   0.000  -0.340   0.000  -0.000
 -0.000  -0.000   0.000  -0.340   0.000
 -0.008  -0.016  -0.000   0.000  -0.323
 total augmentation occupancy for first ion, spin component:           1
  3.088  -0.497  -0.000   0.000   0.357
 -0.497   0.080   0.000  -0.000  -0.057
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.357  -0.057  -0.000   0.000   0.041


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


    CHARGE:  cpu time      0.0299: real time      0.0299
    FORLOC:  cpu time      0.0300: real time      0.0300
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0489: real time      0.0489
    FORHAR:  cpu time      0.1318: real time      0.1318
    MIXING:  cpu time      0.0286: real time      0.0286
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.38651    -3.42209    -3.42209    -0.00000    -0.00000     0.00000
  Hartree     9.92476     7.59501     7.59501    -0.00000    -0.00000     0.00000
  E(xc)      -5.69915    -5.92136    -5.92136    -0.00000    -0.00000     0.00000
  Local     -27.71400   -13.96813   -13.96813     0.00000    -0.00000    -0.00000
  n-local    -6.17441    -5.28645    -5.28645    -0.00000    -0.00000    -0.00000
  augment     0.20099     0.26301     0.26301     0.00000    -0.00000    -0.00000
  Kinetic    13.44529    20.60056    20.60056     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.61098    -0.12043    -0.12043    -0.00000    -0.00000    -0.00000
  in kB      -1.91192    -0.37685    -0.37685    -0.00000    -0.00000    -0.00000
  external pressure =       -0.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.89 kB
  Total+kin.    -1.904      -0.377      -0.377      -0.000      -0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.200E+02 -.155E-10 -.531E-07   -.242E+02 0.179E-10 -.729E-07   0.479E+01 0.194E-11 0.144E-07   0.358E-05 0.267E-13 0.652E-11
   -.200E+02 0.152E-10 0.531E-07   0.242E+02 -.179E-10 0.729E-07   -.479E+01 0.354E-11 -.144E-07   -.358E-05 0.287E-13 -.650E-11
 -----------------------------------------------------------------------------------------------
   -.249E-13 -.237E-12 -.156E-12   0.000E+00 0.474E-17 -.419E-17   -.155E-10 0.548E-11 0.221E-11   -.173E-13 0.554E-13 0.198E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61541      4.00000      4.00000         0.590328      0.000000     -0.000000
      4.38459      4.00000      4.00000        -0.590328      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75512642 eV

  energy  without entropy=       -6.75512642  energy(sigma->0) =       -6.75512642
 d Force =-0.9790393E-03[-0.102E-02,-0.933E-03]  d Energy =-0.9789558E-03-0.835E-07
 d Force = 0.4218154E-01[ 0.421E-01, 0.423E-01]  d Ewald  = 0.4218144E-01 0.108E-06
 


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


    POTLOK:  cpu time      0.7615: real time      0.7615


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


Simulation Time=        2.5000000000   Physical Time=        2.5000000000   Simulation Time in Bond-Boost Steps=        1.5000000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.063662          A[EPSR_MAX]=      0.995178
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=     6 ) =========================

 stress matrix after NEB project (eV)
     -0.61098      0.00000     -0.00000
     -0.00000     -0.12043     -0.00000
     -0.00000     -0.00000     -0.12043
  FORCES: max atom, RMS     0.590328    0.590328
  FORCE total and by dimension    0.834849    0.590328
  Stress total and by dimension    0.634275    0.610983
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.755126  see above
  kinetic energy EKIN   =         0.000789
  kin. lattice  EKIN_LAT=         0.000000  (temperature    6.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754337 eV

  maximum distance moved by ions :      0.64E-04

      MLFF:  cpu time      0.0019: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0620: real time      0.0621
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      3.8980: real time      3.8999


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




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


    POTLOK:  cpu time      0.6915: real time      0.6916
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0866: real time      0.0866
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0299: real time      0.0299
    MIXING:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      0.9189: real time      0.9190

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.6193688E-03  (-0.3060664E-04)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401655 magnetization 

 Broyden mixing:
  rms(total) = 0.83823E-03    rms(broyden)= 0.83755E-03
  rms(prec ) = 0.10977E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.51753384
  -Hartree energ DENC   =       -25.10668409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25244089
  PAW double counting   =        23.15976064      -23.20763390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.34622320
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75450794 eV

  energy without entropy =       -6.75450794  energy(sigma->0) =       -6.75450794


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




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


    POTLOK:  cpu time      0.6884: real time      0.6885
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0868: real time      0.0868
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0293: real time      0.0293
    MIXING:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      0.9155: real time      0.9156

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1210399E-05  (-0.1556990E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401685 magnetization 

 Broyden mixing:
  rms(total) = 0.46222E-03    rms(broyden)= 0.46217E-03
  rms(prec ) = 0.60075E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2095
  2.2095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.51753384
  -Hartree energ DENC   =       -25.10224154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25181543
  PAW double counting   =        23.12959420      -23.17740709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.35009946
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75450673 eV

  energy without entropy =       -6.75450673  energy(sigma->0) =       -6.75450673


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6926: real time      0.6927
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0863: real time      0.0863
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8620: real time      0.8621

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2000273E-06  (-0.1258411E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401685 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.51753384
  -Hartree energ DENC   =       -25.09698243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25108140
  PAW double counting   =        23.09211925      -23.13985857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.35469790
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75450653 eV

  energy without entropy =       -6.75450653  energy(sigma->0) =       -6.75450653


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4167       2 -41.4167
 
 
 
 E-fermi :  -9.9071     XC(G=0):  -0.6922     alpha+bet : -0.1079

 val. band max:      -10.1773489498   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2510604936   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9262884563
 Fermi energy:        -9.9070848764

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1773      2.00000
      2      -0.2511      0.00000
      3       0.5251      0.00000
      4       1.3770      0.00000
      5       1.3770      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.034   0.000  -0.000  -0.008
 -4.034  -6.865   0.000  -0.000  -0.016
  0.000   0.000  -0.340  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.340   0.000
 -0.008  -0.016  -0.000   0.000  -0.323
 total augmentation occupancy for first ion, spin component:           1
  3.086  -0.496  -0.000   0.000   0.355
 -0.496   0.080   0.000  -0.000  -0.057
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.355  -0.057  -0.000   0.000   0.041


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


    CHARGE:  cpu time      0.0297: real time      0.0297
    FORLOC:  cpu time      0.0300: real time      0.0300
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0488: real time      0.0488
    FORHAR:  cpu time      0.1370: real time      0.1370
    MIXING:  cpu time      0.0289: real time      0.0289
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.36181    -3.42214    -3.42214    -0.00000     0.00000     0.00000
  Hartree     9.92069     7.58797     7.58797    -0.00000    -0.00000     0.00000
  E(xc)      -5.69637    -5.91866    -5.91866    -0.00000    -0.00000     0.00000
  Local     -27.70562   -13.95565   -13.95565     0.00000     0.00000    -0.00000
  n-local    -6.16525    -5.28057    -5.28057    -0.00000    -0.00000    -0.00000
  augment     0.20104     0.26264     0.26264     0.00000     0.00000    -0.00000
  Kinetic    13.42953    20.58701    20.58701     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.63514    -0.12037    -0.12037    -0.00000     0.00000    -0.00000
  in kB      -1.98752    -0.37666    -0.37666    -0.00000     0.00000    -0.00000
  external pressure =       -0.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.91 kB
  Total+kin.    -1.985      -0.377      -0.377      -0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.200E+02 -.176E-10 -.340E-07   -.242E+02 0.214E-10 -.980E-07   0.478E+01 -.118E-10 0.194E-07   0.144E-04 0.627E-13 0.862E-11
   -.200E+02 0.171E-10 0.340E-07   0.242E+02 -.214E-10 0.980E-07   -.478E+01 0.504E-11 -.194E-07   -.144E-04 0.648E-13 -.858E-11
 -----------------------------------------------------------------------------------------------
   -.142E-13 -.564E-12 -.971E-13   0.000E+00 0.476E-17 -.419E-17   -.144E-10 -.678E-11 -.562E-11   0.288E-14 0.127E-12 0.413E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61490      4.00000      4.00000         0.621022     -0.000000     -0.000000
      4.38510      4.00000      4.00000        -0.621022      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75450653 eV

  energy  without entropy=       -6.75450653  energy(sigma->0) =       -6.75450653
 d Force =-0.6200862E-03[-0.636E-03,-0.604E-03]  d Energy =-0.6198880E-03-0.198E-06
 d Force = 0.2478989E-01[ 0.248E-01, 0.248E-01]  d Ewald  = 0.2478987E-01 0.220E-07
 


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


    POTLOK:  cpu time      0.7626: real time      0.7626


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


Simulation Time=        2.7500000000   Physical Time=        2.7500000000   Simulation Time in Bond-Boost Steps=        1.7500000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.066409          A[EPSR_MAX]=      0.994753
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=     7 ) =========================

 stress matrix after NEB project (eV)
     -0.63514     -0.00000     -0.00000
     -0.00000     -0.12037     -0.00000
     -0.00000      0.00000     -0.12037
  FORCES: max atom, RMS     0.621022    0.621022
  FORCE total and by dimension    0.878258    0.621022
  Stress total and by dimension    0.657559    0.635144
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.754507  see above
  kinetic energy EKIN   =         0.000175
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754332 eV

  maximum distance moved by ions :      0.17E-04

      MLFF:  cpu time      0.0019: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0616: real time      0.0618
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      3.8862: real time      3.8879


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




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


    POTLOK:  cpu time      0.6900: real time      0.6901
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0867: real time      0.0867
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0303: real time      0.0303
    MIXING:  cpu time      0.0279: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time      0.9179: real time      0.9180

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1716353E-03  (-0.2208136E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401572 magnetization 

 Broyden mixing:
  rms(total) = 0.22746E-03    rms(broyden)= 0.22728E-03
  rms(prec ) = 0.29929E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.51089120
  -Hartree energ DENC   =       -25.09472386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25081113
  PAW double counting   =        23.09084787      -23.13858716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.34987216
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75433509 eV

  energy without entropy =       -6.75433509  energy(sigma->0) =       -6.75433509


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




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


    POTLOK:  cpu time      0.6922: real time      0.6923
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0869: real time      0.0869
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8624: real time      0.8625

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.8022070E-08  (-0.1168809E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.51089120
  -Hartree energ DENC   =       -25.09348205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25063841
  PAW double counting   =        23.08239811      -23.13012094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.35095771
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75433508 eV

  energy without entropy =       -6.75433508  energy(sigma->0) =       -6.75433508


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4143       2 -41.4143
 
 
 
 E-fermi :  -9.9053     XC(G=0):  -0.6963     alpha+bet : -0.1079

 val. band max:      -10.1754788538   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2547228498   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9207560040
 Fermi energy:        -9.9053053919

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1755      2.00000
      2      -0.2547      0.00000
      3       0.5235      0.00000
      4       1.3750      0.00000
      5       1.3750      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.034   0.000  -0.000  -0.008
 -4.034  -6.865   0.000  -0.000  -0.016
  0.000   0.000  -0.340  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.340   0.000
 -0.008  -0.016  -0.000   0.000  -0.323
 total augmentation occupancy for first ion, spin component:           1
  3.085  -0.496  -0.000   0.000   0.355
 -0.496   0.080   0.000  -0.000  -0.057
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.355  -0.057  -0.000   0.000   0.041


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


    CHARGE:  cpu time      0.0293: real time      0.0293
    FORLOC:  cpu time      0.0300: real time      0.0300
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0491: real time      0.0491
    FORHAR:  cpu time      0.1371: real time      0.1371
    MIXING:  cpu time      0.0288: real time      0.0288
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.35519    -3.42215    -3.42215    -0.00000     0.00000     0.00000
  Hartree     9.91937     7.58591     7.58591    -0.00000    -0.00000     0.00000
  E(xc)      -5.69583    -5.91819    -5.91819    -0.00000    -0.00000     0.00000
  Local     -27.70297   -13.95218   -13.95218     0.00000    -0.00000    -0.00000
  n-local    -6.16266    -5.27887    -5.27887    -0.00000    -0.00000    -0.00000
  augment     0.20105     0.26252     0.26252     0.00000    -0.00000    -0.00000
  Kinetic    13.42490    20.58279    20.58279     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.64192    -0.12115    -0.12115    -0.00000    -0.00000    -0.00000
  in kB      -2.00872    -0.37909    -0.37909    -0.00000    -0.00000    -0.00000
  external pressure =       -0.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.92 kB
  Total+kin.    -2.009      -0.379      -0.379      -0.000      -0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.200E+02 -.192E-10 -.991E-08   -.242E+02 0.214E-10 -.127E-06   0.477E+01 -.658E-11 0.253E-07   0.474E-03 -.179E-13 0.320E-10
   -.200E+02 0.193E-10 0.991E-08   0.242E+02 -.214E-10 0.127E-06   -.477E+01 0.107E-11 -.252E-07   -.474E-03 -.123E-13 -.320E-10
 -----------------------------------------------------------------------------------------------
   0.107E-13 0.889E-13 0.670E-13   0.000E+00 0.478E-17 -.419E-17   -.224E-11 -.551E-11 0.777E-11   -.259E-14 -.302E-13 -.106E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61476      4.00000      4.00000         0.628846     -0.000000     -0.000000
      4.38524      4.00000      4.00000        -0.628846     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75433508 eV

  energy  without entropy=       -6.75433508  energy(sigma->0) =       -6.75433508
 d Force =-0.1717316E-03[-0.173E-03,-0.171E-03]  d Energy =-0.1714433E-03-0.288E-06
 d Force = 0.6642640E-02[ 0.664E-02, 0.665E-02]  d Ewald  = 0.6642639E-02 0.424E-09
 


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


    POTLOK:  cpu time      0.7626: real time      0.7626


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


Simulation Time=        3.0000000000   Physical Time=        3.0000000000   Simulation Time in Bond-Boost Steps=        2.0000000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.067146          A[EPSR_MAX]=      0.994635
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=     8 ) =========================

 stress matrix after NEB project (eV)
     -0.64192     -0.00000     -0.00000
     -0.00000     -0.12115      0.00000
     -0.00000     -0.00000     -0.12115
  FORCES: max atom, RMS     0.628846    0.628846
  FORCE total and by dimension    0.889323    0.628846
  Stress total and by dimension    0.664388    0.641918
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.754335  see above
  kinetic energy EKIN   =         0.000005
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754331 eV

  maximum distance moved by ions :      0.30E-04

      MLFF:  cpu time      0.0019: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0616: real time      0.0617
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      2.9699: real time      2.9713


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




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


    POTLOK:  cpu time      0.6931: real time      0.6932
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0859: real time      0.0859
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0301: real time      0.0301
    MIXING:  cpu time      0.0281: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      0.9200: real time      0.9201

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.3012709E-03  (-0.7153592E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401865 magnetization 

 Broyden mixing:
  rms(total) = 0.39416E-03    rms(broyden)= 0.39382E-03
  rms(prec ) = 0.51745E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.52258504
  -Hartree energ DENC   =       -25.09601092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25093141
  PAW double counting   =        23.07182983      -23.11953240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.36073721
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75463636 eV

  energy without entropy =       -6.75463636  energy(sigma->0) =       -6.75463636


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




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


    POTLOK:  cpu time      0.6928: real time      0.6928
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0870: real time      0.0870
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8633: real time      0.8634

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1092831E-06  (-0.3633804E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401865 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.52258504
  -Hartree energ DENC   =       -25.09804579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25122266
  PAW double counting   =        23.08517946      -23.13290985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.35896566
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75463625 eV

  energy without entropy =       -6.75463625  energy(sigma->0) =       -6.75463625


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4195       2 -41.4195
 
 
 
 E-fermi :  -9.9093     XC(G=0):  -0.7018     alpha+bet : -0.1079

 val. band max:      -10.1794828310   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2599032898   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9195795412
 Fermi energy:        -9.9092735665

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1795      2.00000
      2      -0.2599      0.00000
      3       0.5244      0.00000
      4       1.3725      0.00000
      5       1.3725      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.034   0.000  -0.000  -0.008
 -4.034  -6.865   0.000  -0.000  -0.016
  0.000   0.000  -0.340  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.340   0.000
 -0.008  -0.016  -0.000   0.000  -0.323
 total augmentation occupancy for first ion, spin component:           1
  3.086  -0.496  -0.000   0.000   0.356
 -0.496   0.080   0.000  -0.000  -0.057
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.356  -0.057  -0.000   0.000   0.041


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


    CHARGE:  cpu time      0.0297: real time      0.0297
    FORLOC:  cpu time      0.0300: real time      0.0300
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0489: real time      0.0489
    FORHAR:  cpu time      0.1370: real time      0.1370
    MIXING:  cpu time      0.0287: real time      0.0287
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.36684    -3.42213    -3.42213    -0.00000     0.00000     0.00000
  Hartree     9.92186     7.58971     7.58971    -0.00000    -0.00000     0.00000
  E(xc)      -5.69661    -5.91876    -5.91876    -0.00000    -0.00000     0.00000
  Local     -27.70796   -13.95840   -13.95840     0.00000     0.00000    -0.00000
  n-local    -6.16737    -5.28196    -5.28196    -0.00000    -0.00000    -0.00000
  augment     0.20104     0.26273     0.26273     0.00000     0.00000    -0.00000
  Kinetic    13.43355    20.59074    20.59074     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.62961    -0.11903    -0.11903    -0.00000    -0.00000    -0.00000
  in kB      -1.97021    -0.37249    -0.37249    -0.00000    -0.00000    -0.00000
  external pressure =       -0.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.90 kB
  Total+kin.    -1.970      -0.372      -0.372      -0.000      -0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.200E+02 -.207E-10 0.190E-07   -.242E+02 0.250E-10 -.162E-06   0.478E+01 0.755E-12 0.320E-07   -.766E-03 0.436E-14 0.320E-10
   -.200E+02 0.207E-10 -.190E-07   0.242E+02 -.250E-10 0.162E-06   -.478E+01 0.704E-11 -.320E-07   0.766E-03 0.718E-14 -.320E-10
 -----------------------------------------------------------------------------------------------
   -.426E-13 0.659E-15 0.892E-14   0.000E+00 0.475E-17 -.418E-17   0.111E-11 0.780E-11 -.112E-11   0.604E-14 0.115E-13 0.140E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61501      4.00000      4.00000         0.615408      0.000000     -0.000000
      4.38499      4.00000      4.00000        -0.615408      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75463625 eV

  energy  without entropy=       -6.75463625  energy(sigma->0) =       -6.75463625
 d Force = 0.3008801E-03[ 0.298E-03, 0.304E-03]  d Energy = 0.3011697E-03-0.290E-06
 d Force =-0.1169385E-01[-0.117E-01,-0.117E-01]  d Ewald  =-0.1169385E-01-0.231E-08
 


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


    POTLOK:  cpu time      0.7600: real time      0.7601


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


Simulation Time=        3.2500000000   Physical Time=        3.2500000000   Simulation Time in Bond-Boost Steps=        2.2500000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.065849          A[EPSR_MAX]=      0.994841
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=     9 ) =========================

 stress matrix after NEB project (eV)
     -0.62961     -0.00000     -0.00000
     -0.00000     -0.11903     -0.00000
     -0.00000     -0.00000     -0.11903
  FORCES: max atom, RMS     0.615408    0.615408
  FORCE total and by dimension    0.870319    0.615408
  Stress total and by dimension    0.651727    0.629611
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.754636  see above
  kinetic energy EKIN   =         0.000303
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754333 eV

  maximum distance moved by ions :      0.77E-04

      MLFF:  cpu time      0.0019: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0612: real time      0.0614
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      2.9701: real time      2.9716


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




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


    POTLOK:  cpu time      0.6985: real time      0.6986
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0877: real time      0.0877
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0290: real time      0.0290
    MIXING:  cpu time      0.0281: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      0.9261: real time      0.9262

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.7329462E-03  (-0.4234822E-04)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402525 magnetization 

 Broyden mixing:
  rms(total) = 0.99433E-03    rms(broyden)= 0.99350E-03
  rms(prec ) = 0.13010E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.55229162
  -Hartree energ DENC   =       -25.11061793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25282442
  PAW double counting   =        23.10162120      -23.14938539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.37840112
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75536931 eV

  energy without entropy =       -6.75536931  energy(sigma->0) =       -6.75536931


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




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


    POTLOK:  cpu time      0.6953: real time      0.6954
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0871: real time      0.0871
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0290: real time      0.0290
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      0.9228: real time      0.9229

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1544787E-05  (-0.2202460E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402490 magnetization 

 Broyden mixing:
  rms(total) = 0.54710E-03    rms(broyden)= 0.54704E-03
  rms(prec ) = 0.70864E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2051
  2.2051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.55229162
  -Hartree energ DENC   =       -25.11580976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25356037
  PAW double counting   =        23.13678803      -23.18462353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.37387238
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75536776 eV

  energy without entropy =       -6.75536776  energy(sigma->0) =       -6.75536776


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6952: real time      0.6953
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0868: real time      0.0868
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8652: real time      0.8653

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.3147890E-06  (-0.1761952E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402490 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.55229162
  -Hartree energ DENC   =       -25.12186834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25441426
  PAW double counting   =        23.18037942      -23.22830162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.36858068
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75536745 eV

  energy without entropy =       -6.75536745  energy(sigma->0) =       -6.75536745


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4247       2 -41.4247
 
 
 
 E-fermi :  -9.9141     XC(G=0):  -0.7226     alpha+bet : -0.1079

 val. band max:      -10.1842903385   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2784295430   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9058607954
 Fermi energy:        -9.9141315265

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1843      2.00000
      2      -0.2784      0.00000
      3       0.5273      0.00000
      4       1.3656      0.00000
      5       1.3656      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.034   0.000  -0.000  -0.008
 -4.034  -6.865   0.000  -0.000  -0.016
  0.000   0.000  -0.340   0.000  -0.000
 -0.000  -0.000   0.000  -0.340   0.000
 -0.008  -0.016  -0.000   0.000  -0.323
 total augmentation occupancy for first ion, spin component:           1
  3.089  -0.496  -0.000   0.000   0.357
 -0.496   0.080   0.000  -0.000  -0.057
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.357  -0.057  -0.000   0.000   0.041


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


    CHARGE:  cpu time      0.0291: real time      0.0291
    FORLOC:  cpu time      0.0296: real time      0.0296
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0489: real time      0.0489
    FORHAR:  cpu time      0.1364: real time      0.1364
    MIXING:  cpu time      0.0286: real time      0.0286
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.39644    -3.42208    -3.42208    -0.00000     0.00000     0.00000
  Hartree     9.92632     7.59784     7.59784    -0.00000    -0.00000     0.00000
  E(xc)      -5.70031    -5.92243    -5.92243    -0.00000    -0.00000     0.00000
  Local     -27.71727   -13.97314   -13.97314     0.00000     0.00000    -0.00000
  n-local    -6.17809    -5.28881    -5.28881    -0.00000    -0.00000    -0.00000
  augment     0.20097     0.26317     0.26317     0.00000     0.00000    -0.00000
  Kinetic    13.45178    20.60594    20.60594     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.60112    -0.12049    -0.12049    -0.00000    -0.00000    -0.00000
  in kB      -1.88105    -0.37704    -0.37704    -0.00000    -0.00000    -0.00000
  external pressure =       -0.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.88 kB
  Total+kin.    -1.877      -0.377      -0.377      -0.000      -0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.201E+02 -.228E-10 0.532E-07   -.243E+02 0.287E-10 -.201E-06   0.480E+01 -.520E-11 0.397E-07   -.183E-05 0.449E-14 0.147E-10
   -.201E+02 0.227E-10 -.532E-07   0.243E+02 -.287E-10 0.201E-06   -.480E+01 0.411E-11 -.397E-07   0.183E-05 0.662E-14 -.147E-10
 -----------------------------------------------------------------------------------------------
   -.107E-13 -.505E-13 0.619E-15   0.000E+00 0.475E-17 -.419E-17   -.112E-11 -.109E-11 0.668E-11   -.377E-14 0.111E-13 0.649E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61562      4.00000      4.00000         0.577879      0.000000     -0.000000
      4.38438      4.00000      4.00000        -0.577879     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75536745 eV

  energy  without entropy=       -6.75536745  energy(sigma->0) =       -6.75536745
 d Force = 0.7313981E-03[ 0.708E-03, 0.754E-03]  d Energy = 0.7311959E-03 0.202E-06
 d Force =-0.2970661E-01[-0.298E-01,-0.297E-01]  d Ewald  =-0.2970657E-01-0.378E-07
 


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


    POTLOK:  cpu time      0.7706: real time      0.7706


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


Simulation Time=        3.5000000000   Physical Time=        3.5000000000   Simulation Time in Bond-Boost Steps=        2.5000000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.062560          A[EPSR_MAX]=      0.995343
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=    10 ) =========================

 stress matrix after NEB project (eV)
     -0.60112     -0.00000     -0.00000
     -0.00000     -0.12049     -0.00000
     -0.00000     -0.00000     -0.12049
  FORCES: max atom, RMS     0.577879    0.577879
  FORCE total and by dimension    0.817244    0.577879
  Stress total and by dimension    0.624803    0.601119
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.755367  see above
  kinetic energy EKIN   =         0.001028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754340 eV

  maximum distance moved by ions :      0.12E-03

      MLFF:  cpu time      0.0019: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0622: real time      0.0624
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      3.9113: real time      3.9129


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




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


    POTLOK:  cpu time      0.6985: real time      0.6986
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0845: real time      0.0846
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0314: real time      0.0314
    MIXING:  cpu time      0.0279: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time      0.9256: real time      0.9257

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1059640E-02  (-0.1080112E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0403529 magnetization 

 Broyden mixing:
  rms(total) = 0.15684E-02    rms(broyden)= 0.15671E-02
  rms(prec ) = 0.20526E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.59908032
  -Hartree energ DENC   =       -25.13781360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25638145
  PAW double counting   =        23.18183025      -23.22975259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.40245113
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75642741 eV

  energy without entropy =       -6.75642741  energy(sigma->0) =       -6.75642741


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




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


    POTLOK:  cpu time      0.6941: real time      0.6942
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0854: real time      0.0855
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0309: real time      0.0309
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.9222: real time      0.9223

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.3980438E-05  (-0.5275288E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0403479 magnetization 

 Broyden mixing:
  rms(total) = 0.86746E-03    rms(broyden)= 0.86737E-03
  rms(prec ) = 0.11258E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2206
  2.2206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.59908032
  -Hartree energ DENC   =       -25.14604380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25754578
  PAW double counting   =        23.23735663      -23.28539172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.39526853
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75642342 eV

  energy without entropy =       -6.75642342  energy(sigma->0) =       -6.75642342


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6954: real time      0.6955
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0871: real time      0.0871
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0311: real time      0.0311
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      0.9250: real time      0.9251

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1358381E-05  (-0.4539328E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0403398 magnetization 

 Broyden mixing:
  rms(total) = 0.67440E-04    rms(broyden)= 0.67369E-04
  rms(prec ) = 0.95881E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7400
  1.3889  2.0911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.59908032
  -Hartree energ DENC   =       -25.15585497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25892613
  PAW double counting   =        23.30672992      -23.35490401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.38669735
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75642207 eV

  energy without entropy =       -6.75642207  energy(sigma->0) =       -6.75642207


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6937: real time      0.6938
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0875: real time      0.0875
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8646: real time      0.8646

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1392896E-06  (-0.2103032E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0403398 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.59908032
  -Hartree energ DENC   =       -25.15560510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25887932
  PAW double counting   =        23.30801465      -23.35618711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.38690218
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75642221 eV

  energy without entropy =       -6.75642221  energy(sigma->0) =       -6.75642221


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4354       2 -41.4354
 
 
 
 E-fermi :  -9.9231     XC(G=0):  -0.7339     alpha+bet : -0.1079

 val. band max:      -10.1934510893   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2883264327   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9051246566
 Fermi energy:        -9.9231256865

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1935      2.00000
      2      -0.2883      0.00000
      3       0.5341      0.00000
      4       1.3635      0.00000
      5       1.3635      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.034   0.000  -0.000  -0.008
 -4.034  -6.866   0.000  -0.000  -0.016
  0.000   0.000  -0.340  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.340   0.000
 -0.008  -0.016  -0.000   0.000  -0.323
 total augmentation occupancy for first ion, spin component:           1
  3.094  -0.497  -0.000   0.000   0.359
 -0.497   0.080   0.000  -0.000  -0.058
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.359  -0.058  -0.000   0.000   0.042


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


    CHARGE:  cpu time      0.0295: real time      0.0295
    FORLOC:  cpu time      0.0296: real time      0.0296
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0489: real time      0.0489
    FORHAR:  cpu time      0.1369: real time      0.1369
    MIXING:  cpu time      0.0289: real time      0.0289
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.44306    -3.42199    -3.42199    -0.00000    -0.00000     0.00000
  Hartree     9.93400     7.61110     7.61110    -0.00000    -0.00000     0.00000
  E(xc)      -5.70553    -5.92749    -5.92749    -0.00000    -0.00000     0.00000
  Local     -27.73298   -13.99665   -13.99665     0.00000     0.00000    -0.00000
  n-local    -6.19539    -5.29993    -5.29993    -0.00000    -0.00000    -0.00000
  augment     0.20088     0.26388     0.26388     0.00000    -0.00000    -0.00000
  Kinetic    13.48163    20.63150    20.63150     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.55530    -0.12054    -0.12054     0.00000    -0.00000    -0.00000
  in kB      -1.73768    -0.37721    -0.37721     0.00000    -0.00000    -0.00000
  external pressure =       -0.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.83 kB
  Total+kin.    -1.728      -0.377      -0.377       0.000      -0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.201E+02 -.247E-10 0.930E-07   -.244E+02 0.289E-10 -.245E-06   0.482E+01 -.568E-11 0.484E-07   -.748E-04 0.833E-14 0.790E-11
   -.201E+02 0.247E-10 -.930E-07   0.244E+02 -.289E-10 0.245E-06   -.482E+01 0.566E-11 -.484E-07   0.748E-04 0.918E-14 -.790E-11
 -----------------------------------------------------------------------------------------------
   0.213E-13 -.821E-14 0.255E-13   0.000E+00 0.474E-17 -.417E-17   0.111E-10 -.143E-13 0.110E-11   0.154E-14 0.175E-13 0.289E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61658      4.00000      4.00000         0.519505     -0.000000     -0.000000
      4.38342      4.00000      4.00000        -0.519505      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75642221 eV

  energy  without entropy=       -6.75642221  energy(sigma->0) =       -6.75642221
 d Force = 0.1055033E-02[ 0.999E-03, 0.111E-02]  d Energy = 0.1054756E-02 0.277E-06
 d Force =-0.4678885E-01[-0.469E-01,-0.467E-01]  d Ewald  =-0.4678870E-01-0.147E-06
 


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


    POTLOK:  cpu time      0.7603: real time      0.7603


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


Simulation Time=        3.7500000000   Physical Time=        3.7500000000   Simulation Time in Bond-Boost Steps=        2.7500000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.057401          A[EPSR_MAX]=      0.996079
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=    11 ) =========================

 stress matrix after NEB project (eV)
     -0.55530     -0.00000     -0.00000
      0.00000     -0.12054     -0.00000
     -0.00000     -0.00000     -0.12054
  FORCES: max atom, RMS     0.519505    0.519505
  FORCE total and by dimension    0.734692    0.519505
  Stress total and by dimension    0.580879    0.555301
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.756422  see above
  kinetic energy EKIN   =         0.002073
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754349 eV

  maximum distance moved by ions :      0.16E-03

      MLFF:  cpu time      0.0019: real time      0.0025
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0624: real time      0.0625
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      4.8251: real time      4.8269


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




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


    POTLOK:  cpu time      0.6972: real time      0.6973
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0880: real time      0.0880
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0311: real time      0.0311
    MIXING:  cpu time      0.0282: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time      0.9274: real time      0.9275

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1233374E-02  (-0.1902471E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404855 magnetization 

 Broyden mixing:
  rms(total) = 0.20835E-02    rms(broyden)= 0.20817E-02
  rms(prec ) = 0.27304E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.66148044
  -Hartree energ DENC   =       -25.17714651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26153926
  PAW double counting   =        23.31245839      -23.36063500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.43164991
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75765544 eV

  energy without entropy =       -6.75765544  energy(sigma->0) =       -6.75765544


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




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


    POTLOK:  cpu time      0.6955: real time      0.6959
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0889: real time      0.0889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0313: real time      0.0313
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.9274: real time      0.9277

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.6929073E-05  (-0.9616129E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404787 magnetization 

 Broyden mixing:
  rms(total) = 0.11497E-02    rms(broyden)= 0.11495E-02
  rms(prec ) = 0.14931E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2146
  2.2146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.66148044
  -Hartree energ DENC   =       -25.18812999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26309511
  PAW double counting   =        23.38521354      -23.43354003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.42206549
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75764851 eV

  energy without entropy =       -6.75764851  energy(sigma->0) =       -6.75764851


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6957: real time      0.6958
    SETDIJ:  cpu time      0.0831: real time      0.0833
     EDDAV:  cpu time      0.0878: real time      0.0878
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0323: real time      0.0323
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      0.9274: real time      0.9277

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2368019E-05  (-0.7958730E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404679 magnetization 

 Broyden mixing:
  rms(total) = 0.85684E-04    rms(broyden)= 0.85585E-04
  rms(prec ) = 0.12139E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7313
  1.3696  2.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.66148044
  -Hartree energ DENC   =       -25.20111058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26492337
  PAW double counting   =        23.47560837      -23.52411881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.41072682
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75764614 eV

  energy without entropy =       -6.75764614  energy(sigma->0) =       -6.75764614


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6855: real time      0.6856
    SETDIJ:  cpu time      0.0830: real time      0.0832
     EDDAV:  cpu time      0.0873: real time      0.0873
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8562: real time      0.8565

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.2525493E-06  (-0.3249493E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404679 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.66148044
  -Hartree energ DENC   =       -25.20081343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26486686
  PAW double counting   =        23.47748721      -23.52599608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.41096930
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75764640 eV

  energy without entropy =       -6.75764640  energy(sigma->0) =       -6.75764640


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4496       2 -41.4496
 
 
 
 E-fermi :  -9.9766     XC(G=0):  -0.7374     alpha+bet : -0.1079

 val. band max:      -10.2054846489   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2919057553   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9135788936
 Fermi energy:        -9.9766349487

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2055      2.00000
      2      -0.2919      0.00000
      3       0.5438      0.00000
      4       1.3635      0.00000
      5       1.3635      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.034   0.000  -0.000  -0.008
 -4.034  -6.866   0.000  -0.000  -0.016
  0.000   0.000  -0.340   0.000  -0.000
 -0.000  -0.000   0.000  -0.340   0.000
 -0.008  -0.016  -0.000   0.000  -0.323
 total augmentation occupancy for first ion, spin component:           1
  3.100  -0.497  -0.000   0.000   0.362
 -0.497   0.080   0.000  -0.000  -0.058
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.362  -0.058  -0.000   0.000   0.042


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


    CHARGE:  cpu time      0.0289: real time      0.0289
    FORLOC:  cpu time      0.0300: real time      0.0300
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0490: real time      0.0490
    FORHAR:  cpu time      0.1414: real time      0.1415
    MIXING:  cpu time      0.0292: real time      0.0292
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.50524    -3.42188    -3.42188    -0.00000     0.00000     0.00000
  Hartree     9.94416     7.62870     7.62870    -0.00000    -0.00000     0.00000
  E(xc)      -5.71255    -5.93428    -5.93428    -0.00000    -0.00000     0.00000
  Local     -27.75368   -14.02787   -14.02787     0.00000     0.00000    -0.00000
  n-local    -6.21845    -5.31473    -5.31473    -0.00000    -0.00000    -0.00000
  augment     0.20076     0.26484     0.26484     0.00000     0.00000    -0.00000
  Kinetic    13.52138    20.66545    20.66545     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.49411    -0.12074    -0.12074    -0.00000    -0.00000    -0.00000
  in kB      -1.54621    -0.37782    -0.37782    -0.00000    -0.00000    -0.00000
  external pressure =       -0.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.76 kB
  Total+kin.    -1.529      -0.378      -0.378      -0.000      -0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.201E+02 -.265E-10 0.139E-06   -.246E+02 0.329E-10 -.295E-06   0.486E+01 -.150E-10 0.582E-07   -.904E-04 -.579E-14 0.756E-11
   -.201E+02 0.266E-10 -.139E-06   0.246E+02 -.329E-10 0.295E-06   -.486E+01 -.162E-11 -.582E-07   0.904E-04 -.569E-14 -.756E-11
 -----------------------------------------------------------------------------------------------
   0.107E-13 0.318E-13 0.416E-14   0.000E+00 0.478E-17 -.419E-17   -.779E-11 -.167E-10 0.555E-11   -.772E-14 -.115E-13 0.768E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61785      4.00000      4.00000         0.440959     -0.000000     -0.000000
      4.38215      4.00000      4.00000        -0.440959     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75764640 eV

  energy  without entropy=       -6.75764640  energy(sigma->0) =       -6.75764640
 d Force = 0.1224291E-02[ 0.112E-02, 0.132E-02]  d Energy = 0.1224190E-02 0.101E-06
 d Force =-0.6240047E-01[-0.626E-01,-0.622E-01]  d Ewald  =-0.6240012E-01-0.347E-06
 


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


    POTLOK:  cpu time      0.7589: real time      0.7590


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


Simulation Time=        4.0000000000   Physical Time=        4.0000000000   Simulation Time in Bond-Boost Steps=        3.0000000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.050561          A[EPSR_MAX]=      0.996958
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=    12 ) =========================

 stress matrix after NEB project (eV)
     -0.49411     -0.00000     -0.00000
     -0.00000     -0.12074     -0.00000
     -0.00000     -0.00000     -0.12074
  FORCES: max atom, RMS     0.440959    0.440959
  FORCE total and by dimension    0.623610    0.440959
  Stress total and by dimension    0.522786    0.494114
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.757646  see above
  kinetic energy EKIN   =         0.003286
  kin. lattice  EKIN_LAT=         0.000000  (temperature   25.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754361 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0019: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0626: real time      0.0628
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      4.8297: real time      4.8322


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




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


    POTLOK:  cpu time      0.6896: real time      0.6897
    SETDIJ:  cpu time      0.0831: real time      0.0834
     EDDAV:  cpu time      0.0884: real time      0.0884
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0310: real time      0.0310
    MIXING:  cpu time      0.0282: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time      0.9203: real time      0.9207

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1223381E-02  (-0.2789018E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0406458 magnetization 

 Broyden mixing:
  rms(total) = 0.25347E-02    rms(broyden)= 0.25325E-02
  rms(prec ) = 0.33199E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.73745896
  -Hartree energ DENC   =       -25.22685390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26808331
  PAW double counting   =        23.48317731      -23.53169149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.46534159
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75886952 eV

  energy without entropy =       -6.75886952  energy(sigma->0) =       -6.75886952


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




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


    POTLOK:  cpu time      0.6915: real time      0.6917
    SETDIJ:  cpu time      0.0832: real time      0.0835
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0306: real time      0.0306
    MIXING:  cpu time      0.0282: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time      0.9221: real time      0.9226

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1006050E-04  (-0.1417402E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0406376 magnetization 

 Broyden mixing:
  rms(total) = 0.13987E-02    rms(broyden)= 0.13986E-02
  rms(prec ) = 0.18161E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2149
  2.2149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.73745896
  -Hartree energ DENC   =       -25.24021790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26997582
  PAW double counting   =        23.57187153      -23.62056936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.45367639
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75885946 eV

  energy without entropy =       -6.75885946  energy(sigma->0) =       -6.75885946


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




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


    POTLOK:  cpu time      0.6929: real time      0.6930
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0881: real time      0.0882
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0289: real time      0.0291
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      0.9218: real time      0.9221

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.3591319E-05  (-0.1184242E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0406245 magnetization 

 Broyden mixing:
  rms(total) = 0.10419E-03    rms(broyden)= 0.10407E-03
  rms(prec ) = 0.14819E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7294
  1.3690  2.0898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.73745896
  -Hartree energ DENC   =       -25.25603883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27220353
  PAW double counting   =        23.68215025      -23.73107374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.43985392
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75885587 eV

  energy without entropy =       -6.75885587  energy(sigma->0) =       -6.75885587


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




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


    POTLOK:  cpu time      0.6939: real time      0.6940
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0870: real time      0.0870
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8643: real time      0.8644

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.3751774E-06  (-0.4904543E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0406245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.73745896
  -Hartree energ DENC   =       -25.25564778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27213041
  PAW double counting   =        23.68426131      -23.73318258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.44017445
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75885625 eV

  energy without entropy =       -6.75885625  energy(sigma->0) =       -6.75885625


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4671       2 -41.4671
 
 
 
 E-fermi :  -9.9909     XC(G=0):  -0.7395     alpha+bet : -0.1079

 val. band max:      -10.2200872261   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2946050904   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9254821357
 Fermi energy:        -9.9909388271

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2201      2.00000
      2      -0.2946      0.00000
      3       0.5555      0.00000
      4       1.3640      0.00000
      5       1.3640      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.035   0.000  -0.000  -0.008
 -4.035  -6.867   0.000  -0.000  -0.016
  0.000   0.000  -0.340   0.000  -0.000
 -0.000  -0.000   0.000  -0.340   0.000
 -0.008  -0.016  -0.000   0.000  -0.322
 total augmentation occupancy for first ion, spin component:           1
  3.107  -0.497  -0.000   0.000   0.366
 -0.497   0.080   0.000  -0.000  -0.059
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.366  -0.059  -0.000   0.000   0.043


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


    CHARGE:  cpu time      0.0291: real time      0.0291
    FORLOC:  cpu time      0.0297: real time      0.0298
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0490: real time      0.0490
    FORHAR:  cpu time      0.1437: real time      0.1437
    MIXING:  cpu time      0.0292: real time      0.0292
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.58095    -3.42175    -3.42175    -0.00000     0.00000     0.00000
  Hartree     9.95649     7.65004     7.65004    -0.00000    -0.00000     0.00000
  E(xc)      -5.72107    -5.94252    -5.94252    -0.00000    -0.00000     0.00000
  Local     -27.77860   -14.06572   -14.06572     0.00000     0.00000    -0.00000
  n-local    -6.24654    -5.33275    -5.33275    -0.00000    -0.00000    -0.00000
  augment     0.20061     0.26602     0.26602    -0.00000     0.00000    -0.00000
  Kinetic    13.56980    20.70667    20.70667     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.41933    -0.12097    -0.12097    -0.00000     0.00000    -0.00000
  in kB      -1.31219    -0.37856    -0.37856    -0.00000     0.00000    -0.00000
  external pressure =       -0.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.68 kB
  Total+kin.    -1.288      -0.379      -0.379      -0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.202E+02 -.285E-10 0.192E-06   -.248E+02 0.333E-10 -.350E-06   0.490E+01 -.330E-11 0.692E-07   -.112E-03 0.505E-14 0.788E-11
   -.202E+02 0.285E-10 -.192E-06   0.248E+02 -.333E-10 0.350E-06   -.490E+01 0.774E-11 -.692E-07   0.112E-03 0.555E-14 -.787E-11
 -----------------------------------------------------------------------------------------------
   0.426E-13 0.441E-14 -.231E-12   0.000E+00 0.478E-17 -.415E-17   0.111E-10 0.444E-11 -.871E-11   -.606E-14 0.106E-13 0.131E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61940      4.00000      4.00000         0.344277      0.000000     -0.000000
      4.38060      4.00000      4.00000        -0.344277      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75885625 eV

  energy  without entropy=       -6.75885625  energy(sigma->0) =       -6.75885625
 d Force = 0.1209734E-02[ 0.106E-02, 0.136E-02]  d Energy = 0.1209852E-02-0.118E-06
 d Force =-0.7597913E-01[-0.763E-01,-0.757E-01]  d Ewald  =-0.7597851E-01-0.622E-06
 


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


    POTLOK:  cpu time      0.7598: real time      0.7605


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


Simulation Time=        4.2500000000   Physical Time=        4.2500000000   Simulation Time in Bond-Boost Steps=        3.2500000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.042294          A[EPSR_MAX]=      0.997871
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=    13 ) =========================

 stress matrix after NEB project (eV)
     -0.41933     -0.00000     -0.00000
     -0.00000     -0.12097     -0.00000
     -0.00000      0.00000     -0.12097
  FORCES: max atom, RMS     0.344277    0.344277
  FORCE total and by dimension    0.486881    0.344277
  Stress total and by dimension    0.452889    0.419332
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.758856  see above
  kinetic energy EKIN   =         0.004484
  kin. lattice  EKIN_LAT=         0.000000  (temperature   34.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754372 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0019: real time      0.0025
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0618: real time      0.0619
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      4.8224: real time      4.8258


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




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


    POTLOK:  cpu time      0.6939: real time      0.6940
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0883: real time      0.0883
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0297: real time      0.0297
    MIXING:  cpu time      0.0282: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time      0.9232: real time      0.9234

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1025865E-02  (-0.3606715E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0408289 magnetization 

 Broyden mixing:
  rms(total) = 0.28994E-02    rms(broyden)= 0.28968E-02
  rms(prec ) = 0.37954E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.82442901
  -Hartree energ DENC   =       -25.28524409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27578721
  PAW double counting   =        23.69135829      -23.74028633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.50222371
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75988174 eV

  energy without entropy =       -6.75988174  energy(sigma->0) =       -6.75988174


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




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


    POTLOK:  cpu time      0.6935: real time      0.6936
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0874: real time      0.0874
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0299: real time      0.0299
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.9224: real time      0.9225

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1301844E-04  (-0.1844014E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0408194 magnetization 

 Broyden mixing:
  rms(total) = 0.15987E-02    rms(broyden)= 0.15985E-02
  rms(prec ) = 0.20748E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2129
  2.2129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.82442901
  -Hartree energ DENC   =       -25.30053804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27795234
  PAW double counting   =        23.79296838      -23.84210822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.48887007
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75986872 eV

  energy without entropy =       -6.75986872  energy(sigma->0) =       -6.75986872


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




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


    POTLOK:  cpu time      0.6910: real time      0.6914
    SETDIJ:  cpu time      0.0833: real time      0.0833
     EDDAV:  cpu time      0.0851: real time      0.0851
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0308: real time      0.0308
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      0.9189: real time      0.9194

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.4736348E-05  (-0.1548519E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0408043 magnetization 

 Broyden mixing:
  rms(total) = 0.11868E-03    rms(broyden)= 0.11854E-03
  rms(prec ) = 0.16925E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7331
  1.3815  2.0847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.82442901
  -Hartree energ DENC   =       -25.31862801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28049850
  PAW double counting   =        23.91925738      -23.96865725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.47306151
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75986398 eV

  energy without entropy =       -6.75986398  energy(sigma->0) =       -6.75986398


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




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


    POTLOK:  cpu time      0.6908: real time      0.6909
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0841: real time      0.0841
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8584: real time      0.8585

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.4943544E-06  (-0.6389577E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0408043 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.82442901
  -Hartree energ DENC   =       -25.31817658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28041399
  PAW double counting   =        23.92169971      -23.97109707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.47343142
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75986448 eV

  energy without entropy =       -6.75986448  energy(sigma->0) =       -6.75986448


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4875       2 -41.4875
 
 
 
 E-fermi : -10.0072     XC(G=0):  -0.7407     alpha+bet : -0.1079

 val. band max:      -10.2367157112   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2965406692   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9401750420
 Fermi energy:       -10.0072176615

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2367      2.00000
      2      -0.2965      0.00000
      3       0.5688      0.00000
      4       1.3651      0.00000
      5       1.3651      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.035   0.000  -0.000  -0.008
 -4.035  -6.867   0.000  -0.000  -0.016
  0.000   0.000  -0.340   0.000  -0.000
 -0.000  -0.000   0.000  -0.340   0.000
 -0.008  -0.016  -0.000   0.000  -0.322
 total augmentation occupancy for first ion, spin component:           1
  3.115  -0.497  -0.000   0.000   0.370
 -0.497   0.079   0.000  -0.000  -0.059
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.370  -0.059  -0.000   0.000   0.044


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


    CHARGE:  cpu time      0.0295: real time      0.0295
    FORLOC:  cpu time      0.0297: real time      0.0297
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0490: real time      0.0491
    FORHAR:  cpu time      0.1355: real time      0.1357
    MIXING:  cpu time      0.0293: real time      0.0293
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.66762    -3.42160    -3.42160    -0.00000    -0.00000     0.00000
  Hartree     9.97055     7.67434     7.67434    -0.00000    -0.00000     0.00000
  E(xc)      -5.73078    -5.95191    -5.95191    -0.00000    -0.00000     0.00000
  Local     -27.80675   -14.10885   -14.10885     0.00000    -0.00000    -0.00000
  n-local    -6.27871    -5.35336    -5.35336    -0.00000    -0.00000    -0.00000
  augment     0.20042     0.26737     0.26737    -0.00000     0.00000    -0.00000
  Kinetic    13.62525    20.75372    20.75372     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.33336    -0.12125    -0.12125    -0.00000    -0.00000    -0.00000
  in kB      -1.04317    -0.37943    -0.37943    -0.00000    -0.00000    -0.00000
  external pressure =       -0.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.59 kB
  Total+kin.    -1.011      -0.379      -0.379      -0.000      -0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.203E+02 -.304E-10 0.252E-06   -.250E+02 0.375E-10 -.410E-06   0.494E+01 -.160E-10 0.812E-07   -.130E-03 -.108E-14 0.803E-11
   -.203E+02 0.304E-10 -.252E-06   0.250E+02 -.375E-10 0.410E-06   -.494E+01 0.105E-10 -.812E-07   0.130E-03 -.954E-15 -.803E-11
 -----------------------------------------------------------------------------------------------
   -.178E-13 0.289E-13 0.188E-13   0.000E+00 0.477E-17 -.418E-17   -.998E-11 -.558E-11 0.333E-11   0.607E-14 -.203E-14 -.681E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.62114      4.00000      4.00000         0.232208     -0.000000     -0.000000
      4.37886      4.00000      4.00000        -0.232208      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75986448 eV

  energy  without entropy=       -6.75986448  energy(sigma->0) =       -6.75986448
 d Force = 0.1007817E-02[ 0.812E-03, 0.120E-02]  d Energy = 0.1008229E-02-0.412E-06
 d Force =-0.8697098E-01[-0.874E-01,-0.866E-01]  d Ewald  =-0.8697005E-01-0.925E-06
 


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


    POTLOK:  cpu time      0.7705: real time      0.7705


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


Simulation Time=        4.5000000000   Physical Time=        4.5000000000   Simulation Time in Bond-Boost Steps=        3.5000000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.032914          A[EPSR_MAX]=      0.998711
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=    14 ) =========================

 stress matrix after NEB project (eV)
     -0.33336     -0.00000     -0.00000
     -0.00000     -0.12125      0.00000
     -0.00000     -0.00000     -0.12125
  FORCES: max atom, RMS     0.232208    0.232208
  FORCE total and by dimension    0.328392    0.232208
  Stress total and by dimension    0.374877    0.333361
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.759864  see above
  kinetic energy EKIN   =         0.005482
  kin. lattice  EKIN_LAT=         0.000000  (temperature   42.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754382 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0019: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0620: real time      0.0621
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      4.8199: real time      4.8223


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




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


    POTLOK:  cpu time      0.6892: real time      0.6893
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0868: real time      0.0868
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0299: real time      0.0299
    MIXING:  cpu time      0.0281: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      0.9171: real time      0.9172

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.6645110E-03  (-0.4227487E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0410282 magnetization 

 Broyden mixing:
  rms(total) = 0.31591E-02    rms(broyden)= 0.31562E-02
  rms(prec ) = 0.41327E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.91927651
  -Hartree energ DENC   =       -25.35019010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28437133
  PAW double counting   =        23.92990386      -23.97930924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.54087875
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76052849 eV

  energy without entropy =       -6.76052849  energy(sigma->0) =       -6.76052849


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




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


    POTLOK:  cpu time      0.6889: real time      0.6891
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0865: real time      0.0865
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0299: real time      0.0299
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.9170: real time      0.9171

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1539912E-04  (-0.2173542E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0410177 magnetization 

 Broyden mixing:
  rms(total) = 0.17405E-02    rms(broyden)= 0.17403E-02
  rms(prec ) = 0.22576E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2108
  2.2108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.91927651
  -Hartree energ DENC   =       -25.36686191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28673073
  PAW double counting   =        24.04083511      -24.09047340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.52631802
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76051309 eV

  energy without entropy =       -6.76051309  energy(sigma->0) =       -6.76051309


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




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


    POTLOK:  cpu time      0.6876: real time      0.6877
    SETDIJ:  cpu time      0.0833: real time      0.0833
     EDDAV:  cpu time      0.0865: real time      0.0865
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0319: real time      0.0319
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      0.9181: real time      0.9182

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.5574517E-05  (-0.1834447E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0410012 magnetization 

 Broyden mixing:
  rms(total) = 0.12868E-03    rms(broyden)= 0.12852E-03
  rms(prec ) = 0.18390E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7369
  1.3938  2.0799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.91927651
  -Hartree energ DENC   =       -25.38655854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28950175
  PAW double counting   =        24.17861989      -24.22854385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.50910116
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76050752 eV

  energy without entropy =       -6.76050752  energy(sigma->0) =       -6.76050752


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




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


    POTLOK:  cpu time      0.6955: real time      0.6957
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0874: real time      0.0874
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8662: real time      0.8663

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.5933650E-06  (-0.7484264E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0410012 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.91927651
  -Hartree energ DENC   =       -25.38606549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28940920
  PAW double counting   =        24.18133085      -24.23125217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.50950491
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76050811 eV

  energy without entropy =       -6.76050811  energy(sigma->0) =       -6.76050811


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5100       2 -41.5100
 
 
 
 E-fermi : -10.0249     XC(G=0):  -0.7410     alpha+bet : -0.1079

 val. band max:      -10.2547524543   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2977291616   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9570232927
 Fermi energy:       -10.0248673955

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2548      2.00000
      2      -0.2977      0.00000
      3       0.5832      0.00000
      4       1.3666      0.00000
      5       1.3666      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.341  -4.035   0.000  -0.000  -0.008
 -4.035  -6.868   0.000  -0.000  -0.017
  0.000   0.000  -0.340  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.340   0.000
 -0.008  -0.017  -0.000   0.000  -0.321
 total augmentation occupancy for first ion, spin component:           1
  3.124  -0.498  -0.000   0.000   0.374
 -0.498   0.079   0.000  -0.000  -0.060
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.374  -0.060  -0.000   0.000   0.045


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


    CHARGE:  cpu time      0.0308: real time      0.0308
    FORLOC:  cpu time      0.0298: real time      0.0298
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0490: real time      0.0490
    FORHAR:  cpu time      0.1303: real time      0.1303
    MIXING:  cpu time      0.0292: real time      0.0292
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.76214    -3.42143    -3.42143    -0.00000    -0.00000     0.00000
  Hartree     9.98581     7.70071     7.70071    -0.00000    -0.00000     0.00000
  E(xc)      -5.74133    -5.96212    -5.96212    -0.00000    -0.00000     0.00000
  Local     -27.83697   -14.15563   -14.15563     0.00000     0.00000    -0.00000
  n-local    -6.31380    -5.37584    -5.37584    -0.00000    -0.00000    -0.00000
  augment     0.20023     0.26887     0.26887     0.00000     0.00000    -0.00000
  Kinetic    13.68575    20.80485    20.80485     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.23914    -0.12156    -0.12156    -0.00000    -0.00000    -0.00000
  in kB      -0.74834    -0.38040    -0.38040    -0.00000    -0.00000    -0.00000
  external pressure =       -0.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.49 kB
  Total+kin.    -0.711      -0.380      -0.380      -0.000      -0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.204E+02 -.322E-10 0.319E-06   -.252E+02 0.419E-10 -.476E-06   0.500E+01 -.764E-11 0.943E-07   -.143E-03 0.215E-14 0.810E-11
   -.204E+02 0.322E-10 -.319E-06   0.252E+02 -.419E-10 0.476E-06   -.500E+01 0.429E-11 -.943E-07   0.143E-03 0.223E-14 -.809E-11
 -----------------------------------------------------------------------------------------------
   -.178E-13 0.581E-15 -.221E-12   0.000E+00 0.474E-17 -.418E-17   -.331E-11 -.335E-11 -.202E-11   0.443E-14 0.438E-14 0.585E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.62303      4.00000      4.00000         0.108276      0.000000     -0.000000
      4.37697      4.00000      4.00000        -0.108276     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76050811 eV

  energy  without entropy=       -6.76050811  energy(sigma->0) =       -6.76050811
 d Force = 0.6429150E-03[ 0.409E-03, 0.877E-03]  d Energy = 0.6436364E-03-0.721E-06
 d Force =-0.9484869E-01[-0.953E-01,-0.944E-01]  d Ewald  =-0.9484750E-01-0.119E-05
 


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


    POTLOK:  cpu time      0.7689: real time      0.7689


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


Simulation Time=        4.7500000000   Physical Time=        4.7500000000   Simulation Time in Bond-Boost Steps=        3.7500000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.022782          A[EPSR_MAX]=      0.999382
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=    15 ) =========================

 stress matrix after NEB project (eV)
     -0.23914     -0.00000     -0.00000
     -0.00000     -0.12156     -0.00000
     -0.00000     -0.00000     -0.12156
  FORCES: max atom, RMS     0.108276    0.108276
  FORCE total and by dimension    0.153125    0.108276
  Stress total and by dimension    0.294524    0.239144
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.760508  see above
  kinetic energy EKIN   =         0.006119
  kin. lattice  EKIN_LAT=         0.000000  (temperature   47.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754389 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0019: real time      0.0025
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0618: real time      0.0618
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time      4.8094: real time      4.8112


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




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


    POTLOK:  cpu time      0.6971: real time      0.6972
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0864: real time      0.0864
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0301: real time      0.0301
    MIXING:  cpu time      0.0278: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      0.9245: real time      0.9246

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1899122E-03  (-0.4547490E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0412363 magnetization 

 Broyden mixing:
  rms(total) = 0.32988E-02    rms(broyden)= 0.32957E-02
  rms(prec ) = 0.43124E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.01841457
  -Hartree energ DENC   =       -25.41923197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29351131
  PAW double counting   =        24.19032280      -24.24025313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.57975890
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76069743 eV

  energy without entropy =       -6.76069743  energy(sigma->0) =       -6.76069743


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




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


    POTLOK:  cpu time      0.7012: real time      0.7013
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0866: real time      0.0866
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0299: real time      0.0299
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.9293: real time      0.9294

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1679655E-04  (-0.2352735E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0412252 magnetization 

 Broyden mixing:
  rms(total) = 0.18158E-02    rms(broyden)= 0.18156E-02
  rms(prec ) = 0.23539E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2086
  2.2086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.01841457
  -Hartree energ DENC   =       -25.43664900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29597532
  PAW double counting   =        24.30640455      -24.35658053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.56454344
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76068064 eV

  energy without entropy =       -6.76068064  energy(sigma->0) =       -6.76068064


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




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


    POTLOK:  cpu time      0.7032: real time      0.7033
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0875: real time      0.0876
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0323: real time      0.0323
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.9348: real time      0.9349

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.5976179E-05  (-0.1994048E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0412079 magnetization 

 Broyden mixing:
  rms(total) = 0.13369E-03    rms(broyden)= 0.13351E-03
  rms(prec ) = 0.19140E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7409
  1.4066  2.0752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.01841457
  -Hartree energ DENC   =       -25.45719511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29886443
  PAW double counting   =        24.45045272      -24.50092958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.54657958
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76067466 eV

  energy without entropy =       -6.76067466  energy(sigma->0) =       -6.76067466


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




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


    POTLOK:  cpu time      0.6843: real time      0.6844
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0888: real time      0.0888
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8566: real time      0.8567

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.6614821E-06  (-0.8061352E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0412079 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         9.01841457
  -Hartree energ DENC   =       -25.45668233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29876779
  PAW double counting   =        24.45336320      -24.50383745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.54699898
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76067532 eV

  energy without entropy =       -6.76067532  energy(sigma->0) =       -6.76067532


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5340       2 -41.5340
 
 
 
 E-fermi : -10.0432     XC(G=0):  -0.7405     alpha+bet : -0.1079

 val. band max:      -10.2734994909   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2981904567   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9753090342
 Fermi energy:       -10.0432052731

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2735      2.00000
      2      -0.2982      0.00000
      3       0.5980      0.00000
      4       1.3685      0.00000
      5       1.3685      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.342  -4.035   0.000  -0.000  -0.008
 -4.035  -6.868   0.000  -0.000  -0.017
  0.000   0.000  -0.339  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.339   0.000
 -0.008  -0.017  -0.000   0.000  -0.321
 total augmentation occupancy for first ion, spin component:           1
  3.132  -0.497  -0.000   0.000   0.379
 -0.497   0.079   0.000  -0.000  -0.060
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000
  0.379  -0.060  -0.000   0.000   0.046


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


    CHARGE:  cpu time      0.0307: real time      0.0307
    FORLOC:  cpu time      0.0301: real time      0.0301
    FORNL :  cpu time      0.0027: real time      0.0027
    STRESS:  cpu time      0.0488: real time      0.0488
    FORHAR:  cpu time      0.1333: real time      0.1333
    MIXING:  cpu time      0.0292: real time      0.0292
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.01903     0.01903     0.01903
  Ewald      15.86094    -3.42126    -3.42126    -0.00000    -0.00000     0.00000
  Hartree    10.00169     7.72811     7.72811    -0.00000    -0.00000     0.00000
  E(xc)      -5.75231    -5.97275    -5.97275    -0.00000    -0.00000     0.00000
  Local     -27.86805   -14.20425   -14.20425     0.00000     0.00000    -0.00000
  n-local    -6.35049    -5.39931    -5.39931    -0.00000    -0.00000    -0.00000
  augment     0.20002     0.27044     0.27044     0.00000    -0.00000    -0.00000
  Kinetic    13.74901    20.85810    20.85810     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14015    -0.12189    -0.12189     0.00000    -0.00000    -0.00000
  in kB      -0.43856    -0.38144    -0.38144     0.00000    -0.00000    -0.00000
  external pressure =       -0.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.39 kB
  Total+kin.    -0.399      -0.381      -0.381       0.000      -0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.204E+02 -.343E-10 0.391E-06   -.255E+02 0.425E-10 -.547E-06   0.505E+01 -.814E-11 0.108E-06   -.150E-03 0.493E-15 0.809E-11
   -.204E+02 0.343E-10 -.391E-06   0.255E+02 -.425E-10 0.547E-06   -.505E+01 0.816E-11 -.108E-06   0.150E-03 0.295E-15 -.812E-11
 -----------------------------------------------------------------------------------------------
   -.355E-14 -.129E-13 0.288E-13   0.000E+00 0.476E-17 -.417E-17   -.776E-11 0.190E-13 -.887E-11   -.115E-14 0.788E-15 -.247E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.62499      4.00000      4.00000        -0.023187      0.000000     -0.000000
      4.37501      4.00000      4.00000         0.023187     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76067532 eV

  energy  without entropy=       -6.76067532  energy(sigma->0) =       -6.76067532
 d Force = 0.1662227E-03[-0.906E-04, 0.423E-03]  d Energy = 0.1672076E-03-0.985E-06
 d Force =-0.9913940E-01[-0.997E-01,-0.986E-01]  d Ewald  =-0.9913806E-01-0.134E-05
 


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


    POTLOK:  cpu time      0.7579: real time      0.7579


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


Simulation Time=        5.0000000000   Physical Time=        5.0000000000   Simulation Time in Bond-Boost Steps=        4.0000000000

Bond will be boosted in this Step.
EPSR_MAX/QRR=  0.012299          A[EPSR_MAX]=      0.999820
SUM_V=  0.000000          BOOST_FACT=  0.000000          Temperture=300.000000
Delta_F(  0  )=  0.00000000(EPSR_MAX)-------ATOMR1=   8          ATOMR2=   0

===================== End of Bond-Boost Session( NSTEP=    16 ) =========================

 stress matrix after NEB project (eV)
     -0.14015     -0.00000     -0.00000
      0.00000     -0.12189     -0.00000
     -0.00000     -0.00000     -0.12189
  FORCES: max atom, RMS     0.023187    0.023187
  FORCE total and by dimension    0.032792    0.023187
  Stress total and by dimension    0.222167    0.140150
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.760675  see above
  kinetic energy EKIN   =         0.006283
  kin. lattice  EKIN_LAT=         0.000000  (temperature   48.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754392 eV

  maximum distance moved by ions :      0.24E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :    27.926
 mean temperature <T/S>/<1/S>  :    27.926

 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0716: real time      0.0730
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0012: real time      0.0012
    POTLOK:  cpu time      0.7401: real time      0.7401
    EDDIAG:  cpu time      0.0251: real time      0.0251
     LOOP+:  cpu time      5.6013: real time      5.6039
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   144135. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        670. kBytes
   fftplans                                :      43668. kBytes
   grid                                    :      67557. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :       2238. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       97.543
                            User time (sec):       91.415
                          System time (sec):        6.128
                         Elapsed time (sec):       98.071
  
                   Maximum memory used (kb):      368444.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2262673
                          Major page faults:           81
                 Voluntary context switches:         1246
