 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 = 0.02
   LBBM = .FALSE.
   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               0.020000
 Bond-Boost:  Reguler MD Steps      4
 


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


 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      0.0010: real time      0.0010


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




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


    POTLOK:  cpu time      0.7362: real time      0.7365
    SETDIJ:  cpu time      0.0834: real time      0.0837
     EDDAV:  cpu time      0.1017: real time      0.1021
       DOS:  cpu time      0.0002: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.9218: real time      0.9229

 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      0.0913: real time      0.0915
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0914: real time      0.0916

 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      0.1194
       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      0.0907: real time      0.0908
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0908: real time      0.0908

 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      0.0888: real time      0.0889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0362: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time      0.1627: real time      0.1628

 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      0.7002: real time      0.7003
    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
    CHARGE:  cpu time      0.0308: real time      0.0308
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      0.9310: real time      0.9311

 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      0.6910: real time      0.6911
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0878: real time      0.0878
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0309: real time      0.0309
    MIXING:  cpu time      0.0295: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time      0.9225: real time      0.9226

 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      0.6881: real time      0.6882
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0873: real time      0.0873
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0309: real time      0.0309
    MIXING:  cpu time      0.0291: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time      0.9187: real time      0.9188

 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      0.6872: real time      0.6873
    SETDIJ:  cpu time      0.0833: real time      0.0833
     EDDAV:  cpu time      0.0869: real time      0.0869
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0308: real time      0.0308
    MIXING:  cpu time      0.0293: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time      0.9175: real time      0.9176

 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      0.6874: real time      0.6875
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0868: real time      0.0868
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0308: real time      0.0308
    MIXING:  cpu time      0.0296: real time      0.0296
    --------------------------------------------
      LOOP:  cpu time      0.9179: real time      0.9180

 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      0.6952: real time      0.6953
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.1166: real time      0.1166
       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      0.9553: real time      0.9555

 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      0.6928: real time      0.6929
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0864: real time      0.0864
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0308: real time      0.0308
    MIXING:  cpu time      0.0303: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time      0.9234: real time      0.9235

 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      0.6902: real time      0.6903
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0854: real time      0.0855
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0310: real time      0.0310
    MIXING:  cpu time      0.0306: real time      0.0306
    --------------------------------------------
      LOOP:  cpu time      0.9205: real time      0.9206

 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      0.6916: real time      0.6919
    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      0.0307: real time      0.0307
    MIXING:  cpu time      0.0310: real time      0.0310
    --------------------------------------------
      LOOP:  cpu time      0.9217: real time      0.9220

 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      0.6903: real time      0.6904
    SETDIJ:  cpu time      0.0832: real time      0.0835
     EDDAV:  cpu time      0.0846: real time      0.0846
       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      0.9198: real time      0.9202

 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      0.6894: real time      0.6895
    SETDIJ:  cpu time      0.0834: real time      0.0836
     EDDAV:  cpu time      0.0851: real time      0.0851
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8582: real time      0.8585

 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      0.0303: real time      0.0303
    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      0.1329: real time      0.1331
    MIXING:  cpu time      0.0317: real time      0.0317
    OFIELD:  cpu time      0.0000: 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      0.7592: real time      0.7593


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



===================== 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      0.0004: real time      0.0008

  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      0.0598: real time      0.0599
    FEWALD:  cpu time      0.0010: real time      0.0010
    ORTHCH:  cpu time      0.0012: real time      0.0012
     LOOP+:  cpu time     12.6777: real time     12.6833


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




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


    POTLOK:  cpu time      0.6791: real time      0.6791
    SETDIJ:  cpu time      0.0831: real time      0.0836
     EDDAV:  cpu time      0.0854: real time      0.0854
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0296: real time      0.0296
    MIXING:  cpu time      0.0279: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time      0.9052: real time      0.9058

 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      0.6895: real time      0.6895
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0863: real time      0.0865
       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      0.9171: real time      0.9173

 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      0.6886: real time      0.6887
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0868: real time      0.0868
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0297: real time      0.0297
    MIXING:  cpu time      0.0284: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.9167: real time      0.9170

 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      0.6881: real time      0.6882
    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      0.8584: real time      0.8585

 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      0.0291: real time      0.0291
    FORLOC:  cpu time      0.0296: real time      0.0296
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0482: real time      0.0482
    FORHAR:  cpu time      0.1309: real time      0.1309
    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      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      0.7550: real time      0.7550


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



===================== 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      0.0029
 Prediction of Wavefunctions ALPHA= 1.088 BETA= 0.000
    WAVPRE:  cpu time      0.0625: real time      0.0629
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      4.7732: real time      4.7769


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




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


    POTLOK:  cpu time      0.6723: real time      0.6724
    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
    CHARGE:  cpu time      0.0287: real time      0.0287
    MIXING:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      0.8994: real time      0.8995

 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      0.6804: real time      0.6806
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0878: real time      0.0878
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8517: real time      0.8519

 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      0.0289: real time      0.0289
    FORLOC:  cpu time      0.0294: real time      0.0294
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0482: real time      0.0485
    FORHAR:  cpu time      0.1347: real time      0.1347
    MIXING:  cpu time      0.0282: real time      0.0282
    OFIELD:  cpu time      0.0000: 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      0.7618: real time      0.7618


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



===================== 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      0.0001: real time      0.0001

  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      0.0620: real time      0.0620
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      2.9359: real time      2.9379


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




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


    POTLOK:  cpu time      0.6683: real time      0.6690
    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      0.0300: real time      0.0300
    MIXING:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      0.8979: real time      0.8986

 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      0.6752: real time      0.6753
    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      0.0300: real time      0.0300
    MIXING:  cpu time      0.0281: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      0.9042: real time      0.9043

 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      0.6756: real time      0.6757
    SETDIJ:  cpu time      0.0834: real time      0.0834
     EDDAV:  cpu time      0.0882: real time      0.0882
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0298: real time      0.0298
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.9056: real time      0.9058

 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      0.6761: real time      0.6762
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0877: real time      0.0877
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8474: real time      0.8475

 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      0.0297: real time      0.0297
    FORLOC:  cpu time      0.0296: real time      0.0296
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0482: real time      0.0482
    FORHAR:  cpu time      0.1398: real time      0.1398
    MIXING:  cpu time      0.0284: real time      0.0284
    OFIELD:  cpu time      0.0000: 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      0.7459: real time      0.7459


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



===================== 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      0.0025
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0618: real time      0.0620
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      4.7302: real time      4.7326


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




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


    POTLOK:  cpu time      0.6707: real time      0.6708
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0881: real time      0.0881
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0299: real time      0.0299
    MIXING:  cpu time      0.0277: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time      0.8996: real time      0.8997

 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      0.6687: real time      0.6688
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0877: real time      0.0877
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0307: real time      0.0307
    MIXING:  cpu time      0.0283: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time      0.8987: real time      0.8988

 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      0.6683: real time      0.6684
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0877: real time      0.0877
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0308: real time      0.0308
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.8986: real time      0.8987

 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      0.6709: real time      0.6712
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0877: real time      0.0877
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8420: real time      0.8423

 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      0.0304: real time      0.0304
    FORLOC:  cpu time      0.0296: real time      0.0296
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0481: real time      0.0481
    FORHAR:  cpu time      0.1384: real time      0.1384
    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      15.73539    -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      0.7470: real time      0.7470


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


Simulation Time=        1.2500000000   Physical Time=        1.5406307838   Simulation Time in Bond-Boost Steps=        0.2500000000

===================== 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     0.137519    0.137519
  FORCE total and by dimension    0.194482    0.137519
  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   =         0.005997
  kin. lattice  EKIN_LAT=         0.000000  (temperature   46.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754376 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0019: real time      0.0025
 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      0.0011: real time      0.0011
     LOOP+:  cpu time      4.7147: real time      4.7167


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




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


    POTLOK:  cpu time      0.6764: real time      0.6765
    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
    CHARGE:  cpu time      0.0310: real time      0.0310
    MIXING:  cpu time      0.0278: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      0.9053: real time      0.9054

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.7396807E-03  (-0.4102042E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0407240 magnetization 

 Broyden mixing:
  rms(total) = 0.31113E-02    rms(broyden)= 0.31085E-02
  rms(prec ) = 0.40726E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.79924829
  -Hartree energ DENC   =       -25.33723860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28314179
  PAW double counting   =        24.11323253      -24.16300980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.43130527
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75963316 eV

  energy without entropy =       -6.75963316  energy(sigma->0) =       -6.75963316


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




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


    POTLOK:  cpu time      0.6746: real time      0.6749
    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
    CHARGE:  cpu time      0.0319: real time      0.0319
    MIXING:  cpu time      0.0281: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      0.9045: real time      0.9048

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1639286E-04  (-0.2122528E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0407355 magnetization 

 Broyden mixing:
  rms(total) = 0.17031E-02    rms(broyden)= 0.17029E-02
  rms(prec ) = 0.22096E-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  =         8.79924829
  -Hartree energ DENC   =       -25.32079782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28081511
  PAW double counting   =        24.00427446      -24.05382243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.44563228
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75961677 eV

  energy without entropy =       -6.75961677  energy(sigma->0) =       -6.75961677


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




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


    POTLOK:  cpu time      0.6787: real time      0.6788
    SETDIJ:  cpu time      0.0831: real time      0.0832
     EDDAV:  cpu time      0.0854: real time      0.0854
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0311: real time      0.0311
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      0.9070: real time      0.9072

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.4367392E-05  (-0.1711319E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0407514 magnetization 

 Broyden mixing:
  rms(total) = 0.12440E-03    rms(broyden)= 0.12425E-03
  rms(prec ) = 0.17793E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7936
  1.5115  2.0758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.79924829
  -Hartree energ DENC   =       -25.30171382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27813132
  PAW double counting   =        23.87052047      -23.91979263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.46230392
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75961240 eV

  energy without entropy =       -6.75961240  energy(sigma->0) =       -6.75961240


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




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


    POTLOK:  cpu time      0.6784: real time      0.6785
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0852: real time      0.0854
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8471: real time      0.8474

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.8896413E-06  (-0.7005870E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0407514 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.79924829
  -Hartree energ DENC   =       -25.30193983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27818674
  PAW double counting   =        23.86580374      -23.91507474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.46213539
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75961329 eV

  energy without entropy =       -6.75961329  energy(sigma->0) =       -6.75961329


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4804       2 -41.4804
 
 
 
 E-fermi : -10.0012     XC(G=0):  -0.6775     alpha+bet : -0.1079

 val. band max:      -10.2310676965   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2403201170   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9907475795
 Fermi energy:       -10.0012129446

 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      0.0315: real time      0.0315
    FORLOC:  cpu time      0.0295: real time      0.0295
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0482: real time      0.0482
    FORHAR:  cpu time      0.1389: real time      0.1389
    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      15.64252    -3.42164    -3.42164    -0.00000    -0.00000     0.00000
  Hartree     9.96646     7.66719     7.66719    -0.00000    -0.00000     0.00000
  E(xc)      -5.72810    -5.94940    -5.94940    -0.00000    -0.00000     0.00000
  Local     -27.79859   -14.09626   -14.09626     0.00000     0.00000    -0.00000
  n-local    -6.26934    -5.34733    -5.34733    -0.00000    -0.00000    -0.00000
  augment     0.20047     0.26698     0.26698     0.00000     0.00000    -0.00000
  Kinetic    13.60868    20.73997    20.73997     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.35886    -0.12146    -0.12146    -0.00000    -0.00000    -0.00000
  in kB      -1.12297    -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 -.938E-11 -.744E-07   -.249E+02 0.112E-10 -.124E-07   0.493E+01 -.572E-11 0.245E-08   0.126E-03 0.186E-11 0.167E-11
   -.203E+02 0.798E-11 0.744E-07   0.249E+02 -.112E-10 0.124E-07   -.493E+01 -.167E-11 -.246E-08   -.126E-03 0.186E-11 -.681E-12
 -----------------------------------------------------------------------------------------------
   0.209E-11 -.140E-11 -.466E-12   0.000E+00 0.476E-17 -.417E-17   0.986E-13 -.739E-11 -.240E-11   -.216E-11 0.371E-11 0.987E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.62064      4.00000      4.00000         0.264820     -0.000000     -0.000000
      4.37936      4.00000      4.00000        -0.264820     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75961329 eV

  energy  without entropy=       -6.75961329  energy(sigma->0) =       -6.75961329
 d Force =-0.7596645E-03[-0.985E-03,-0.534E-03]  d Energy =-0.7605156E-03 0.851E-06
 d Force = 0.9318680E-01[ 0.927E-01, 0.936E-01]  d Ewald  = 0.9318567E-01 0.113E-05
 


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


    POTLOK:  cpu time      0.7539: real time      0.7541


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


Simulation Time=        1.5000000000   Physical Time=        2.0807032494   Simulation Time in Bond-Boost Steps=        0.5000000000

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

 stress matrix after NEB project (eV)
     -0.35886     -0.00000     -0.00000
     -0.00000     -0.12146     -0.00000
     -0.00000     -0.00000     -0.12146
  FORCES: max atom, RMS     0.256460    0.256460
  FORCE total and by dimension    0.362689    0.256460
  Stress total and by dimension    0.397853    0.358861
           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  =        -6.759613  see above
  kinetic energy EKIN   =         0.005272
  kin. lattice  EKIN_LAT=         0.000000  (temperature   40.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754342 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      0.0612: real time      0.0614
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      4.7476: real time      4.7500


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




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


    POTLOK:  cpu time      0.6768: real time      0.6769
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0852: real time      0.0854
       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      0.9037: real time      0.9040

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1071881E-02  (-0.3432017E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0405520 magnetization 

 Broyden mixing:
  rms(total) = 0.28274E-02    rms(broyden)= 0.28249E-02
  rms(prec ) = 0.37035E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.71461358
  -Hartree energ DENC   =       -25.27293468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27460814
  PAW double counting   =        23.85772221      -23.90698535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.40186231
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75854052 eV

  energy without entropy =       -6.75854052  energy(sigma->0) =       -6.75854052


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




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


    POTLOK:  cpu time      0.6807: real time      0.6808
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0854: real time      0.0854
       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      0.0282
    --------------------------------------------
      LOOP:  cpu time      0.9074: real time      0.9076

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1363102E-04  (-0.1761665E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0405623 magnetization 

 Broyden mixing:
  rms(total) = 0.15494E-02    rms(broyden)= 0.15493E-02
  rms(prec ) = 0.20118E-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  =         8.71461358
  -Hartree energ DENC   =       -25.25799494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27249350
  PAW double counting   =        23.75896318      -23.80801993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.41488018
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75852689 eV

  energy without entropy =       -6.75852689  energy(sigma->0) =       -6.75852689


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




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


    POTLOK:  cpu time      0.6797: real time      0.6798
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0856: real time      0.0856
       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      0.9071: real time      0.9072

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.3569547E-05  (-0.1421265E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0405766 magnetization 

 Broyden mixing:
  rms(total) = 0.11345E-03    rms(broyden)= 0.11331E-03
  rms(prec ) = 0.16303E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7891
  1.5002  2.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.71461358
  -Hartree energ DENC   =       -25.24060206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27004693
  PAW double counting   =        23.63752527      -23.68633319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.43007173
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75852332 eV

  energy without entropy =       -6.75852332  energy(sigma->0) =       -6.75852332


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




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


    POTLOK:  cpu time      0.6761: real time      0.6762
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0855: real time      0.0855
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8450: real time      0.8451

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.7635047E-06  (-0.5793073E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0405766 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.71461358
  -Hartree energ DENC   =       -25.24081945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27009892
  PAW double counting   =        23.63342513      -23.68223238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.42990776
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75852409 eV

  energy without entropy =       -6.75852409  energy(sigma->0) =       -6.75852409


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4609       2 -41.4609
 
 
 
 E-fermi :  -9.9855     XC(G=0):  -0.6803     alpha+bet : -0.1079

 val. band max:      -10.2149538828   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2420908510   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9728630318
 Fermi energy:        -9.9854733674

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2150      2.00000
      2      -0.2421      0.00000
      3       0.5585      0.00000
      4       1.3860      0.00000
      5       1.3860      0.00000


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


 soft charge-density along one line, spin component           1
         0         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      0.0294: real time      0.0294
    FORLOC:  cpu time      0.0295: real time      0.0295
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0482: real time      0.0482
    FORHAR:  cpu time      0.1393: real time      0.1396
    MIXING:  cpu time      0.0284: real time      0.0284
    OFIELD:  cpu time      0.0000: 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      15.55819    -3.42179    -3.42179    -0.00000     0.00000     0.00000
  Hartree     9.95277     7.64352     7.64352    -0.00000    -0.00000     0.00000
  E(xc)      -5.71863    -5.94023    -5.94023    -0.00000    -0.00000     0.00000
  Local     -27.77110   -14.05425   -14.05425     0.00000    -0.00000    -0.00000
  n-local    -6.23804    -5.32727    -5.32727    -0.00000    -0.00000    -0.00000
  augment     0.20065     0.26566     0.26566     0.00000     0.00000    -0.00000
  Kinetic    13.55478    20.69416    20.69416     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.44236    -0.12116    -0.12116     0.00000    -0.00000    -0.00000
  in kB      -1.38424    -0.37914    -0.37914     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.    -1.354      -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 -.781E-07   -.247E+02 0.111E-10 -.220E-07   0.488E+01 -.805E-11 0.434E-08   0.117E-03 0.491E-12 0.189E-11
   -.202E+02 0.103E-10 0.781E-07   0.247E+02 -.111E-10 0.220E-07   -.488E+01 0.100E-12 -.435E-08   -.117E-03 0.492E-12 -.165E-11
 -----------------------------------------------------------------------------------------------
   0.924E-12 -.453E-12 -.116E-12   0.000E+00 0.474E-17 -.418E-17   0.120E-11 -.795E-11 -.100E-10   -.901E-12 0.983E-12 0.245E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61893      4.00000      4.00000         0.373474     -0.000000     -0.000000
      4.38107      4.00000      4.00000        -0.373474     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75852409 eV

  energy  without entropy=       -6.75852409  energy(sigma->0) =       -6.75852409
 d Force =-0.1088690E-02[-0.127E-02,-0.903E-03]  d Energy =-0.1089207E-02 0.517E-06
 d Force = 0.8463557E-01[ 0.843E-01, 0.850E-01]  d Ewald  = 0.8463472E-01 0.855E-06
 


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


    POTLOK:  cpu time      0.7567: real time      0.7567


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


Simulation Time=        1.7500000000   Physical Time=        2.6201051904   Simulation Time in Bond-Boost Steps=        0.7500000000

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

 stress matrix after NEB project (eV)
     -0.44236      0.00000     -0.00000
      0.00000     -0.12116     -0.00000
     -0.00000     -0.00000     -0.12116
  FORCES: max atom, RMS     0.362975    0.362975
  FORCE total and by dimension    0.513324    0.362975
  Stress total and by dimension    0.474382    0.442356
           RANDOM_SEED =             12345                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.758524  see above
  kinetic energy EKIN   =         0.004225
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754299 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0019: real time      0.0025
 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      0.0011: real time      0.0011
     LOOP+:  cpu time      4.7472: real time      4.7497


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




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


    POTLOK:  cpu time      0.6787: real time      0.6788
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0860: real time      0.0860
       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      0.9056: real time      0.9057

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1235555E-02  (-0.2596481E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404051 magnetization 

 Broyden mixing:
  rms(total) = 0.24447E-02    rms(broyden)= 0.24425E-02
  rms(prec ) = 0.32042E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.64145932
  -Hartree energ DENC   =       -25.21551897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26698034
  PAW double counting   =        23.62604247      -23.67484264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.37770617
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75728777 eV

  energy without entropy =       -6.75728777  energy(sigma->0) =       -6.75728777


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




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


    POTLOK:  cpu time      0.6814: real time      0.6815
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0863: real time      0.0863
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0296: real time      0.0296
    MIXING:  cpu time      0.0283: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time      0.9085: real time      0.9087

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1032824E-04  (-0.1323544E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404138 magnetization 

 Broyden mixing:
  rms(total) = 0.13413E-02    rms(broyden)= 0.13412E-02
  rms(prec ) = 0.17428E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1989
  2.1989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.64145932
  -Hartree energ DENC   =       -25.20260003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26515150
  PAW double counting   =        23.54085490      -23.58947814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.38896286
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75727744 eV

  energy without entropy =       -6.75727744  energy(sigma->0) =       -6.75727744


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




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


    POTLOK:  cpu time      0.6802: real time      0.6802
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0853: real time      0.0853
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0297: real time      0.0297
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      0.9065: real time      0.9066

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2581673E-05  (-0.1069471E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404262 magnetization 

 Broyden mixing:
  rms(total) = 0.98430E-04    rms(broyden)= 0.98311E-04
  rms(prec ) = 0.14228E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7826
  1.4846  2.0805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.64145932
  -Hartree energ DENC   =       -25.18751094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26302858
  PAW double counting   =        23.43591838      -23.48432777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.40214031
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75727486 eV

  energy without entropy =       -6.75727486  energy(sigma->0) =       -6.75727486


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




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


    POTLOK:  cpu time      0.6797: real time      0.6798
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0852: real time      0.0852
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8481: real time      0.8482

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.6074082E-06  (-0.4332826E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.64145932
  -Hartree energ DENC   =       -25.18771339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26307554
  PAW double counting   =        23.43257233      -23.48098153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.40198563
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75727547 eV

  energy without entropy =       -6.75727547  energy(sigma->0) =       -6.75727547


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4442       2 -41.4442
 
 
 
 E-fermi :  -9.9718     XC(G=0):  -0.6836     alpha+bet : -0.1079

 val. band max:      -10.2009928151   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2444382237   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9565545914
 Fermi energy:        -9.9718450780

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2010      2.00000
      2      -0.2444      0.00000
      3       0.5463      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      0.0296: real time      0.0296
    FORLOC:  cpu time      0.0292: real time      0.0292
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0482: real time      0.0482
    FORHAR:  cpu time      0.1380: real time      0.1380
    MIXING:  cpu time      0.0286: 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      15.48529    -3.42192    -3.42192    -0.00000    -0.00000     0.00000
  Hartree     9.94089     7.62297     7.62297    -0.00000    -0.00000     0.00000
  E(xc)      -5.71040    -5.93226    -5.93226    -0.00000    -0.00000     0.00000
  Local     -27.74703   -14.01777   -14.01777     0.00000     0.00000    -0.00000
  n-local    -6.21101    -5.30993    -5.30993    -0.00000    -0.00000    -0.00000
  augment     0.20080     0.26453     0.26453    -0.00000    -0.00000    -0.00000
  Kinetic    13.50824    20.65446    20.65446     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.51420    -0.12089    -0.12089    -0.00000    -0.00000    -0.00000
  in kB      -1.60905    -0.37831    -0.37831    -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.    -1.586      -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 -.757E-07   -.245E+02 0.146E-10 -.351E-07   0.484E+01 0.533E-12 0.694E-08   0.103E-03 0.588E-13 0.246E-11
   -.201E+02 0.119E-10 0.757E-07   0.245E+02 -.146E-10 0.351E-07   -.484E+01 0.500E-11 -.695E-08   -.103E-03 0.595E-13 -.243E-11
 -----------------------------------------------------------------------------------------------
   0.430E-12 -.264E-13 -.210E-13   0.000E+00 0.475E-17 -.416E-17   0.670E-11 0.554E-11 -.443E-11   -.402E-12 0.118E-12 0.316E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61745      4.00000      4.00000         0.466248      0.000000     -0.000000
      4.38255      4.00000      4.00000        -0.466248      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75727547 eV

  energy  without entropy=       -6.75727547  energy(sigma->0) =       -6.75727547
 d Force =-0.1248447E-02[-0.139E-02,-0.111E-02]  d Energy =-0.1248621E-02 0.174E-06
 d Force = 0.7315482E-01[ 0.729E-01, 0.734E-01]  d Ewald  = 0.7315426E-01 0.557E-06
 


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


    POTLOK:  cpu time      0.7588: real time      0.7589


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


Simulation Time=        2.0000000000   Physical Time=        3.1587996256   Simulation Time in Bond-Boost Steps=        1.0000000000

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

 stress matrix after NEB project (eV)
     -0.51420     -0.00000     -0.00000
     -0.00000     -0.12089     -0.00000
     -0.00000     -0.00000     -0.12089
  FORCES: max atom, RMS     0.453889    0.453889
  FORCE total and by dimension    0.641896    0.453889
  Stress total and by dimension    0.541875    0.514197
           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  =        -6.757275  see above
  kinetic energy EKIN   =         0.003022
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754254 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      0.0610: real time      0.0611
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      4.7537: real time      4.7556


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




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


    POTLOK:  cpu time      0.6732: real time      0.6733
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0853: real time      0.0853
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0301: real time      0.0301
    MIXING:  cpu time      0.0277: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time      0.8995: real time      0.8996

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1212580E-02  (-0.1722108E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402878 magnetization 

 Broyden mixing:
  rms(total) = 0.19808E-02    rms(broyden)= 0.19791E-02
  rms(prec ) = 0.25979E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.58219514
  -Hartree energ DENC   =       -25.16704642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26053060
  PAW double counting   =        23.42613795      -23.47454105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.35963639
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75606228 eV

  energy without entropy =       -6.75606228  energy(sigma->0) =       -6.75606228


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




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


    POTLOK:  cpu time      0.6961: real time      0.6962
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0854: real time      0.0854
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0297: real time      0.0297
    MIXING:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      0.9222: real time      0.9223

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.6789377E-05  (-0.8751363E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402947 magnetization 

 Broyden mixing:
  rms(total) = 0.10882E-02    rms(broyden)= 0.10881E-02
  rms(prec ) = 0.14149E-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  =         8.58219514
  -Hartree energ DENC   =       -25.15657271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25904778
  PAW double counting   =        23.35726054      -23.40552134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.36876280
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75605549 eV

  energy without entropy =       -6.75605549  energy(sigma->0) =       -6.75605549


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




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


    POTLOK:  cpu time      0.6824: real time      0.6825
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0859: real time      0.0859
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0297: real time      0.0297
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      0.9095: real time      0.9096

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1728751E-05  (-0.7077748E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0403048 magnetization 

 Broyden mixing:
  rms(total) = 0.80120E-04    rms(broyden)= 0.80026E-04
  rms(prec ) = 0.11660E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7729
  1.4621  2.0836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.58219514
  -Hartree energ DENC   =       -25.14430187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25732120
  PAW double counting   =        23.27228100      -23.32036932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.37947780
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75605376 eV

  energy without entropy =       -6.75605376  energy(sigma->0) =       -6.75605376


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




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


    POTLOK:  cpu time      0.6836: real time      0.6839
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0866: real time      0.0866
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8536: real time      0.8539

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.4352408E-06  (-0.2856151E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0403048 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.58219514
  -Hartree energ DENC   =       -25.14448113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25736141
  PAW double counting   =        23.26975743      -23.31784594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.37933901
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75605420 eV

  energy without entropy =       -6.75605420  energy(sigma->0) =       -6.75605420


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4309       2 -41.4309
 
 
 
 E-fermi :  -9.9608     XC(G=0):  -0.6875     alpha+bet : -0.1079

 val. band max:      -10.1896695039   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2474098699   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9422596340
 Fermi energy:        -9.9608024757

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1897      2.00000
      2      -0.2474      0.00000
      3       0.5362      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
  3.092  -0.497  -0.000   0.000   0.358
 -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
  0.358  -0.058  -0.000   0.000   0.042


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


    CHARGE:  cpu time      0.0290: real time      0.0290
    FORLOC:  cpu time      0.0291: real time      0.0291
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0482: real time      0.0482
    FORHAR:  cpu time      0.1382: real time      0.1382
    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      15.42624    -3.42202    -3.42202    -0.00000    -0.00000     0.00000
  Hartree     9.93123     7.60625     7.60625    -0.00000    -0.00000     0.00000
  E(xc)      -5.70372    -5.92578    -5.92578    -0.00000    -0.00000     0.00000
  Local     -27.72731   -13.98811   -13.98811     0.00000     0.00000    -0.00000
  n-local    -6.18912    -5.29588    -5.29588    -0.00000    -0.00000    -0.00000
  augment     0.20091     0.26362     0.26362     0.00000    -0.00000    -0.00000
  Kinetic    13.47057    20.62222    20.62222     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.57217    -0.12067    -0.12067    -0.00000    -0.00000    -0.00000
  in kB      -1.79046    -0.37761    -0.37761    -0.00000    -0.00000    -0.00000
  external pressure =       -0.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.84 kB
  Total+kin.    -1.775      -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 -.135E-10 -.673E-07   -.244E+02 0.180E-10 -.520E-07   0.481E+01 -.872E-11 0.103E-07   0.852E-04 0.610E-14 0.318E-11
   -.201E+02 0.136E-10 0.673E-07   0.244E+02 -.180E-10 0.520E-07   -.481E+01 0.901E-12 -.103E-07   -.852E-04 0.640E-14 -.319E-11
 -----------------------------------------------------------------------------------------------
   0.128E-12 0.891E-13 -.170E-12   0.000E+00 0.477E-17 -.419E-17   0.100E-10 -.782E-11 0.571E-11   -.117E-12 0.125E-13 -.953E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61623      4.00000      4.00000         0.540636     -0.000000     -0.000000
      4.38377      4.00000      4.00000        -0.540636     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75605420 eV

  energy  without entropy=       -6.75605420  energy(sigma->0) =       -6.75605420
 d Force =-0.1221378E-02[-0.131E-02,-0.113E-02]  d Energy =-0.1221270E-02-0.108E-06
 d Force = 0.5926447E-01[ 0.591E-01, 0.595E-01]  d Ewald  = 0.5926417E-01 0.298E-06
 


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


    POTLOK:  cpu time      0.7609: real time      0.7609


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


Simulation Time=        2.2500000000   Physical Time=        3.6968324612   Simulation Time in Bond-Boost Steps=        1.2500000000

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

 stress matrix after NEB project (eV)
     -0.57217      0.00000     -0.00000
     -0.00000     -0.12067     -0.00000
     -0.00000     -0.00000     -0.12067
  FORCES: max atom, RMS     0.526763    0.526763
  FORCE total and by dimension    0.744955    0.526763
  Stress total and by dimension    0.597075    0.572167
           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  =        -6.756054  see above
  kinetic energy EKIN   =         0.001843
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754211 eV

  maximum distance moved by ions :      0.11E-03

      MLFF:  cpu time      0.0019: real time      0.0025
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0614: real time      0.0615
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      4.7719: real time      4.7738


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




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


    POTLOK:  cpu time      0.6749: real time      0.6750
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0866: real time      0.0866
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0293: real time      0.0293
    MIXING:  cpu time      0.0279: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time      0.9018: real time      0.9019

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1011562E-02  (-0.9355427E-04)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402034 magnetization 

 Broyden mixing:
  rms(total) = 0.14544E-02    rms(broyden)= 0.14532E-02
  rms(prec ) = 0.19087E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.53869164
  -Hartree energ DENC   =       -25.12919387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25548117
  PAW double counting   =        23.26447889      -23.31256244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.34823547
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75504220 eV

  energy without entropy =       -6.75504220  energy(sigma->0) =       -6.75504220


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




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


    POTLOK:  cpu time      0.6813: real time      0.6816
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0862: real time      0.0862
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0296: real time      0.0296
    MIXING:  cpu time      0.0283: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time      0.9084: real time      0.9088

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.3656855E-05  (-0.4770005E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402084 magnetization 

 Broyden mixing:
  rms(total) = 0.79964E-03    rms(broyden)= 0.79956E-03
  rms(prec ) = 0.10403E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2042
  2.2042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.53869164
  -Hartree energ DENC   =       -25.12149312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25439093
  PAW double counting   =        23.21402017      -23.26199988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.35494617
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75503854 eV

  energy without entropy =       -6.75503854  energy(sigma->0) =       -6.75503854


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




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


    POTLOK:  cpu time      0.6790: real time      0.6791
    SETDIJ:  cpu time      0.0829: real time      0.0831
     EDDAV:  cpu time      0.0861: real time      0.0861
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8485: real time      0.8488

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.9590252E-06  (-0.3840652E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402084 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.53869164
  -Hartree energ DENC   =       -25.11245727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25311966
  PAW double counting   =        23.15172236      -23.19957597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.36283589
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75503758 eV

  energy without entropy =       -6.75503758  energy(sigma->0) =       -6.75503758


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4214       2 -41.4214
 
 
 
 E-fermi :  -9.9527     XC(G=0):  -0.6894     alpha+bet : -0.1079

 val. band max:      -10.1814179460   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2485773499   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9328405961
 Fermi energy:        -9.9527411357

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1814      2.00000
      2      -0.2486      0.00000
      3       0.5290      0.00000
      4       1.3789      0.00000
      5       1.3789      0.00000


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


 soft charge-density along one line, spin component           1
         0         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   0.356
 -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
  0.356  -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      0.0291: real time      0.0291
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0482: real time      0.0482
    FORHAR:  cpu time      0.1404: real time      0.1404
    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      15.38289    -3.42210    -3.42210    -0.00000     0.00000     0.00000
  Hartree     9.92416     7.59398     7.59398    -0.00000    -0.00000     0.00000
  E(xc)      -5.69874    -5.92097    -5.92097    -0.00000    -0.00000     0.00000
  Local     -27.71278   -13.96631   -13.96631     0.00000     0.00000    -0.00000
  n-local    -6.17307    -5.28559    -5.28559    -0.00000    -0.00000    -0.00000
  augment     0.20100     0.26296     0.26296    -0.00000     0.00000    -0.00000
  Kinetic    13.44298    20.59858    20.59858     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.61453    -0.12041    -0.12041    -0.00000    -0.00000    -0.00000
  in kB      -1.92301    -0.37680    -0.37680    -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.    -1.915      -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 -.154E-10 -.534E-07   -.242E+02 0.179E-10 -.729E-07   0.479E+01 0.908E-12 0.144E-07   0.345E-05 0.204E-13 0.651E-11
   -.200E+02 0.151E-10 0.534E-07   0.242E+02 -.179E-10 0.729E-07   -.479E+01 0.792E-11 -.144E-07   -.345E-05 0.229E-13 -.650E-11
 -----------------------------------------------------------------------------------------------
   -.675E-13 -.315E-12 0.127E-12   0.000E+00 0.476E-17 -.417E-17   0.223E-11 0.883E-11 0.536E-11   -.162E-13 0.433E-13 0.847E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61534      4.00000      4.00000         0.594838      0.000000     -0.000000
      4.38466      4.00000      4.00000        -0.594838      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75503758 eV

  energy  without entropy=       -6.75503758  energy(sigma->0) =       -6.75503758
 d Force =-0.1016671E-02[-0.107E-02,-0.968E-03]  d Energy =-0.1016614E-02-0.578E-07
 d Force = 0.4350363E-01[ 0.434E-01, 0.436E-01]  d Ewald  = 0.4350351E-01 0.119E-06
 


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


    POTLOK:  cpu time      0.7576: real time      0.7576


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


Simulation Time=        2.5000000000   Physical Time=        4.2343286225   Simulation Time in Bond-Boost Steps=        1.5000000000

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

 stress matrix after NEB project (eV)
     -0.61453     -0.00000     -0.00000
     -0.00000     -0.12041     -0.00000
     -0.00000     -0.00000     -0.12041
  FORCES: max atom, RMS     0.579850    0.579850
  FORCE total and by dimension    0.820032    0.579850
  Stress total and by dimension    0.637685    0.614527
           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  =        -6.755038  see above
  kinetic energy EKIN   =         0.000861
  kin. lattice  EKIN_LAT=         0.000000  (temperature    6.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754177 eV

  maximum distance moved by ions :      0.68E-04

      MLFF:  cpu time      0.0019: real time      0.0025
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0614: real time      0.0614
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      3.8444: real time      3.8466


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




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


    POTLOK:  cpu time      0.6723: real time      0.6724
    SETDIJ:  cpu time      0.0828: real time      0.0830
     EDDAV:  cpu time      0.0855: real time      0.0855
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0297: real time      0.0297
    MIXING:  cpu time      0.0279: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time      0.8984: real time      0.8987

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.6662041E-03  (-0.3477302E-04)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401543 magnetization 

 Broyden mixing:
  rms(total) = 0.89296E-03    rms(broyden)= 0.89224E-03
  rms(prec ) = 0.11694E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.51227728
  -Hartree energ DENC   =       -25.10348172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25202164
  PAW double counting   =        23.14994824      -23.19780212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.34363355
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75437234 eV

  energy without entropy =       -6.75437234  energy(sigma->0) =       -6.75437234


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




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


    POTLOK:  cpu time      0.6744: real time      0.6745
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0852: real time      0.0854
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0295: real time      0.0295
    MIXING:  cpu time      0.0283: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time      0.9002: real time      0.9005

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1378917E-05  (-0.1766303E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401574 magnetization 

 Broyden mixing:
  rms(total) = 0.49239E-03    rms(broyden)= 0.49234E-03
  rms(prec ) = 0.63993E-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  =         8.51227728
  -Hartree energ DENC   =       -25.09875147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25135550
  PAW double counting   =        23.11784962      -23.16563923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.34776055
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75437096 eV

  energy without entropy =       -6.75437096  energy(sigma->0) =       -6.75437096


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




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


    POTLOK:  cpu time      0.6707: real time      0.6708
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0857: real time      0.0857
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8396: real time      0.8397

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2421134E-06  (-0.1429936E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.51227728
  -Hartree energ DENC   =       -25.09315223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25057367
  PAW double counting   =        23.07797406      -23.12568535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.35265604
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75437072 eV

  energy without entropy =       -6.75437072  energy(sigma->0) =       -6.75437072


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4155       2 -41.4155
 
 
 
 E-fermi :  -9.9061     XC(G=0):  -0.6917     alpha+bet : -0.1079

 val. band max:      -10.1763280189   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2505142596   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9258137592
 Fermi energy:        -9.9060840144

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1763      2.00000
      2      -0.2505      0.00000
      3       0.5243      0.00000
      4       1.3772      0.00000
      5       1.3772      0.00000


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


 soft charge-density along one line, spin component           1
         0         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      0.0298: real time      0.0298
    FORLOC:  cpu time      0.0294: real time      0.0296
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0482: real time      0.0482
    FORHAR:  cpu time      0.1394: real time      0.1394
    MIXING:  cpu time      0.0285: real time      0.0285
    OFIELD:  cpu time      0.0000: 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      15.35657    -3.42215    -3.42215    -0.00000    -0.00000     0.00000
  Hartree     9.91983     7.58648     7.58648    -0.00000    -0.00000     0.00000
  E(xc)      -5.69577    -5.91808    -5.91808    -0.00000    -0.00000     0.00000
  Local     -27.70385   -13.95301   -13.95301     0.00000     0.00000    -0.00000
  n-local    -6.16331    -5.27932    -5.27932    -0.00000    -0.00000    -0.00000
  augment     0.20105     0.26256     0.26256     0.00000     0.00000    -0.00000
  Kinetic    13.42618    20.58414    20.58414     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.64027    -0.12035    -0.12035    -0.00000    -0.00000    -0.00000
  in kB      -2.00355    -0.37660    -0.37660    -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.    -2.000      -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 -.168E-10 -.343E-07   -.242E+02 0.214E-10 -.979E-07   0.477E+01 0.586E-12 0.194E-07   0.145E-04 -.999E-14 0.860E-11
   -.200E+02 0.168E-10 0.343E-07   0.242E+02 -.214E-10 0.979E-07   -.477E+01 -.722E-11 -.194E-07   -.145E-04 -.927E-14 -.861E-11
 -----------------------------------------------------------------------------------------------
   0.000E+00 0.340E-13 0.143E-12   0.000E+00 0.477E-17 -.419E-17   0.110E-11 -.663E-11 0.335E-11   -.137E-13 -.193E-13 -.130E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61479      4.00000      4.00000         0.627523      0.000000     -0.000000
      4.38521      4.00000      4.00000        -0.627523     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75437072 eV

  energy  without entropy=       -6.75437072  energy(sigma->0) =       -6.75437072
 d Force =-0.6670463E-03[-0.685E-03,-0.649E-03]  d Energy =-0.6668661E-03-0.180E-06
 d Force = 0.2641438E-01[ 0.264E-01, 0.265E-01]  d Ewald  = 0.2641435E-01 0.266E-07
 


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


    POTLOK:  cpu time      0.7549: real time      0.7551


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


Simulation Time=        2.7500000000   Physical Time=        4.7714776634   Simulation Time in Bond-Boost Steps=        1.7500000000

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

 stress matrix after NEB project (eV)
     -0.64027     -0.00000     -0.00000
     -0.00000     -0.12035      0.00000
     -0.00000     -0.00000     -0.12035
  FORCES: max atom, RMS     0.611857    0.611857
  FORCE total and by dimension    0.865296    0.611857
  Stress total and by dimension    0.662501    0.640265
           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  =        -6.754371  see above
  kinetic energy EKIN   =         0.000216
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754154 eV

  maximum distance moved by ions :      0.22E-04

      MLFF:  cpu time      0.0019: real time      0.0025
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0615: real time      0.0617
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      3.8212: real time      3.8236


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




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


    POTLOK:  cpu time      0.6722: real time      0.6722
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0866: real time      0.0866
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0302: real time      0.0304
    MIXING:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      0.9000: real time      0.9003

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2234866E-03  (-0.3649379E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401421 magnetization 

 Broyden mixing:
  rms(total) = 0.29119E-03    rms(broyden)= 0.29097E-03
  rms(prec ) = 0.38261E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.50373877
  -Hartree energ DENC   =       -25.09024350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25022348
  PAW double counting   =        23.07663841      -23.12434970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.34645282
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75414747 eV

  energy without entropy =       -6.75414747  energy(sigma->0) =       -6.75414747


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




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


    POTLOK:  cpu time      0.6692: real time      0.6693
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0876: real time      0.0876
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8403: real time      0.8404

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.6789141E-07  (-0.1907864E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401421 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.50373877
  -Hartree energ DENC   =       -25.08866527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25000321
  PAW double counting   =        23.06592693      -23.11361719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.34783174
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75414740 eV

  energy without entropy =       -6.75414740  energy(sigma->0) =       -6.75414740


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4125       2 -41.4125
 
 
 
 E-fermi :  -9.9038     XC(G=0):  -0.6956     alpha+bet : -0.1079

 val. band max:      -10.1739158717   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2540820474   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9198338243
 Fermi energy:        -9.9037748090

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1739      2.00000
      2      -0.2541      0.00000
      3       0.5225      0.00000
      4       1.3752      0.00000
      5       1.3752      0.00000


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


 soft charge-density along one line, spin component           1
         0         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
  3.084  -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      0.0291: real time      0.0291
    FORLOC:  cpu time      0.0296: real time      0.0296
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0481: real time      0.0481
    FORHAR:  cpu time      0.1388: real time      0.1388
    MIXING:  cpu time      0.0282: real time      0.0282
    OFIELD:  cpu time      0.0000: 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      15.34806    -3.42216    -3.42216    -0.00000    -0.00000     0.00000
  Hartree     9.91814     7.58383     7.58383    -0.00000    -0.00000     0.00000
  E(xc)      -5.69507    -5.91748    -5.91748    -0.00000    -0.00000     0.00000
  Local     -27.70044   -13.94855   -13.94855     0.00000    -0.00000    -0.00000
  n-local    -6.15997    -5.27715    -5.27715    -0.00000    -0.00000    -0.00000
  augment     0.20106     0.26241     0.26241    -0.00000     0.00000    -0.00000
  Kinetic    13.42022    20.57872    20.57872     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.64897    -0.12134    -0.12134    -0.00000    -0.00000    -0.00000
  in kB      -2.03081    -0.37971    -0.37971    -0.00000    -0.00000    -0.00000
  external pressure =       -0.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.93 kB
  Total+kin.    -2.030      -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
 -----------------------------------------------------------------------------------------------
   0.200E+02 -.187E-10 -.103E-07   -.241E+02 0.214E-10 -.127E-06   0.477E+01 -.206E-11 0.252E-07   0.602E-03 -.417E-14 0.327E-10
   -.200E+02 0.188E-10 0.103E-07   0.241E+02 -.214E-10 0.127E-06   -.477E+01 0.877E-11 -.252E-07   -.602E-03 0.157E-14 -.327E-10
 -----------------------------------------------------------------------------------------------
   0.355E-14 0.151E-12 -.312E-13   0.000E+00 0.477E-17 -.422E-17   -.667E-11 0.670E-11 0.335E-11   0.930E-14 -.261E-14 0.170E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61462      4.00000      4.00000         0.637574      0.000000     -0.000000
      4.38538      4.00000      4.00000        -0.637574      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75414740 eV

  energy  without entropy=       -6.75414740  energy(sigma->0) =       -6.75414740
 d Force =-0.2235847E-03[-0.225E-03,-0.222E-03]  d Energy =-0.2233123E-03-0.272E-06
 d Force = 0.8538511E-02[ 0.853E-02, 0.854E-02]  d Ewald  = 0.8538510E-02 0.904E-09
 


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


    POTLOK:  cpu time      0.7562: real time      0.7564


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


Simulation Time=        3.0000000000   Physical Time=        5.3085110426   Simulation Time in Bond-Boost Steps=        2.0000000000

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

 stress matrix after NEB project (eV)
     -0.64897     -0.00000     -0.00000
     -0.00000     -0.12134     -0.00000
     -0.00000     -0.00000     -0.12134
  FORCES: max atom, RMS     0.621688    0.621688
  FORCE total and by dimension    0.879200    0.621688
  Stress total and by dimension    0.671279    0.648975
           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  =        -6.754147  see above
  kinetic energy EKIN   =         0.000000
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754147 eV

  maximum distance moved by ions :      0.25E-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      0.0011: real time      0.0011
     LOOP+:  cpu time      2.9239: real time      2.9260


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




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


    POTLOK:  cpu time      0.6748: real time      0.6749
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0881: real time      0.0881
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0302: real time      0.0302
    MIXING:  cpu time      0.0278: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      0.9039: real time      0.9039

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.2508214E-03  (-0.4937670E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401669 magnetization 

 Broyden mixing:
  rms(total) = 0.32356E-03    rms(broyden)= 0.32328E-03
  rms(prec ) = 0.42536E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.51331327
  -Hartree energ DENC   =       -25.09006919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25015032
  PAW double counting   =        23.05255681      -23.10022129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.35642611
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75439829 eV

  energy without entropy =       -6.75439829  energy(sigma->0) =       -6.75439829


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




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


    POTLOK:  cpu time      0.6702: real time      0.6707
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.0879: real time      0.0879
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8413: real time      0.8418

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1896058E-07  (-0.2481676E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0401669 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.51331327
  -Hartree energ DENC   =       -25.09173108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25038901
  PAW double counting   =        23.06334476      -23.11103193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.35498020
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75439827 eV

  energy without entropy =       -6.75439827  energy(sigma->0) =       -6.75439827


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4172       2 -41.4172
 
 
 
 E-fermi :  -9.9073     XC(G=0):  -0.7008     alpha+bet : -0.1079

 val. band max:      -10.1774900977   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2588926038   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9185974939
 Fermi energy:        -9.9073203579

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1775      2.00000
      2      -0.2589      0.00000
      3       0.5230      0.00000
      4       1.3729      0.00000
      5       1.3729      0.00000


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


 soft charge-density along one line, spin component           1
         0         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      0.0292: real time      0.0292
    FORLOC:  cpu time      0.0296: real time      0.0296
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0480: real time      0.0480
    FORHAR:  cpu time      0.1367: real time      0.1368
    MIXING:  cpu time      0.0282: real time      0.0282
    OFIELD:  cpu time      0.0000: 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      15.35760    -3.42215    -3.42215    -0.00000    -0.00000     0.00000
  Hartree     9.92028     7.58703     7.58703    -0.00000    -0.00000     0.00000
  E(xc)      -5.69562    -5.91782    -5.91782    -0.00000    -0.00000     0.00000
  Local     -27.70471   -13.95370   -13.95370     0.00000     0.00000    -0.00000
  n-local    -6.16390    -5.27972    -5.27972    -0.00000    -0.00000    -0.00000
  augment     0.20106     0.26259     0.26259     0.00000     0.00000    -0.00000
  Kinetic    13.42751    20.58550    20.58550     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.63875    -0.11925    -0.11925    -0.00000    -0.00000    -0.00000
  in kB      -1.99881    -0.37315    -0.37315    -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  =     -0.91 kB
  Total+kin.    -1.998      -0.373      -0.373      -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 0.185E-07   -.242E+02 0.250E-10 -.162E-06   0.478E+01 0.194E-11 0.320E-07   -.625E-03 0.653E-15 0.330E-10
   -.200E+02 0.207E-10 -.185E-07   0.242E+02 -.250E-10 0.162E-06   -.478E+01 0.582E-11 -.320E-07   0.625E-03 0.453E-14 -.330E-10
 -----------------------------------------------------------------------------------------------
   0.320E-13 -.614E-15 0.108E-13   0.000E+00 0.475E-17 -.418E-17   -.334E-11 0.776E-11 0.335E-11   -.179E-14 0.519E-14 0.701E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61481      4.00000      4.00000         0.626760      0.000000     -0.000000
      4.38519      4.00000      4.00000        -0.626760      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75439827 eV

  energy  without entropy=       -6.75439827  energy(sigma->0) =       -6.75439827
 d Force = 0.2505473E-03[ 0.248E-03, 0.253E-03]  d Energy = 0.2508703E-03-0.323E-06
 d Force =-0.9574495E-02[-0.958E-02,-0.957E-02]  d Ewald  =-0.9574494E-02-0.127E-08
 


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


    POTLOK:  cpu time      0.7515: real time      0.7515


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


Simulation Time=        3.2500000000   Physical Time=        5.8456740018   Simulation Time in Bond-Boost Steps=        2.2500000000

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

 stress matrix after NEB project (eV)
     -0.63875     -0.00000     -0.00000
     -0.00000     -0.11925     -0.00000
     -0.00000     -0.00000     -0.11925
  FORCES: max atom, RMS     0.611121    0.611121
  FORCE total and by dimension    0.864256    0.611121
  Stress total and by dimension    0.660635    0.638749
           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  =        -6.754398  see above
  kinetic energy EKIN   =         0.000243
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754156 eV

  maximum distance moved by ions :      0.71E-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      0.0622
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      2.9221: real time      2.9242


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




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


    POTLOK:  cpu time      0.6771: real time      0.6772
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0883: real time      0.0883
       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      0.9066: real time      0.9067

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.6922672E-03  (-0.3631258E-04)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402282 magnetization 

 Broyden mixing:
  rms(total) = 0.91840E-03    rms(broyden)= 0.91763E-03
  rms(prec ) = 0.12019E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.54074813
  -Hartree energ DENC   =       -25.10309385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25183391
  PAW double counting   =        23.07661156      -23.12432630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.37316190
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75509056 eV

  energy without entropy =       -6.75509056  energy(sigma->0) =       -6.75509056


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




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


    POTLOK:  cpu time      0.6746: real time      0.6747
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0882: real time      0.0882
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0295: real time      0.0295
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      0.9040: real time      0.9041

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1294343E-05  (-0.1897093E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402250 magnetization 

 Broyden mixing:
  rms(total) = 0.50529E-03    rms(broyden)= 0.50524E-03
  rms(prec ) = 0.65450E-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  =         8.54074813
  -Hartree energ DENC   =       -25.10788616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25251367
  PAW double counting   =        23.10901903      -23.15679953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.36898229
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75508927 eV

  energy without entropy =       -6.75508927  energy(sigma->0) =       -6.75508927


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




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


    POTLOK:  cpu time      0.6747: real time      0.6748
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0884: real time      0.0884
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8467: real time      0.8468

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2216577E-06  (-0.1502918E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0402250 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.54074813
  -Hartree energ DENC   =       -25.11347047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25330136
  PAW double counting   =        23.14916294      -23.19702334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.36410555
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75508904 eV

  energy without entropy =       -6.75508904  energy(sigma->0) =       -6.75508904


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4221       2 -41.4221
 
 
 
 E-fermi :  -9.9119     XC(G=0):  -0.7200     alpha+bet : -0.1079

 val. band max:      -10.1820527727   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2761095610   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9059432116
 Fermi energy:        -9.9119334253

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1821      2.00000
      2      -0.2761      0.00000
      3       0.5256      0.00000
      4       1.3661      0.00000
      5       1.3661      0.00000


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


 soft charge-density along one line, spin component           1
         0         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  -0.496  -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      0.0295: real time      0.0295
    FORLOC:  cpu time      0.0296: real time      0.0296
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0481: real time      0.0481
    FORHAR:  cpu time      0.1364: real time      0.1364
    MIXING:  cpu time      0.0285: real time      0.0285
    OFIELD:  cpu time      0.0000: 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      15.38494    -3.42210    -3.42210    -0.00000    -0.00000     0.00000
  Hartree     9.92444     7.59457     7.59457    -0.00000    -0.00000     0.00000
  E(xc)      -5.69901    -5.92117    -5.92117    -0.00000    -0.00000     0.00000
  Local     -27.71339   -13.96734   -13.96734     0.00000     0.00000    -0.00000
  n-local    -6.17383    -5.28607    -5.28607    -0.00000    -0.00000    -0.00000
  augment     0.20100     0.26299     0.26299    -0.00000    -0.00000    -0.00000
  Kinetic    13.44443    20.59964    20.59964     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.61238    -0.12045    -0.12045    -0.00000    -0.00000    -0.00000
  in kB      -1.91631    -0.37692    -0.37692    -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.    -1.913      -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 -.225E-10 0.523E-07   -.242E+02 0.287E-10 -.201E-06   0.479E+01 -.517E-11 0.396E-07   -.786E-06 0.999E-14 0.147E-10
   -.200E+02 0.224E-10 -.523E-07   0.242E+02 -.287E-10 0.201E-06   -.479E+01 0.519E-11 -.396E-07   0.786E-06 0.112E-13 -.147E-10
 -----------------------------------------------------------------------------------------------
   -.249E-13 -.703E-13 0.204E-12   0.000E+00 0.475E-17 -.420E-17   0.557E-11 0.181E-13 -.238E-11   0.390E-14 0.212E-13 -.162E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61538      4.00000      4.00000         0.592223      0.000000     -0.000000
      4.38462      4.00000      4.00000        -0.592223     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75508904 eV

  energy  without entropy=       -6.75508904  energy(sigma->0) =       -6.75508904
 d Force = 0.6907878E-03[ 0.671E-03, 0.710E-03]  d Energy = 0.6907701E-03 0.177E-07
 d Force =-0.2743489E-01[-0.275E-01,-0.274E-01]  d Ewald  =-0.2743486E-01-0.298E-07
 


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


    POTLOK:  cpu time      0.7516: real time      0.7516


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


Simulation Time=        3.5000000000   Physical Time=        6.3831965121   Simulation Time in Bond-Boost Steps=        2.5000000000

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

 stress matrix after NEB project (eV)
     -0.61238     -0.00000     -0.00000
     -0.00000     -0.12045      0.00000
     -0.00000     -0.00000     -0.12045
  FORCES: max atom, RMS     0.577288    0.577288
  FORCE total and by dimension    0.816409    0.577288
  Stress total and by dimension    0.635635    0.612384
           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  =        -6.755089  see above
  kinetic energy EKIN   =         0.000910
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754179 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      0.0621: real time      0.0622
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      3.8346: real time      3.8362


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




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


    POTLOK:  cpu time      0.6800: real time      0.6801
    SETDIJ:  cpu time      0.0834: real time      0.0834
     EDDAV:  cpu time      0.0883: real time      0.0883
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0298: real time      0.0298
    MIXING:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      0.9096: real time      0.9097

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1037126E-02  (-0.9772447E-04)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0403239 magnetization 

 Broyden mixing:
  rms(total) = 0.14908E-02    rms(broyden)= 0.14896E-02
  rms(prec ) = 0.19514E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.58520847
  -Hartree energ DENC   =       -25.12864284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25517344
  PAW double counting   =        23.15050242      -23.19836299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.39630279
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75612639 eV

  energy without entropy =       -6.75612639  energy(sigma->0) =       -6.75612639


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




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


    POTLOK:  cpu time      0.6738: real time      0.6739
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0874: real time      0.0874
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0297: real time      0.0297
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      0.9026: real time      0.9027

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.3614195E-05  (-0.4800624E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0403191 magnetization 

 Broyden mixing:
  rms(total) = 0.82408E-03    rms(broyden)= 0.82399E-03
  rms(prec ) = 0.10695E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2189
  2.2189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.58520847
  -Hartree energ DENC   =       -25.13646592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25628048
  PAW double counting   =        23.20322862      -23.25119620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.38947611
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75612278 eV

  energy without entropy =       -6.75612278  energy(sigma->0) =       -6.75612278


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




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


    POTLOK:  cpu time      0.6742: real time      0.6742
    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
    CHARGE:  cpu time      0.0307: real time      0.0307
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      0.9046: real time      0.9047

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1196365E-05  (-0.4082153E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0403114 magnetization 

 Broyden mixing:
  rms(total) = 0.63896E-04    rms(broyden)= 0.63828E-04
  rms(prec ) = 0.90378E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7420
  1.3916  2.0924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.58520847
  -Hartree energ DENC   =       -25.14576675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25758935
  PAW double counting   =        23.26901606      -23.31711538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.38135122
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75612158 eV

  energy without entropy =       -6.75612158  energy(sigma->0) =       -6.75612158


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




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


    POTLOK:  cpu time      0.6750: real time      0.6751
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0877: real time      0.0877
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8463: real time      0.8464

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1170803E-06  (-0.1845027E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0403114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.58520847
  -Hartree energ DENC   =       -25.14554237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25754684
  PAW double counting   =        23.27034302      -23.31844099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.38153455
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75612170 eV

  energy without entropy =       -6.75612170  energy(sigma->0) =       -6.75612170


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4323       2 -41.4323
 
 
 
 E-fermi :  -9.9205     XC(G=0):  -0.7331     alpha+bet : -0.1079

 val. band max:      -10.1907672765   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2874334175   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9033338589
 Fermi energy:        -9.9205035927

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1908      2.00000
      2      -0.2874      0.00000
      3       0.5319      0.00000
      4       1.3636      0.00000
      5       1.3636      0.00000


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


 soft charge-density along one line, spin component           1
         0         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
  3.092  -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      0.0026: real time      0.0026
    STRESS:  cpu time      0.0481: real time      0.0481
    FORHAR:  cpu time      0.1377: real time      0.1377
    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      15.42924    -3.42202    -3.42202    -0.00000    -0.00000     0.00000
  Hartree     9.93173     7.60718     7.60718    -0.00000    -0.00000     0.00000
  E(xc)      -5.70397    -5.92598    -5.92598    -0.00000    -0.00000     0.00000
  Local     -27.72835   -13.98969   -13.98969     0.00000    -0.00000    -0.00000
  n-local    -6.19027    -5.29664    -5.29664    -0.00000    -0.00000    -0.00000
  augment     0.20091     0.26367     0.26367     0.00000     0.00000    -0.00000
  Kinetic    13.47280    20.62394    20.62394     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.56888    -0.12050    -0.12050    -0.00000    -0.00000    -0.00000
  in kB      -1.78015    -0.37709    -0.37709    -0.00000    -0.00000    -0.00000
  external pressure =       -0.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.84 kB
  Total+kin.    -1.771      -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 -.246E-10 0.918E-07   -.244E+02 0.289E-10 -.245E-06   0.481E+01 -.570E-11 0.484E-07   -.694E-04 -.945E-14 0.797E-11
   -.201E+02 0.247E-10 -.918E-07   0.244E+02 -.289E-10 0.245E-06   -.481E+01 0.537E-13 -.484E-07   0.694E-04 -.833E-14 -.795E-11
 -----------------------------------------------------------------------------------------------
   0.000E+00 0.137E-12 -.204E-12   0.000E+00 0.474E-17 -.420E-17   0.177E-10 -.565E-11 0.113E-10   -.221E-14 -.178E-13 0.153E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61630      4.00000      4.00000         0.536863     -0.000000     -0.000000
      4.38370      4.00000      4.00000        -0.536863     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75612170 eV

  energy  without entropy=       -6.75612170  energy(sigma->0) =       -6.75612170
 d Force = 0.1032905E-02[ 0.982E-03, 0.108E-02]  d Energy = 0.1032654E-02 0.252E-06
 d Force =-0.4446047E-01[-0.446E-01,-0.444E-01]  d Ewald  =-0.4446034E-01-0.127E-06
 


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


    POTLOK:  cpu time      0.7481: real time      0.7482


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


Simulation Time=        3.7500000000   Physical Time=        6.9212649153   Simulation Time in Bond-Boost Steps=        2.7500000000

===================== End of Bond-Boost Session( NSTEP=    11 ) =========================

 stress matrix after NEB project (eV)
     -0.56888     -0.00000     -0.00000
     -0.00000     -0.12050      0.00000
     -0.00000     -0.00000     -0.12050
  FORCES: max atom, RMS     0.523067    0.523067
  FORCE total and by dimension    0.739729    0.523067
  Stress total and by dimension    0.593853    0.568875
           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  =        -6.756122  see above
  kinetic energy EKIN   =         0.001908
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754214 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      0.0621: real time      0.0623
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      4.7386: real time      4.7404


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




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


    POTLOK:  cpu time      0.6807: real time      0.6808
    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      0.0300: real time      0.0300
    MIXING:  cpu time      0.0281: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      0.9085: real time      0.9085

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1236449E-02  (-0.1770742E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404516 magnetization 

 Broyden mixing:
  rms(total) = 0.20077E-02    rms(broyden)= 0.20059E-02
  rms(prec ) = 0.26313E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.64533595
  -Hartree energ DENC   =       -25.16632045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26011242
  PAW double counting   =        23.27453092      -23.32263276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.42468201
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75735803 eV

  energy without entropy =       -6.75735803  energy(sigma->0) =       -6.75735803


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




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


    POTLOK:  cpu time      0.6832: real time      0.6833
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.0879: real time      0.0880
       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      0.9130: real time      0.9131

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.6452326E-05  (-0.8927116E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404451 magnetization 

 Broyden mixing:
  rms(total) = 0.11081E-02    rms(broyden)= 0.11080E-02
  rms(prec ) = 0.14393E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2153
  2.2153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.64533595
  -Hartree energ DENC   =       -25.17690241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26161149
  PAW double counting   =        23.34462458      -23.39287062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.41544847
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75735158 eV

  energy without entropy =       -6.75735158  energy(sigma->0) =       -6.75735158


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6871: real time      0.6875
    SETDIJ:  cpu time      0.0833: real time      0.0833
     EDDAV:  cpu time      0.0882: real time      0.0882
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0312: real time      0.0312
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      0.9185: real time      0.9189

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2196309E-05  (-0.7399603E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404347 magnetization 

 Broyden mixing:
  rms(total) = 0.82685E-04    rms(broyden)= 0.82590E-04
  rms(prec ) = 0.11701E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7294
  1.3647  2.0941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.64533595
  -Hartree energ DENC   =       -25.18941472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26337401
  PAW double counting   =        23.43173165      -23.48015476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.40451940
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75734938 eV

  energy without entropy =       -6.75734938  energy(sigma->0) =       -6.75734938


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6859: real time      0.6860
    SETDIJ:  cpu time      0.0835: real time      0.0837
     EDDAV:  cpu time      0.0876: real time      0.0876
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8574: real time      0.8577

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.2307938E-06  (-0.3036217E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0404347 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.64533595
  -Hartree energ DENC   =       -25.18912509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26331919
  PAW double counting   =        23.43351021      -23.48193176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.40475601
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75734961 eV

  energy without entropy =       -6.75734961  energy(sigma->0) =       -6.75734961


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4459       2 -41.4459
 
 
 
 E-fermi :  -9.9736     XC(G=0):  -0.7369     alpha+bet : -0.1079

 val. band max:      -10.2023780053   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2913782350   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9109997704
 Fermi energy:        -9.9735925023

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2024      2.00000
      2      -0.2914      0.00000
      3       0.5412      0.00000
      4       1.3634      0.00000
      5       1.3634      0.00000


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


 soft charge-density along one line, spin component           1
         0         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      0.0311: real time      0.0311
    FORLOC:  cpu time      0.0296: real time      0.0296
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0481: real time      0.0481
    FORHAR:  cpu time      0.1407: real time      0.1407
    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      15.48915    -3.42191    -3.42191    -0.00000    -0.00000     0.00000
  Hartree     9.94153     7.62415     7.62415    -0.00000    -0.00000     0.00000
  E(xc)      -5.71074    -5.93252    -5.93252    -0.00000    -0.00000     0.00000
  Local     -27.74834   -14.01980   -14.01980     0.00000     0.00000    -0.00000
  n-local    -6.21249    -5.31090    -5.31090    -0.00000    -0.00000    -0.00000
  augment     0.20079     0.26459     0.26459     0.00000     0.00000    -0.00000
  Kinetic    13.51110    20.65667    20.65667     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.50996    -0.12069    -0.12069    -0.00000     0.00000    -0.00000
  in kB      -1.59580    -0.37766    -0.37766    -0.00000     0.00000    -0.00000
  external pressure =       -0.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.78 kB
  Total+kin.    -1.580      -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 -.268E-10 0.138E-06   -.245E+02 0.328E-10 -.294E-06   0.485E+01 -.951E-11 0.582E-07   -.870E-04 0.812E-14 0.765E-11
   -.201E+02 0.268E-10 -.138E-06   0.245E+02 -.328E-10 0.294E-06   -.485E+01 -.271E-11 -.582E-07   0.870E-04 0.930E-14 -.763E-11
 -----------------------------------------------------------------------------------------------
   -.249E-13 -.186E-13 0.250E-13   0.000E+00 0.477E-17 -.418E-17   0.999E-11 -.122E-10 0.440E-11   0.802E-14 0.174E-13 0.183E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61753      4.00000      4.00000         0.461355     -0.000000     -0.000000
      4.38247      4.00000      4.00000        -0.461355     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75734961 eV

  energy  without entropy=       -6.75734961  energy(sigma->0) =       -6.75734961
 d Force = 0.1228050E-02[ 0.114E-02, 0.132E-02]  d Energy = 0.1227914E-02 0.136E-06
 d Force =-0.6012779E-01[-0.603E-01,-0.599E-01]  d Ewald  =-0.6012748E-01-0.311E-06
 


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


    POTLOK:  cpu time      0.7431: real time      0.7431


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


Simulation Time=        4.0000000000   Physical Time=        7.4599998553   Simulation Time in Bond-Boost Steps=        3.0000000000

===================== End of Bond-Boost Session( NSTEP=    12 ) =========================

 stress matrix after NEB project (eV)
     -0.50996      0.00000     -0.00000
     -0.00000     -0.12069     -0.00000
     -0.00000      0.00000     -0.12069
  FORCES: max atom, RMS     0.449094    0.449094
  FORCE total and by dimension    0.635115    0.449094
  Stress total and by dimension    0.537766    0.509962
           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  =        -6.757350  see above
  kinetic energy EKIN   =         0.003093
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754257 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0019: real time      0.0025
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0617: real time      0.0619
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      4.7721: real time      4.7742


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




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


    POTLOK:  cpu time      0.6755: real time      0.6757
    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      0.0292: real time      0.0292
    MIXING:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      0.9026: real time      0.9028

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1257163E-02  (-0.2645320E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0406076 magnetization 

 Broyden mixing:
  rms(total) = 0.24655E-02    rms(broyden)= 0.24633E-02
  rms(prec ) = 0.32296E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.71922856
  -Hartree energ DENC   =       -25.21449096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26645201
  PAW double counting   =        23.43899387      -23.48742052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.45766739
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75860654 eV

  energy without entropy =       -6.75860654  energy(sigma->0) =       -6.75860654


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




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


    POTLOK:  cpu time      0.6769: real time      0.6770
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0868: real time      0.0870
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0307: real time      0.0307
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      0.9060: real time      0.9063

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.9546229E-05  (-0.1341537E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0405996 magnetization 

 Broyden mixing:
  rms(total) = 0.13608E-02    rms(broyden)= 0.13606E-02
  rms(prec ) = 0.17669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2154
  2.2154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.71922856
  -Hartree energ DENC   =       -25.22748794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26829265
  PAW double counting   =        23.52523089      -23.57383585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.44632320
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75859700 eV

  energy without entropy =       -6.75859700  energy(sigma->0) =       -6.75859700


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6769: real time      0.6770
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0860: real time      0.0865
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0312: real time      0.0312
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      0.9057: real time      0.9062

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.3386240E-05  (-0.1120502E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0405869 magnetization 

 Broyden mixing:
  rms(total) = 0.10143E-03    rms(broyden)= 0.10131E-03
  rms(prec ) = 0.14419E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7288
  1.3670  2.0907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.71922856
  -Hartree energ DENC   =       -25.24287878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27045999
  PAW double counting   =        23.63247146      -23.68129558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.43287715
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75859361 eV

  energy without entropy =       -6.75859361  energy(sigma->0) =       -6.75859361


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6745: real time      0.6745
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0861: real time      0.0861
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8440: real time      0.8441

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.3545391E-06  (-0.4646090E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0405869 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.71922856
  -Hartree energ DENC   =       -25.24249893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27038899
  PAW double counting   =        23.63451854      -23.68334049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.43318853
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75859397 eV

  energy without entropy =       -6.75859397  energy(sigma->0) =       -6.75859397


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4629       2 -41.4629
 
 
 
 E-fermi :  -9.9875     XC(G=0):  -0.7393     alpha+bet : -0.1079

 val. band max:      -10.2165942645   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2942285121   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9223657524
 Fermi energy:        -9.9875196260

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2166      2.00000
      2      -0.2942      0.00000
      3       0.5527      0.00000
      4       1.3638      0.00000
      5       1.3638      0.00000


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


 soft charge-density along one line, spin component           1
         0         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
  3.106  -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      0.0308: real time      0.0308
    FORLOC:  cpu time      0.0296: real time      0.0296
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0477: real time      0.0477
    FORHAR:  cpu time      0.1425: real time      0.1425
    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      15.56278    -3.42178    -3.42178    -0.00000     0.00000     0.00000
  Hartree     9.95353     7.64493     7.64493    -0.00000    -0.00000     0.00000
  E(xc)      -5.71902    -5.94054    -5.94054    -0.00000    -0.00000     0.00000
  Local     -27.77265   -14.05666   -14.05666     0.00000     0.00000    -0.00000
  n-local    -6.23980    -5.32843    -5.32843    -0.00000    -0.00000    -0.00000
  augment     0.20064     0.26573     0.26573     0.00000     0.00000    -0.00000
  Kinetic    13.55819    20.69679    20.69679     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.43730    -0.12092    -0.12092    -0.00000     0.00000    -0.00000
  in kB      -1.36842    -0.37838    -0.37838    -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.    -1.345      -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
 -----------------------------------------------------------------------------------------------
   0.202E+02 -.289E-10 0.190E-06   -.247E+02 0.369E-10 -.349E-06   0.489E+01 -.897E-11 0.691E-07   -.109E-03 0.938E-14 0.796E-11
   -.202E+02 0.289E-10 -.190E-06   0.247E+02 -.369E-10 0.349E-06   -.489E+01 0.785E-11 -.691E-07   0.109E-03 0.938E-14 -.794E-11
 -----------------------------------------------------------------------------------------------
   -.107E-13 -.367E-13 -.112E-13   0.000E+00 0.478E-17 -.417E-17   -.887E-11 -.112E-11 0.109E-11   -.656E-14 0.188E-13 0.137E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.61903      4.00000      4.00000         0.367579     -0.000000     -0.000000
      4.38097      4.00000      4.00000        -0.367579     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75859397 eV

  energy  without entropy=       -6.75859397  energy(sigma->0) =       -6.75859397
 d Force = 0.1244280E-02[ 0.110E-02, 0.139E-02]  d Energy = 0.1244354E-02-0.746E-07
 d Force =-0.7389319E-01[-0.742E-01,-0.736E-01]  d Ewald  =-0.7389261E-01-0.573E-06
 


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


    POTLOK:  cpu time      0.7442: real time      0.7444


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


Simulation Time=        4.2500000000   Physical Time=        7.9994424269   Simulation Time in Bond-Boost Steps=        3.2500000000

===================== End of Bond-Boost Session( NSTEP=    13 ) =========================

 stress matrix after NEB project (eV)
     -0.43730     -0.00000     -0.00000
     -0.00000     -0.12092      0.00000
     -0.00000      0.00000     -0.12092
  FORCES: max atom, RMS     0.357197    0.357197
  FORCE total and by dimension    0.505152    0.357197
  Stress total and by dimension    0.469545    0.437300
           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  =        -6.758594  see above
  kinetic energy EKIN   =         0.004292
  kin. lattice  EKIN_LAT=         0.000000  (temperature   33.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754302 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0019: real time      0.0025
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0615: real time      0.0616
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      4.7351: real time      4.7380


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




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


    POTLOK:  cpu time      0.6733: real time      0.6733
    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
    CHARGE:  cpu time      0.0304: real time      0.0304
    MIXING:  cpu time      0.0278: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      0.9024: real time      0.9025

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1091248E-02  (-0.3473437E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0407870 magnetization 

 Broyden mixing:
  rms(total) = 0.28415E-02    rms(broyden)= 0.28389E-02
  rms(prec ) = 0.37201E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.80444566
  -Hartree energ DENC   =       -25.27155037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27397807
  PAW double counting   =        23.64139993      -23.69022841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49402763
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75968486 eV

  energy without entropy =       -6.75968486  energy(sigma->0) =       -6.75968486


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




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


    POTLOK:  cpu time      0.6705: real time      0.6712
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.0885: real time      0.0885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0288: real time      0.0288
    MIXING:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      0.8988: real time      0.8995

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1251998E-04  (-0.1773436E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0407777 magnetization 

 Broyden mixing:
  rms(total) = 0.15670E-02    rms(broyden)= 0.15669E-02
  rms(prec ) = 0.20339E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2133
  2.2133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.80444566
  -Hartree energ DENC   =       -25.28653753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27609991
  PAW double counting   =        23.74093781      -23.78997346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.48094263
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75967234 eV

  energy without entropy =       -6.75967234  energy(sigma->0) =       -6.75967234


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




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


    POTLOK:  cpu time      0.6741: real time      0.6742
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0287: real time      0.0287
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      0.9034: real time      0.9035

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.4550659E-05  (-0.1487852E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0407629 magnetization 

 Broyden mixing:
  rms(total) = 0.11642E-03    rms(broyden)= 0.11628E-03
  rms(prec ) = 0.16598E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7324
  1.3791  2.0857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.80444566
  -Hartree energ DENC   =       -25.30426925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27859587
  PAW double counting   =        23.86466837      -23.91395841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.46544793
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75966779 eV

  energy without entropy =       -6.75966779  energy(sigma->0) =       -6.75966779


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




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


    POTLOK:  cpu time      0.6720: real time      0.6720
    SETDIJ:  cpu time      0.0833: real time      0.0833
     EDDAV:  cpu time      0.0878: real time      0.0878
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8434: real time      0.8435

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.4747424E-06  (-0.6149044E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0407629 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.80444566
  -Hartree energ DENC   =       -25.30382737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27851317
  PAW double counting   =        23.86705303      -23.91634059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.46581005
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75966826 eV

  energy without entropy =       -6.75966826  energy(sigma->0) =       -6.75966826


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.4828       2 -41.4828
 
 
 
 E-fermi : -10.0035     XC(G=0):  -0.7407     alpha+bet : -0.1079

 val. band max:      -10.2329050255   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2962803390   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9366246865
 Fermi energy:       -10.0034886699

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2329      2.00000
      2      -0.2963      0.00000
      3       0.5658      0.00000
      4       1.3648      0.00000
      5       1.3648      0.00000


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


 soft charge-density along one line, spin component           1
         0         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      0.0293: real time      0.0293
    FORLOC:  cpu time      0.0294: real time      0.0294
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0481: real time      0.0481
    FORHAR:  cpu time      0.1426: real time      0.1426
    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      15.64770    -3.42163    -3.42163    -0.00000    -0.00000     0.00000
  Hartree     9.96732     7.66877     7.66877    -0.00000    -0.00000     0.00000
  E(xc)      -5.72855    -5.94976    -5.94976    -0.00000    -0.00000     0.00000
  Local     -27.80032   -14.09896   -14.09896     0.00000     0.00000    -0.00000
  n-local    -6.27132    -5.34863    -5.34863    -0.00000    -0.00000    -0.00000
  augment     0.20047     0.26706     0.26706     0.00000     0.00000    -0.00000
  Kinetic    13.61251    20.74292    20.74292     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.35315    -0.12119    -0.12119     0.00000    -0.00000    -0.00000
  in kB      -1.10509    -0.37922    -0.37922     0.00000    -0.00000    -0.00000
  external pressure =       -0.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.61 kB
  Total+kin.    -1.075      -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 -.313E-10 0.250E-06   -.249E+02 0.374E-10 -.410E-06   0.493E+01 -.953E-11 0.811E-07   -.127E-03 -.869E-14 0.812E-11
   -.203E+02 0.313E-10 -.250E-06   0.249E+02 -.374E-10 0.410E-06   -.493E+01 0.140E-10 -.811E-07   0.127E-03 -.754E-14 -.811E-11
 -----------------------------------------------------------------------------------------------
   -.355E-14 0.153E-13 -.238E-13   0.000E+00 0.474E-17 -.418E-17   -.222E-11 0.445E-11 0.108E-11   0.187E-14 -.162E-13 0.476E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.62074      4.00000      4.00000         0.258092     -0.000000     -0.000000
      4.37926      4.00000      4.00000        -0.258092      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75966826 eV

  energy  without entropy=       -6.75966826  energy(sigma->0) =       -6.75966826
 d Force = 0.1073940E-02[ 0.886E-03, 0.126E-02]  d Energy = 0.1074298E-02-0.358E-06
 d Force =-0.8521797E-01[-0.856E-01,-0.848E-01]  d Ewald  =-0.8521710E-01-0.872E-06
 


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


    POTLOK:  cpu time      0.7485: real time      0.7486


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


Simulation Time=        4.5000000000   Physical Time=        8.5395509611   Simulation Time in Bond-Boost Steps=        3.5000000000

===================== End of Bond-Boost Session( NSTEP=    14 ) =========================

 stress matrix after NEB project (eV)
     -0.35315     -0.00000     -0.00000
      0.00000     -0.12119     -0.00000
     -0.00000     -0.00000     -0.12119
  FORCES: max atom, RMS     0.249863    0.249863
  FORCE total and by dimension    0.353359    0.249863
  Stress total and by dimension    0.392537    0.353148
           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  =        -6.759668  see above
  kinetic energy EKIN   =         0.005324
  kin. lattice  EKIN_LAT=         0.000000  (temperature   41.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754344 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      0.0615: real time      0.0617
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      4.7281: real time      4.7306


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




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


    POTLOK:  cpu time      0.6751: real time      0.6752
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0880: real time      0.0880
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0297: real time      0.0297
    MIXING:  cpu time      0.0277: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time      0.9038: real time      0.9039

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.7571987E-03  (-0.4129123E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0409836 magnetization 

 Broyden mixing:
  rms(total) = 0.31177E-02    rms(broyden)= 0.31148E-02
  rms(prec ) = 0.40791E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.89802854
  -Hartree energ DENC   =       -25.33547538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28242482
  PAW double counting   =        23.87508177      -23.92437714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.53240549
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76042499 eV

  energy without entropy =       -6.76042499  energy(sigma->0) =       -6.76042499


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




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


    POTLOK:  cpu time      0.6700: real time      0.6701
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0872: real time      0.0872
       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      0.9001: real time      0.9002

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1499991E-04  (-0.2120655E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0409733 magnetization 

 Broyden mixing:
  rms(total) = 0.17179E-02    rms(broyden)= 0.17177E-02
  rms(prec ) = 0.22286E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2112
  2.2112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.89802854
  -Hartree energ DENC   =       -25.35192714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28475324
  PAW double counting   =        23.98450329      -24.03402803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.51803777
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76040999 eV

  energy without entropy =       -6.76040999  energy(sigma->0) =       -6.76040999


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




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


    POTLOK:  cpu time      0.6716: real time      0.6717
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.0877: real time      0.0878
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0307: real time      0.0307
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      0.9020: real time      0.9021

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.5444440E-05  (-0.1787445E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0409570 magnetization 

 Broyden mixing:
  rms(total) = 0.12711E-03    rms(broyden)= 0.12695E-03
  rms(prec ) = 0.18161E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7363
  1.3917  2.0809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.89802854
  -Hartree energ DENC   =       -25.37136822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28748857
  PAW double counting   =        24.12043226      -24.17023838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.50104520
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76040454 eV

  energy without entropy =       -6.76040454  energy(sigma->0) =       -6.76040454


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




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


    POTLOK:  cpu time      0.6731: real time      0.6732
    SETDIJ:  cpu time      0.0833: real time      0.0833
     EDDAV:  cpu time      0.0878: real time      0.0878
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8446: real time      0.8447

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.5773289E-06  (-0.7304834E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0409570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.89802854
  -Hartree energ DENC   =       -25.37088262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28739743
  PAW double counting   =        24.12310187      -24.17290537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.50144286
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76040512 eV

  energy without entropy =       -6.76040512  energy(sigma->0) =       -6.76040512


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5049       2 -41.5049
 
 
 
 E-fermi : -10.0209     XC(G=0):  -0.7411     alpha+bet : -0.1079

 val. band max:      -10.2507214280   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2975784258   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9531430022
 Fermi energy:       -10.0209238189

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2507      2.00000
      2      -0.2976      0.00000
      3       0.5800      0.00000
      4       1.3662      0.00000
      5       1.3662      0.00000


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


 soft charge-density along one line, spin component           1
         0         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
  3.122  -0.497  -0.000   0.000   0.373
 -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
  0.373  -0.059  -0.000   0.000   0.045


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


    CHARGE:  cpu time      0.0293: real time      0.0293
    FORLOC:  cpu time      0.0296: real time      0.0296
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0482: real time      0.0482
    FORHAR:  cpu time      0.1411: real time      0.1411
    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      15.74096    -3.42147    -3.42147    -0.00000     0.00000     0.00000
  Hartree     9.98240     7.69481     7.69481    -0.00000    -0.00000     0.00000
  E(xc)      -5.73897    -5.95984    -5.95984    -0.00000    -0.00000     0.00000
  Local     -27.83024   -14.14517   -14.14517     0.00000     0.00000    -0.00000
  n-local    -6.30594    -5.37080    -5.37080    -0.00000    -0.00000    -0.00000
  augment     0.20027     0.26853     0.26853     0.00000     0.00000    -0.00000
  Kinetic    13.67220    20.79341    20.79341     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.26029    -0.12149    -0.12149     0.00000    -0.00000    -0.00000
  in kB      -0.81452    -0.38018    -0.38018     0.00000    -0.00000    -0.00000
  external pressure =       -0.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.51 kB
  Total+kin.    -0.778      -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 -.336E-10 0.316E-06   -.252E+02 0.417E-10 -.476E-06   0.499E+01 -.145E-10 0.943E-07   -.141E-03 0.227E-14 0.819E-11
   -.203E+02 0.336E-10 -.316E-06   0.252E+02 -.417E-10 0.476E-06   -.499E+01 0.675E-11 -.943E-07   0.141E-03 0.297E-14 -.819E-11
 -----------------------------------------------------------------------------------------------
   -.604E-13 0.191E-13 0.343E-13   0.000E+00 0.475E-17 -.420E-17   -.109E-11 -.779E-11 -.779E-11   0.137E-13 0.524E-14 0.250E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.62261      4.00000      4.00000         0.136195     -0.000000     -0.000000
      4.37739      4.00000      4.00000        -0.136195     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76040512 eV

  energy  without entropy=       -6.76040512  energy(sigma->0) =       -6.76040512
 d Force = 0.7361882E-03[ 0.509E-03, 0.964E-03]  d Energy = 0.7368570E-03-0.669E-06
 d Force =-0.9358402E-01[-0.940E-01,-0.931E-01]  d Ewald  =-0.9358287E-01-0.114E-05
 


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


    POTLOK:  cpu time      0.7570: real time      0.7570


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


Simulation Time=        4.7500000000   Physical Time=        9.0802093564   Simulation Time in Bond-Boost Steps=        3.7500000000

===================== End of Bond-Boost Session( NSTEP=    15 ) =========================

 stress matrix after NEB project (eV)
     -0.26029     -0.00000     -0.00000
      0.00000     -0.12149      0.00000
     -0.00000     -0.00000     -0.12149
  FORCES: max atom, RMS     0.130314    0.130314
  FORCE total and by dimension    0.184292    0.130314
  Stress total and by dimension    0.311884    0.260292
           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  =        -6.760405  see above
  kinetic energy EKIN   =         0.006027
  kin. lattice  EKIN_LAT=         0.000000  (temperature   46.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.754378 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      0.0620: real time      0.0621
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0011: real time      0.0011
     LOOP+:  cpu time      4.7385: real time      4.7403


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




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


    POTLOK:  cpu time      0.6749: real time      0.6750
    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
    CHARGE:  cpu time      0.0304: real time      0.0304
    MIXING:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      0.9040: real time      0.9041

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.3000211E-03  (-0.4506219E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0411904 magnetization 

 Broyden mixing:
  rms(total) = 0.32789E-02    rms(broyden)= 0.32758E-02
  rms(prec ) = 0.42870E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.99654599
  -Hartree energ DENC   =       -25.40390796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29148153
  PAW double counting   =        24.13196677      -24.18177911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.57130968
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76070457 eV

  energy without entropy =       -6.76070457  energy(sigma->0) =       -6.76070457


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




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


    POTLOK:  cpu time      0.6755: real time      0.6756
    SETDIJ:  cpu time      0.0831: real time      0.0831
     EDDAV:  cpu time      0.0876: real time      0.0876
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0309: real time      0.0309
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      0.9055: real time      0.9057

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.1658678E-04  (-0.2328252E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0411794 magnetization 

 Broyden mixing:
  rms(total) = 0.18052E-02    rms(broyden)= 0.18050E-02
  rms(prec ) = 0.23404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2090
  2.2090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.99654599
  -Hartree energ DENC   =       -25.42121822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29393062
  PAW double counting   =        24.24729025      -24.29734621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.55618830
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76068798 eV

  energy without entropy =       -6.76068798  energy(sigma->0) =       -6.76068798


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




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


    POTLOK:  cpu time      0.6749: real time      0.6752
    SETDIJ:  cpu time      0.0832: real time      0.0831
     EDDAV:  cpu time      0.0872: real time      0.0872
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0314: real time      0.0314
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      0.9053: real time      0.9056

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.5928687E-05  (-0.1971361E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0411622 magnetization 

 Broyden mixing:
  rms(total) = 0.13302E-03    rms(broyden)= 0.13285E-03
  rms(prec ) = 0.19039E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7402
  1.4042  2.0761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.99654599
  -Hartree energ DENC   =       -25.44164494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29680323
  PAW double counting   =        24.39042743      -24.44078188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.53832977
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76068205 eV

  energy without entropy =       -6.76068205  energy(sigma->0) =       -6.76068205


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




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


    POTLOK:  cpu time      0.6773: real time      0.6774
    SETDIJ:  cpu time      0.0831: real time      0.0832
     EDDAV:  cpu time      0.0860: real time      0.0860
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8468: real time      0.8470

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.6486000E-06  (-0.7977611E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0411622 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.01903256
  Ewald energy   TEWEN  =         8.99654599
  -Hartree energ DENC   =       -25.44113517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29670722
  PAW double counting   =        24.39330576      -24.44365758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.53874680
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76068270 eV

  energy without entropy =       -6.76068270  energy(sigma->0) =       -6.76068270


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5286       2 -41.5286
 
 
 
 E-fermi : -10.0392     XC(G=0):  -0.7407     alpha+bet : -0.1079

 val. band max:      -10.2693734025   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2981596645   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9712137380
 Fermi energy:       -10.0391698534

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2694      2.00000
      2      -0.2982      0.00000
      3       0.5948      0.00000
      4       1.3681      0.00000
      5       1.3681      0.00000


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


 soft charge-density along one line, spin component           1
         0         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
  3.130  -0.497  -0.000   0.000   0.378
 -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
  0.378  -0.060  -0.000   0.000   0.046


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


    CHARGE:  cpu time      0.0308: real time      0.0308
    FORLOC:  cpu time      0.0295: real time      0.0295
    FORNL :  cpu time      0.0026: real time      0.0026
    STRESS:  cpu time      0.0482: real time      0.0482
    FORHAR:  cpu time      0.1300: real time      0.1300
    MIXING:  cpu time      0.0285: real time      0.0285
    OFIELD:  cpu time      0.0000: 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      15.83915    -3.42130    -3.42130    -0.00000     0.00000     0.00000
  Hartree     9.99819     7.72208     7.72208    -0.00000    -0.00000     0.00000
  E(xc)      -5.74989    -5.97041    -5.97041    -0.00000    -0.00000     0.00000
  Local     -27.86124   -14.19355   -14.19355     0.00000     0.00000    -0.00000
  n-local    -6.34239    -5.39414    -5.39414    -0.00000    -0.00000    -0.00000
  augment     0.20007     0.27009     0.27009     0.00000     0.00000    -0.00000
  Kinetic    13.73506    20.84637    20.84637     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16203    -0.12182    -0.12182    -0.00000     0.00000    -0.00000
  in kB      -0.50704    -0.38120    -0.38120    -0.00000     0.00000    -0.00000
  external pressure =       -0.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.41 kB
  Total+kin.    -0.468      -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 -.355E-10 0.388E-06   -.254E+02 0.462E-10 -.547E-06   0.504E+01 -.402E-11 0.108E-06   -.149E-03 -.379E-14 0.820E-11
   -.204E+02 0.356E-10 -.388E-06   0.254E+02 -.462E-10 0.547E-06   -.504E+01 0.956E-11 -.108E-06   0.149E-03 -.410E-14 -.821E-11
 -----------------------------------------------------------------------------------------------
   0.284E-13 0.255E-13 0.524E-13   0.000E+00 0.477E-17 -.420E-17   0.111E-10 0.554E-11 -.445E-11   -.576E-14 -.789E-14 -.789E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.62456      4.00000      4.00000         0.005981      0.000000     -0.000000
      4.37544      4.00000      4.00000        -0.005981     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76068270 eV

  energy  without entropy=       -6.76068270  energy(sigma->0) =       -6.76068270
 d Force = 0.2766361E-03[ 0.233E-04, 0.530E-03]  d Energy = 0.2775769E-03-0.941E-06
 d Force =-0.9851878E-01[-0.990E-01,-0.980E-01]  d Ewald  =-0.9851745E-01-0.132E-05
 


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


    POTLOK:  cpu time      0.7578: real time      0.7578


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


Simulation Time=        5.0000000000   Physical Time=        9.6212462436   Simulation Time in Bond-Boost Steps=        4.0000000000

===================== End of Bond-Boost Session( NSTEP=    16 ) =========================

 stress matrix after NEB project (eV)
     -0.16203     -0.00000     -0.00000
     -0.00000     -0.12182      0.00000
     -0.00000      0.00000     -0.12182
  FORCES: max atom, RMS     0.002550    0.002550
  FORCE total and by dimension    0.003607    0.002550
  Stress total and by dimension    0.236505    0.162032
           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  =        -6.760683  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 =        -6.754400 eV

  maximum distance moved by ions :      0.24E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :    27.693
 mean temperature <T/S>/<1/S>  :    27.693

 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0718: real time      0.0733
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0011: real time      0.0011
    POTLOK:  cpu time      0.7714: real time      0.7717
    EDDIAG:  cpu time      0.0252: real time      0.0256
     LOOP+:  cpu time      5.5447: real time      5.5483
    4ORBIT:  cpu time      0.0001: real time      0.0003

 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):       96.272
                            User time (sec):       90.169
                          System time (sec):        6.103
                         Elapsed time (sec):       96.823
  
                   Maximum memory used (kb):      361852.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2262606
                          Major page faults:          166
                 Voluntary context switches:         1349
