 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.11.13  23:45:51
 running    4 mpi-ranks, on    1 nodes
 each image running on    1 cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   SYSTEM = NH3 fixed-H constrained N inversion ring-polymer teaching case
   ENCUT = 400
   PREC = Accurate
   EDIFF = 1e-6
   EDIFFG = -0.02
   ISPIN = 1
   ISYM = 0
   ISMEAR = 0
   SIGMA = 0.05
   NELM = 160
   ALGO = Normal
   LREAL = .FALSE.
   LASPH = .TRUE.
   IBRION = 3
   POTIM = 0
   NSW = 80
   ISIF = 2
   ICHAIN = 4
   IMAGES = 4
   IOPT = 0
   NCORE = 1
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   QLTOL = 0.01
   QDR = 0.005
   QMAXMOVE = 0.02
   QDT = 0.05
   QNL = 4
   QIFCG = .TRUE.
   QTPZ = 120
   QDO_INS = .FALSE.
   QDO_PRE = .TRUE.
   QFTOL = 0.02

 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 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
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   SHA256 =  e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7 N/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 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 =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
  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  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
 
 
 POSCAR: H  N
  positions in cartesian coordinates
  No initial velocities read in


 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 Quick-Min optimizer
 CHAIN: Read ICHAIN            4
 CHAIN: Running the Instanton method
 
 POSCAR: H  N
  positions in cartesian coordinates
  No initial velocities read in
 
 POSCAR: H  N
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.594  0.500  0.500-   4 0.94
   2  0.453  0.581  0.500-   4 0.94
   3  0.453  0.419  0.500-   4 0.94
   4  0.500  0.500  0.506-   2 0.94   3 0.94   1 0.94
 

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


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.593973088  0.500000000  0.500000000
     0.453013456  0.581383082  0.500000000
     0.453013456  0.418616918  0.500000000
     0.500000000  0.500000000  0.506205572

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4

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

 
 
 KPOINTS: Gamma molecular cell                    

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

 Generating k-lattice:

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

  Length of vectors
     0.100000000  0.100000000  0.100000000

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 343000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4420
   dimension x,y,z NGX =    70 NGY =   70 NGZ =   70
   dimension x,y,z NGXF=   140 NGYF=  140 NGZF=  140
   support grid    NGXF=   140 NGYF=  140 NGZF=  140
   ions per type =               3   1
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 11.64 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 23.27 a.u.

 SYSTEM =  NH3 fixed-H constrained N inversion ring
 POSCAR =  H  N                                    

 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.  16.31 16.31 16.31*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    160;   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   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =     80    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     80    inner block; outer block 
   IBRION =      3    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 =     11    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  = 0.0000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.00E+00 mass=  -0.229E-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 14.00
  Ionic Valenz
   ZVAL   =   1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    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 =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     250.00      1687.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.327420  0.618734  1.458594  0.107204
  Thomas-Fermi vector in A             =   1.220131
 
 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


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


 quickmin algorithm: (dynamic with friction)
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 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
 use partial core corrections
 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 :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 
 k-points in units of 2pi/SCALE and weight: Gamma molecular cell                    
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma molecular cell                    
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.59397309  0.50000000  0.50000000
   0.45301346  0.58138308  0.50000000
   0.45301346  0.41861692  0.50000000
   0.50000000  0.50000000  0.50620557
 
 position of ions in cartesian coordinates  (Angst):
   5.93973088  5.00000000  5.00000000
   4.53013456  5.81383082  5.00000000
   4.53013456  4.18616918  5.00000000
   5.00000000  5.00000000  5.06205572
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   18037

 maximum and minimum number of plane-waves per node :     18037    18037

 maximum number of plane-waves:     18037
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   16   IZMAX=   16
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -16


 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   299516. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3463. kBytes
   fftplans                                :      94700. kBytes
   grid                                    :     169030. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       2311. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =140   NGY  =140   NGZ  =140)
  gives a total of  35937 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         4056 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0015: real time      0.0015


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




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


    POTLOK:  cpu time      1.6736: real time      1.6738
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.4150: real time      0.4150
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2599: real time      2.2600

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2824126E+02  (-0.2036182E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.61185362
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        28.24126035 eV

  energy without entropy =       28.24126035  energy(sigma->0) =       28.24126035


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




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


     EDDAV:  cpu time      0.3776: real time      0.3778
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3777: real time      0.3779

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4873745E+02  (-0.4873745E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.34930087
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.49618690 eV

  energy without entropy =      -20.49618690  energy(sigma->0) =      -20.49618690


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




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


     EDDAV:  cpu time      0.2812: real time      0.2813
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2813: real time      0.2813

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2574849E+01  (-0.2574849E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.92414988
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.07103591 eV

  energy without entropy =      -23.07103591  energy(sigma->0) =      -23.07103591


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




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


     EDDAV:  cpu time      0.4752: real time      0.4753
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4753: real time      0.4754

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2279773E-01  (-0.2279773E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.94694761
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.09383364 eV

  energy without entropy =      -23.09383364  energy(sigma->0) =      -23.09383364


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




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


     EDDAV:  cpu time      0.3770: real time      0.3770
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0991: real time      0.0991
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      0.5545: real time      0.5545

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3097540E-05  (-0.3097539E-05)
 number of electron       7.9999998 magnetization 
 augmentation part        0.4733790 magnetization 

 Broyden mixing:
  rms(total) = 0.10547E+01    rms(broyden)= 0.10535E+01
  rms(prec ) = 0.14334E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -326.80332623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93580863
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.94695070
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.09383674 eV

  energy without entropy =      -23.09383674  energy(sigma->0) =      -23.09383674


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




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


    POTLOK:  cpu time      1.6332: real time      1.6333
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.2831: real time      0.2831
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0862: real time      0.0862
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.2521: real time      2.2522

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3715428E+01  (-0.1388287E+01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3775956 magnetization 

 Broyden mixing:
  rms(total) = 0.47210E+00    rms(broyden)= 0.47190E+00
  rms(prec ) = 0.55938E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0442
  1.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -354.58316906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.54084198
  PAW double counting   =       365.84855454     -367.40692334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.71596152
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.37840839 eV

  energy without entropy =      -19.37840839  energy(sigma->0) =      -19.37840839


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




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


    POTLOK:  cpu time      1.6338: real time      1.6340
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.2830: real time      0.2835
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0857: real time      0.0858
    MIXING:  cpu time      0.0850: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time      2.2583: real time      2.2590

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2800527E+00  (-0.7870840E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3601302 magnetization 

 Broyden mixing:
  rms(total) = 0.30352E+00    rms(broyden)= 0.30348E+00
  rms(prec ) = 0.34245E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8310
  1.2099  2.4520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -363.51676164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.09855180
  PAW double counting   =       503.00435011     -504.67044709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.95229791
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.09835573 eV

  energy without entropy =      -19.09835573  energy(sigma->0) =      -19.09835573


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




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


    POTLOK:  cpu time      1.6349: real time      1.6349
    SETDIJ:  cpu time      0.1710: real time      0.1715
     EDDAV:  cpu time      0.2840: real time      0.2841
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0856: real time      0.0856
    MIXING:  cpu time      0.0794: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      2.2550: real time      2.2555

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1214091E+00  (-0.1345703E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3609550 magnetization 

 Broyden mixing:
  rms(total) = 0.43081E-01    rms(broyden)= 0.43060E-01
  rms(prec ) = 0.64551E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4465
  2.3392  1.1636  0.8369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -369.69724693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.55160346
  PAW double counting   =       704.55044025     -706.29031241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.02967997
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.97694660 eV

  energy without entropy =      -18.97694660  energy(sigma->0) =      -18.97694660


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




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


    POTLOK:  cpu time      1.6389: real time      1.6394
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.4776: real time      0.4776
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0857: real time      0.0857
    MIXING:  cpu time      0.0800: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time      2.4533: real time      2.4538

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2024282E-02  (-0.1722807E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3576357 magnetization 

 Broyden mixing:
  rms(total) = 0.24435E-01    rms(broyden)= 0.24402E-01
  rms(prec ) = 0.43088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5035
  1.9183  1.9183  1.0887  1.0887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -370.59549927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59147033
  PAW double counting   =       698.43342413     -700.17756547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -104.16500104
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.97492232 eV

  energy without entropy =      -18.97492232  energy(sigma->0) =      -18.97492232


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




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


    POTLOK:  cpu time      1.6384: real time      1.6389
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.2830: real time      0.2833
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0850
    MIXING:  cpu time      0.0806: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time      2.2581: real time      2.2589

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2559170E-02  (-0.3788891E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3583516 magnetization 

 Broyden mixing:
  rms(total) = 0.14004E-01    rms(broyden)= 0.14003E-01
  rms(prec ) = 0.24106E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7279
  3.1542  2.3935  1.1887  0.9515  0.9515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -371.52180750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60713613
  PAW double counting   =       676.62723137     -678.35837219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.26991830
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.97748149 eV

  energy without entropy =      -18.97748149  energy(sigma->0) =      -18.97748149


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




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


    POTLOK:  cpu time      1.6367: real time      1.6368
    SETDIJ:  cpu time      0.1712: real time      0.1717
     EDDAV:  cpu time      0.4791: real time      0.4791
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0888: real time      0.0888
    MIXING:  cpu time      0.0802: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      2.4561: real time      2.4566

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5070759E-03  (-0.5190626E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567291 magnetization 

 Broyden mixing:
  rms(total) = 0.74021E-02    rms(broyden)= 0.73874E-02
  rms(prec ) = 0.13476E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9980
  4.1014  2.6712  2.0802  1.1900  0.9726  0.9726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.53248550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65733481
  PAW double counting   =       681.92181405     -683.65846450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.30342227
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.97697441 eV

  energy without entropy =      -18.97697441  energy(sigma->0) =      -18.97697441


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




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


    POTLOK:  cpu time      1.6314: real time      1.6315
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4783: real time      0.4783
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0880: real time      0.0883
    MIXING:  cpu time      0.0817: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time      2.4503: real time      2.4507

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8080276E-02  (-0.2086720E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565511 magnetization 

 Broyden mixing:
  rms(total) = 0.35246E-02    rms(broyden)= 0.35187E-02
  rms(prec ) = 0.58019E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9806
  4.2602  2.8190  2.4687  1.1921  1.1921  0.9661  0.9661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.79039276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65294646
  PAW double counting   =       682.41258286     -684.14965256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.04878769
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98505469 eV

  energy without entropy =      -18.98505469  energy(sigma->0) =      -18.98505469


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




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


    POTLOK:  cpu time      1.6174: real time      1.6174
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.2853: real time      0.2859
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0878: real time      0.0878
    MIXING:  cpu time      0.0820: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time      2.2436: real time      2.2442

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2421414E-02  (-0.3993476E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567245 magnetization 

 Broyden mixing:
  rms(total) = 0.40099E-02    rms(broyden)= 0.40097E-02
  rms(prec ) = 0.50142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3028
  5.9226  3.6479  2.4491  2.2614  1.2155  0.9611  0.9611  1.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.75997581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.65053411
  PAW double counting   =       686.18761034     -687.92546631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.07842743
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98747610 eV

  energy without entropy =      -18.98747610  energy(sigma->0) =      -18.98747610


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




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


    POTLOK:  cpu time      1.6072: real time      1.6072
    SETDIJ:  cpu time      0.1712: real time      0.1714
     EDDAV:  cpu time      0.2816: real time      0.2816
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0876: real time      0.0876
    MIXING:  cpu time      0.0828: real time      0.0828
    --------------------------------------------
      LOOP:  cpu time      2.2305: real time      2.2307

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1764864E-02  (-0.3710992E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566821 magnetization 

 Broyden mixing:
  rms(total) = 0.76100E-03    rms(broyden)= 0.76075E-03
  rms(prec ) = 0.14113E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4413
  6.8320  3.9392  2.7864  2.4087  1.8684  1.2055  0.9627  0.9627  1.0057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.74058243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64546794
  PAW double counting   =       684.37968007     -686.11660955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09544598
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98924096 eV

  energy without entropy =      -18.98924096  energy(sigma->0) =      -18.98924096


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




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


    POTLOK:  cpu time      1.6062: real time      1.6064
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.3767: real time      0.3767
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0873: real time      0.0873
    MIXING:  cpu time      0.0836: real time      0.0836
    --------------------------------------------
      LOOP:  cpu time      2.3251: real time      2.3254

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4814402E-03  (-0.7932982E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566160 magnetization 

 Broyden mixing:
  rms(total) = 0.68771E-03    rms(broyden)= 0.68652E-03
  rms(prec ) = 0.87850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4646
  7.4726  4.4408  2.9346  2.3293  2.3293  1.2033  0.9646  0.9646  1.0878  0.9193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.73616624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64487785
  PAW double counting   =       683.66270318     -685.39952981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09985639
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98972240 eV

  energy without entropy =      -18.98972240  energy(sigma->0) =      -18.98972240


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




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


    POTLOK:  cpu time      1.6179: real time      1.6181
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.3685: real time      0.3692
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0845: real time      0.0845
    MIXING:  cpu time      0.0842: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time      2.3264: real time      2.3275

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9501623E-04  (-0.5338293E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566443 magnetization 

 Broyden mixing:
  rms(total) = 0.19457E-03    rms(broyden)= 0.19447E-03
  rms(prec ) = 0.31957E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5820
  8.1932  4.8934  3.4325  2.5702  2.2990  1.9138  1.2102  0.9670  0.9670  1.0153
  0.9397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72919462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64463392
  PAW double counting   =       683.90002916     -685.63694776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10658713
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98981742 eV

  energy without entropy =      -18.98981742  energy(sigma->0) =      -18.98981742


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




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


    POTLOK:  cpu time      1.6043: real time      1.6044
    SETDIJ:  cpu time      0.1716: real time      0.1718
     EDDAV:  cpu time      0.2704: real time      0.2704
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0843: real time      0.0843
    MIXING:  cpu time      0.0851: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time      2.2158: real time      2.2161

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4068887E-04  (-0.1992553E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566397 magnetization 

 Broyden mixing:
  rms(total) = 0.12539E-03    rms(broyden)= 0.12538E-03
  rms(prec ) = 0.16909E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6542
  8.5627  5.3655  3.7127  3.0428  2.4596  2.2895  0.9687  0.9687  0.9847  0.9847
  1.2189  1.2913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72716262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64433435
  PAW double counting   =       683.83077383     -685.56768385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10836882
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98985811 eV

  energy without entropy =      -18.98985811  energy(sigma->0) =      -18.98985811


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




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


    POTLOK:  cpu time      1.6039: real time      1.6043
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.2705: real time      0.2705
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0846: real time      0.0846
    MIXING:  cpu time      0.0861: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time      2.2162: real time      2.2165

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7397350E-05  (-0.1065880E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566539 magnetization 

 Broyden mixing:
  rms(total) = 0.10396E-03    rms(broyden)= 0.10392E-03
  rms(prec ) = 0.12893E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6113
  8.5993  5.4873  3.9538  2.8702  2.6103  2.3047  2.0154  1.2047  0.9667  0.9667
  1.0022  0.9831  0.9831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72183729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64405679
  PAW double counting   =       683.93854359     -685.67544009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11343750
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98986551 eV

  energy without entropy =      -18.98986551  energy(sigma->0) =      -18.98986551


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




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


    POTLOK:  cpu time      1.6066: real time      1.6066
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.4613: real time      0.4613
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0871: real time      0.0872
    --------------------------------------------
      LOOP:  cpu time      2.4118: real time      2.4120

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2643461E-05  (-0.1669777E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566467 magnetization 

 Broyden mixing:
  rms(total) = 0.14428E-04    rms(broyden)= 0.14411E-04
  rms(prec ) = 0.33964E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6130
  8.6098  5.5393  4.1433  2.9532  2.9532  2.5641  2.3381  1.3844  1.2058  0.9672
  0.9672  0.9802  0.9802  0.9960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72501830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64425002
  PAW double counting   =       683.89937564     -685.63627382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11045070
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98986815 eV

  energy without entropy =      -18.98986815  energy(sigma->0) =      -18.98986815


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




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


    POTLOK:  cpu time      1.6072: real time      1.6072
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.2696: real time      0.2701
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0878: real time      0.0878
    --------------------------------------------
      LOOP:  cpu time      2.2208: real time      2.2213

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1696460E-05  (-0.4979258E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566459 magnetization 

 Broyden mixing:
  rms(total) = 0.35526E-04    rms(broyden)= 0.35525E-04
  rms(prec ) = 0.43080E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6385
  8.6505  5.6877  4.6372  3.5796  2.6943  2.4828  2.3380  2.3380  1.2016  0.9680
  0.9680  0.9603  1.0175  1.0274  1.0274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72501061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64426722
  PAW double counting   =       683.88366928     -685.62056736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11047739
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98986985 eV

  energy without entropy =      -18.98986985  energy(sigma->0) =      -18.98986985


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      1.5976: real time      1.5977
    SETDIJ:  cpu time      0.1708: real time      0.1711
     EDDAV:  cpu time      0.3671: real time      0.3671
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1356: real time      2.1359

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6966052E-06  (-0.2733715E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566459 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79648701
  -Hartree energ DENC   =      -372.72407339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64421846
  PAW double counting   =       683.89603158     -685.63293013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11136605
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98987054 eV

  energy without entropy =      -18.98987054  energy(sigma->0) =      -18.98987054


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9813       2 -43.9820       3 -43.9820       4 -72.5008
 
 
 
 E-fermi :  -5.1263     XC(G=0):  -0.6546     alpha+bet : -0.1697

 val. band max:       -5.4046643117   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6357867558   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7688775559
 Fermi energy:        -5.1262563382

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3054      2.00000
      2     -12.1730      2.00000
      3     -12.1726      2.00000
      4      -5.4047      2.00000
      5      -0.6358      0.00000
      6       0.8551      0.00000
      7       0.9262      0.00000
      8       0.9321      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.084   0.000  -0.001   0.016
 -4.084  -6.964   0.000  -0.002   0.032
  0.000   0.000  -0.325   0.000   0.000
 -0.001  -0.002   0.000  -0.326  -0.002
  0.016   0.032   0.000  -0.002  -0.293
 total augmentation occupancy for first ion, spin component:           1
  4.115  -0.784  -0.000   0.047  -0.752
 -0.784   0.176   0.000  -0.010   0.140
 -0.000   0.000   0.018  -0.000   0.000
  0.047  -0.010  -0.000   0.046  -0.006
 -0.752   0.140   0.000  -0.006   0.138


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


    CHARGE:  cpu time      0.0873: real time      0.0873
    FORLOC:  cpu time      0.1277: real time      0.1277
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.1867: real time      0.1867
    FORCOR:  cpu time      1.6552: real time      1.6555
    FORHAR:  cpu time      0.3989: real time      0.3989
    MIXING:  cpu time      0.0882: real time      0.0882
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      84.34574    84.34658   -42.89588    -0.00000     0.00000     0.00062
  Hartree   131.69376   131.69393   109.33607     0.00000     0.00000     0.00046
  E(xc)     -31.54358   -31.54361   -31.97449    -0.00000    -0.00000     0.00000
  Local    -277.26537  -277.26171  -165.87442    -0.00000    -0.00000    -0.00096
  n-local   -25.11699   -25.11417   -26.73143    -0.00000     0.00000     0.00021
  augment     1.18835     1.18829     2.21162     0.00000    -0.00000     0.00001
  Kinetic   120.74015   120.74195   154.82878     0.00000     0.00000    -0.00013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.27292     4.28213    -0.86890     0.00000    -0.00000     0.00021
  in kB       6.84598     6.86073    -1.39212     0.00000    -0.00000     0.00033
  external pressure =        4.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.771E+02 0.514E-06 0.448E+01   0.899E+02 -.400E-15 -.533E+01   -.920E+01 0.109E-06 0.532E+00   -.153E-04 -.477E-06 -.348E-05
   0.385E+02 -.668E+02 0.448E+01   -.450E+02 0.779E+02 -.533E+01   0.460E+01 -.797E+01 0.532E+00   0.982E-05 -.113E-04 -.390E-05
   0.385E+02 0.668E+02 0.448E+01   -.450E+02 -.779E+02 -.533E+01   0.460E+01 0.797E+01 0.532E+00   0.102E-04 0.110E-04 -.383E-05
   -.118E-01 0.385E-05 -.954E+01   0.140E-01 0.201E-17 0.160E+02   0.199E-02 0.203E-05 -.549E+01   0.349E-04 -.462E-05 -.605E-04
 -----------------------------------------------------------------------------------------------
   0.783E-03 0.452E-05 0.389E+01   0.168E-14 -.398E-15 -.178E-14   -.122E-02 0.209E-05 -.389E+01   0.396E-04 -.533E-05 -.717E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.663573     -0.000000     -0.320423
      4.53013      5.81383      5.00000        -1.833959      3.176566     -0.320459
      4.53013      4.18617      5.00000        -1.833959     -3.176567     -0.320460
      5.00000      5.00000      5.06206         0.004345      0.000001      0.961342
 -----------------------------------------------------------------------------------
    total drift:                               -0.000402      0.000001     -0.000138


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98987054 eV

  energy  without entropy=      -18.98987054  energy(sigma->0) =      -18.98987054
 


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


    POTLOK:  cpu time      1.8419: real time      1.8424


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


 stress matrix after NEB project (eV)
      4.27292      0.00000      0.00021
      0.00000      4.28213     -0.00000
      0.00021     -0.00000     -0.86890
  FORCES: max atom, RMS     0.961352    0.480676
  FORCE total and by dimension    0.961352    0.961342
  Stress total and by dimension    6.111418    4.282127


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


      MLFF:  cpu time      0.0028: real time      0.0034
    WAVPRE:  cpu time      0.3313: real time      0.3313
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     48.3710: real time     48.3814


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




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


    POTLOK:  cpu time      1.6493: real time      1.6493
    SETDIJ:  cpu time      0.1709: real time      0.1714
     EDDAV:  cpu time      0.2798: real time      0.2798
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0857: real time      0.0857
    MIXING:  cpu time      0.0779: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      2.2637: real time      2.2642

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1339380E-02  (-0.1108545E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566425 magnetization 

 Broyden mixing:
  rms(total) = 0.70305E-02    rms(broyden)= 0.69828E-02
  rms(prec ) = 0.84561E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72309779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64419158
  PAW double counting   =       683.89895112     -685.63585295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11262671
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98853047 eV

  energy without entropy =      -18.98853047  energy(sigma->0) =      -18.98853047


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




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


    POTLOK:  cpu time      1.6324: real time      1.6328
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.3802: real time      0.3802
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0860: real time      0.0860
    MIXING:  cpu time      0.0786: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.3479: real time      2.3483

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2550799E-04  (-0.1498494E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566624 magnetization 

 Broyden mixing:
  rms(total) = 0.50015E-02    rms(broyden)= 0.49968E-02
  rms(prec ) = 0.61257E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1651
  1.1651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72393769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64425723
  PAW double counting   =       683.77973308     -685.51662428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11188860
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98855598 eV

  energy without entropy =      -18.98855598  energy(sigma->0) =      -18.98855598


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




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


    POTLOK:  cpu time      1.6271: real time      1.6271
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.3762: real time      0.3762
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0844: real time      0.0846
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.3374: real time      2.3376

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5452344E-04  (-0.1291533E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566627 magnetization 

 Broyden mixing:
  rms(total) = 0.18676E-02    rms(broyden)= 0.18665E-02
  rms(prec ) = 0.21684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4871
  1.1620  1.8122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72404379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424547
  PAW double counting   =       683.84734065     -685.58426779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11168027
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850145 eV

  energy without entropy =      -18.98850145  energy(sigma->0) =      -18.98850145


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




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


    POTLOK:  cpu time      1.6081: real time      1.6082
    SETDIJ:  cpu time      0.1708: real time      0.1708
     EDDAV:  cpu time      0.2780: real time      0.2784
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0848
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.2213: real time      2.2217

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3013553E-05  (-0.3212223E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566607 magnetization 

 Broyden mixing:
  rms(total) = 0.40989E-03    rms(broyden)= 0.40916E-03
  rms(prec ) = 0.47606E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4099
  2.1132  1.0583  1.0583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72303192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64419253
  PAW double counting   =       683.94120421     -685.67815327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11262030
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850447 eV

  energy without entropy =      -18.98850447  energy(sigma->0) =      -18.98850447


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




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


    POTLOK:  cpu time      1.6085: real time      1.6085
    SETDIJ:  cpu time      0.1713: real time      0.1717
     EDDAV:  cpu time      0.3696: real time      0.3696
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0844: real time      0.0844
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.3135: real time      2.3140

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2895383E-05  (-0.3599967E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566547 magnetization 

 Broyden mixing:
  rms(total) = 0.25969E-03    rms(broyden)= 0.25956E-03
  rms(prec ) = 0.31460E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5043
  2.4592  1.3676  1.3676  0.8229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72416970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64426323
  PAW double counting   =       683.92802278     -685.66497632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11155163
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850736 eV

  energy without entropy =      -18.98850736  energy(sigma->0) =      -18.98850736


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




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


    POTLOK:  cpu time      1.6107: real time      1.6107
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.3709: real time      0.3709
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0804: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time      2.3188: real time      2.3188

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1662313E-05  (-0.6189008E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566536 magnetization 

 Broyden mixing:
  rms(total) = 0.13607E-03    rms(broyden)= 0.13606E-03
  rms(prec ) = 0.19124E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5249
  2.5942  1.7796  1.3248  0.9456  0.9801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72426710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64426120
  PAW double counting   =       683.90921571     -685.64615955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11146356
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850902 eV

  energy without entropy =      -18.98850902  energy(sigma->0) =      -18.98850902


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




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


    POTLOK:  cpu time      1.6069: real time      1.6077
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.4720: real time      0.4725
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0904: real time      0.0904
    MIXING:  cpu time      0.0813: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time      2.4219: real time      2.4232

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1960845E-05  (-0.3514007E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566544 magnetization 

 Broyden mixing:
  rms(total) = 0.39753E-04    rms(broyden)= 0.39705E-04
  rms(prec ) = 0.89647E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5765
  2.6436  2.1453  1.4084  1.4084  0.9267  0.9267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72391345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423824
  PAW double counting   =       683.89454707     -685.63147902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11180810
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851098 eV

  energy without entropy =      -18.98851098  energy(sigma->0) =      -18.98851098


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




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


    POTLOK:  cpu time      1.6472: real time      1.6474
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.4866: real time      0.4866
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0922: real time      0.0922
    MIXING:  cpu time      0.0817: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time      2.4792: real time      2.4794

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2654871E-05  (-0.1973839E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566554 magnetization 

 Broyden mixing:
  rms(total) = 0.49775E-04    rms(broyden)= 0.49771E-04
  rms(prec ) = 0.66557E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7206
  3.2119  2.4385  1.6974  1.6974  0.9004  1.0492  1.0492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72366119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64422396
  PAW double counting   =       683.89539654     -685.63232774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11204949
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851364 eV

  energy without entropy =      -18.98851364  energy(sigma->0) =      -18.98851364


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




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


    POTLOK:  cpu time      1.6287: real time      1.6288
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.3816: real time      0.3819
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0894: real time      0.0894
    MIXING:  cpu time      0.0824: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time      2.3537: real time      2.3541

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1863622E-05  (-0.1053305E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566539 magnetization 

 Broyden mixing:
  rms(total) = 0.10676E-04    rms(broyden)= 0.10660E-04
  rms(prec ) = 0.22103E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8858
  4.9819  2.5792  1.5977  1.5977  0.9474  0.9474  1.2176  1.2176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72397822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424187
  PAW double counting   =       683.90084012     -685.63777738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11174617
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851550 eV

  energy without entropy =      -18.98851550  energy(sigma->0) =      -18.98851550


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




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


    POTLOK:  cpu time      1.6416: real time      1.6416
    SETDIJ:  cpu time      0.1715: real time      0.1718
     EDDAV:  cpu time      0.3884: real time      0.3884
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2015: real time      2.2019

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8301714E-06  (-0.2517629E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566539 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79814228
  -Hartree energ DENC   =      -372.72379441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423165
  PAW double counting   =       683.90084147     -685.63777659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11192273
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851633 eV

  energy without entropy =      -18.98851633  energy(sigma->0) =      -18.98851633


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8980       2 -44.0247       3 -44.0247       4 -72.5010
 
 
 
 E-fermi :  -5.1262     XC(G=0):  -0.6527     alpha+bet : -0.1697

 val. band max:       -5.4047268147   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6342206382   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7705061765
 Fermi energy:        -5.1261600411

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3056      2.00000
      2     -12.2154      2.00000
      3     -12.1303      2.00000
      4      -5.4047      2.00000
      5      -0.6342      0.00000
      6       0.8468      0.00000
      7       0.9291      0.00000
      8       0.9323      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.365  -4.083  -0.000  -0.001   0.016
 -4.083  -6.961  -0.000  -0.002   0.032
 -0.000  -0.000  -0.325   0.000  -0.000
 -0.001  -0.002   0.000  -0.326  -0.002
  0.016   0.032  -0.000  -0.002  -0.294
 total augmentation occupancy for first ion, spin component:           1
  4.105  -0.786   0.000   0.046  -0.741
 -0.786   0.177  -0.000  -0.010   0.139
  0.000  -0.000   0.018   0.000  -0.000
  0.046  -0.010   0.000   0.045  -0.006
 -0.741   0.139  -0.000  -0.006   0.134


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


    CHARGE:  cpu time      0.0952: real time      0.0958
    FORLOC:  cpu time      0.1286: real time      0.1286
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.1890: real time      0.1890
    FORCOR:  cpu time      1.6539: real time      1.6542
    FORHAR:  cpu time      0.4040: real time      0.4040
    MIXING:  cpu time      0.0825: real time      0.0825
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      83.43882    85.25508   -42.89580     0.00000    -0.00000     0.03984
  Hartree   131.61720   131.77049   109.33617    -0.00000    -0.00000    -0.00747
  E(xc)     -31.54579   -31.54145   -31.97451    -0.00000     0.00000    -0.00022
  Local    -276.63826  -277.88710  -165.87468    -0.00000     0.00000    -0.00359
  n-local   -25.09171   -25.13940   -26.73162     0.00000    -0.00000    -0.00221
  augment     1.19540     1.18123     2.21170    -0.00000    -0.00000    -0.00036
  Kinetic   120.84372   120.63921   154.82910    -0.00000     0.00000     0.00695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.05025     4.50892    -0.86877    -0.00000    -0.00000     0.03294
  in kB       6.48922     7.22410    -1.39192    -0.00000    -0.00000     0.05278
  external pressure =        4.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.767E+02 -.103E-08 0.443E+01   0.891E+02 -.400E-15 -.525E+01   -.905E+01 -.559E-10 0.521E+00   0.917E-05 0.114E-08 -.421E-05
   0.383E+02 -.671E+02 0.450E+01   -.449E+02 0.785E+02 -.537E+01   0.459E+01 -.806E+01 0.538E+00   -.227E-04 -.620E-05 0.946E-06
   0.383E+02 0.671E+02 0.450E+01   -.449E+02 -.785E+02 -.537E+01   0.459E+01 0.806E+01 0.538E+00   -.227E-04 0.620E-05 0.945E-06
   -.264E+00 -.182E-07 -.954E+01   0.644E+00 0.128E-13 0.160E+02   0.156E+00 -.242E-08 -.549E+01   -.260E-03 0.181E-07 0.214E-05
 -----------------------------------------------------------------------------------------------
   -.287E+00 -.160E-07 0.389E+01   0.311E-14 -.177E-14 0.178E-14   0.287E+00 -.132E-08 -.389E+01   -.297E-03 0.170E-07 -.180E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.328925      0.000000     -0.293880
      4.53013      5.81383      5.00000        -1.932119      3.317185     -0.334080
      4.53013      4.18617      5.00000        -1.932119     -3.317185     -0.334080
      4.99500      5.00000      5.06206         0.535312     -0.000000      0.962041
 -----------------------------------------------------------------------------------
    total drift:                               -0.000349     -0.000000     -0.000174


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98851633 eV

  energy  without entropy=      -18.98851633  energy(sigma->0) =      -18.98851633
 d Force =-0.1349142E-02[-0.268E-02,-0.217E-04]  d Energy =-0.1354211E-02 0.507E-05
 d Force =-0.1644646E-02[-0.322E-02,-0.699E-04]  d Ewald  =-0.1655277E-02 0.106E-04
 


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


    POTLOK:  cpu time      1.8435: real time      1.8435


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


 stress matrix after NEB project (eV)
      4.05025      0.00000      0.03294
     -0.00000      4.50892      0.00000
      0.03294     -0.00000     -0.86877
  FORCES: max atom, RMS     1.100945    0.550473
  FORCE total and by dimension    1.100945    0.962041
  Stress total and by dimension    6.123061    4.508924


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


      MLFF:  cpu time      0.0052: real time      0.0057
    WAVPRE:  cpu time      0.3415: real time      0.3415
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     28.7497: real time     28.7564


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




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


    POTLOK:  cpu time      1.6787: real time      1.6793
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.2939: real time      0.2942
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0947: real time      0.0947
    MIXING:  cpu time      0.0779: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      2.3165: real time      2.3174

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2317666E-03  (-0.4452117E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565798 magnetization 

 Broyden mixing:
  rms(total) = 0.14596E-01    rms(broyden)= 0.14501E-01
  rms(prec ) = 0.17695E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72043096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64407109
  PAW double counting   =       683.90177655     -685.63871179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11525920
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98874727 eV

  energy without entropy =      -18.98874727  energy(sigma->0) =      -18.98874727


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




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


    POTLOK:  cpu time      1.6584: real time      1.6584
    SETDIJ:  cpu time      0.1718: real time      0.1723
     EDDAV:  cpu time      0.3852: real time      0.3852
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0885: real time      0.0885
    MIXING:  cpu time      0.0785: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time      2.3825: real time      2.3831

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6744765E-04  (-0.4814199E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567291 magnetization 

 Broyden mixing:
  rms(total) = 0.96237E-02    rms(broyden)= 0.96154E-02
  rms(prec ) = 0.11761E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3657
  1.3657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.71130558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64368588
  PAW double counting   =       684.36946617     -686.10631542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.12401790
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98867982 eV

  energy without entropy =      -18.98867982  energy(sigma->0) =      -18.98867982


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




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


    POTLOK:  cpu time      1.6412: real time      1.6414
    SETDIJ:  cpu time      0.1729: real time      0.1729
     EDDAV:  cpu time      0.2873: real time      0.2873
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0853: real time      0.0853
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.2656: real time      2.2658

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1916744E-03  (-0.6579547E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566310 magnetization 

 Broyden mixing:
  rms(total) = 0.26011E-02    rms(broyden)= 0.25978E-02
  rms(prec ) = 0.29318E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5064
  1.1414  1.8713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.73140086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64472487
  PAW double counting   =       684.13887219     -685.87594005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10455133
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98848815 eV

  energy without entropy =      -18.98848815  energy(sigma->0) =      -18.98848815


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




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


    POTLOK:  cpu time      1.6469: real time      1.6471
    SETDIJ:  cpu time      0.1720: real time      0.1720
     EDDAV:  cpu time      0.3770: real time      0.3777
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0885: real time      0.0885
    MIXING:  cpu time      0.0797: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      2.3641: real time      2.3650

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1749880E-04  (-0.1123530E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566355 magnetization 

 Broyden mixing:
  rms(total) = 0.84537E-03    rms(broyden)= 0.84471E-03
  rms(prec ) = 0.97574E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4484
  2.1816  1.0819  1.0819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72954396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64459384
  PAW double counting   =       683.98230961     -685.71928120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10639098
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850565 eV

  energy without entropy =      -18.98850565  energy(sigma->0) =      -18.98850565


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




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


    POTLOK:  cpu time      1.6454: real time      1.6454
    SETDIJ:  cpu time      0.1719: real time      0.1724
     EDDAV:  cpu time      0.2862: real time      0.2862
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0897: real time      0.0897
    MIXING:  cpu time      0.0800: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time      2.2732: real time      2.2737

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6693755E-05  (-0.4093316E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566537 magnetization 

 Broyden mixing:
  rms(total) = 0.47429E-03    rms(broyden)= 0.47414E-03
  rms(prec ) = 0.60697E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5196
  2.2125  1.0049  1.4304  1.4304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72414162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64427389
  PAW double counting   =       683.93207021     -685.66899553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11152633
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851234 eV

  energy without entropy =      -18.98851234  energy(sigma->0) =      -18.98851234


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




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


    POTLOK:  cpu time      1.6430: real time      1.6434
    SETDIJ:  cpu time      0.1731: real time      0.1731
     EDDAV:  cpu time      0.4779: real time      0.4780
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0851: real time      0.0851
    MIXING:  cpu time      0.0803: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      2.4596: real time      2.4600

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4881969E-05  (-0.1168102E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566574 magnetization 

 Broyden mixing:
  rms(total) = 0.14008E-03    rms(broyden)= 0.14000E-03
  rms(prec ) = 0.25646E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5472
  2.5464  1.7700  1.3506  1.0345  1.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72366530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424268
  PAW double counting   =       683.91533979     -685.65227039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11197103
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851722 eV

  energy without entropy =      -18.98851722  energy(sigma->0) =      -18.98851722


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




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


    POTLOK:  cpu time      1.6526: real time      1.6534
    SETDIJ:  cpu time      0.1717: real time      0.1717
     EDDAV:  cpu time      0.4832: real time      0.4838
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0913: real time      0.0913
    MIXING:  cpu time      0.0815: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.4804: real time      2.4817

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4717696E-05  (-0.3647611E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566533 magnetization 

 Broyden mixing:
  rms(total) = 0.64081E-04    rms(broyden)= 0.64069E-04
  rms(prec ) = 0.16442E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5413
  2.6644  1.9830  1.3131  1.3131  0.9869  0.9869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72431279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64427530
  PAW double counting   =       683.90987679     -685.64681803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11135025
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852194 eV

  energy without entropy =      -18.98852194  energy(sigma->0) =      -18.98852194


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




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


    POTLOK:  cpu time      1.6385: real time      1.6387
    SETDIJ:  cpu time      0.1722: real time      0.1722
     EDDAV:  cpu time      0.4858: real time      0.4859
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0898: real time      0.0898
    MIXING:  cpu time      0.0815: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time      2.4680: real time      2.4682

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7139521E-05  (-0.4497289E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566584 magnetization 

 Broyden mixing:
  rms(total) = 0.51591E-04    rms(broyden)= 0.51578E-04
  rms(prec ) = 0.10350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7304
  3.6154  2.4998  1.5729  1.5729  0.9924  0.9924  0.8667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72301098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64419750
  PAW double counting   =       683.89564654     -685.63256622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11260295
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852908 eV

  energy without entropy =      -18.98852908  energy(sigma->0) =      -18.98852908


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




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


    POTLOK:  cpu time      1.6523: real time      1.6525
    SETDIJ:  cpu time      0.1721: real time      0.1721
     EDDAV:  cpu time      0.3818: real time      0.3821
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0913: real time      0.0913
    MIXING:  cpu time      0.0826: real time      0.0826
    --------------------------------------------
      LOOP:  cpu time      2.3801: real time      2.3807

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4715151E-05  (-0.3359123E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566544 magnetization 

 Broyden mixing:
  rms(total) = 0.29032E-04    rms(broyden)= 0.29014E-04
  rms(prec ) = 0.49779E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8361
  4.4755  2.5999  1.9431  1.4021  1.4021  0.9936  0.9936  0.8786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72384008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424031
  PAW double counting   =       683.89341027     -685.63033615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11181518
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98853379 eV

  energy without entropy =      -18.98853379  energy(sigma->0) =      -18.98853379


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




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


    POTLOK:  cpu time      1.6392: real time      1.6393
    SETDIJ:  cpu time      0.1722: real time      0.1723
     EDDAV:  cpu time      0.2911: real time      0.2911
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0908: real time      0.0908
    MIXING:  cpu time      0.0830: real time      0.0830
    --------------------------------------------
      LOOP:  cpu time      2.2764: real time      2.2766

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2926831E-05  (-0.1569043E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566523 magnetization 

 Broyden mixing:
  rms(total) = 0.34020E-04    rms(broyden)= 0.34009E-04
  rms(prec ) = 0.47184E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1016
  6.5991  2.8052  2.4531  1.5518  1.5518  1.0364  1.0364  0.9779  0.9030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72425714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64426338
  PAW double counting   =       683.89942346     -685.63635748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11141597
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98853672 eV

  energy without entropy =      -18.98853672  energy(sigma->0) =      -18.98853672


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




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


    POTLOK:  cpu time      1.6349: real time      1.6353
    SETDIJ:  cpu time      0.1724: real time      0.1724
     EDDAV:  cpu time      0.3877: real time      0.3877
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0890: real time      0.0890
    MIXING:  cpu time      0.0839: real time      0.0839
    --------------------------------------------
      LOOP:  cpu time      2.3679: real time      2.3683

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1344864E-05  (-0.6515652E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566547 magnetization 

 Broyden mixing:
  rms(total) = 0.90633E-05    rms(broyden)= 0.90450E-05
  rms(prec ) = 0.14368E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0990
  6.8835  2.6323  2.1378  2.1378  1.8151  1.3732  0.9255  1.0301  1.0276  1.0276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72372726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423410
  PAW double counting   =       683.90344090     -685.64037271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11192013
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98853807 eV

  energy without entropy =      -18.98853807  energy(sigma->0) =      -18.98853807


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      1.6515: real time      1.6519
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.2809: real time      0.2813
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1043: real time      2.1051

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6338943E-06  (-0.1440368E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566547 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79804504
  -Hartree energ DENC   =      -372.72374886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423442
  PAW double counting   =       683.90141640     -685.63834819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11189951
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98853870 eV

  energy without entropy =      -18.98853870  energy(sigma->0) =      -18.98853870


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -44.0676       2 -43.9399       3 -43.9399       4 -72.5010
 
 
 
 E-fermi :  -5.1275     XC(G=0):  -0.6559     alpha+bet : -0.1697

 val. band max:       -5.4047127968   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6357514277   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7689613690
 Fermi energy:        -5.1275271767

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3056      2.00000
      2     -12.2149      2.00000
      3     -12.1308      2.00000
      4      -5.4047      2.00000
      5      -0.6358      0.00000
      6       0.8465      0.00000
      7       0.9239      0.00000
      8       0.9304      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.367  -4.086  -0.000  -0.001   0.016
 -4.086  -6.967  -0.000  -0.002   0.032
 -0.000  -0.000  -0.324   0.000  -0.000
 -0.001  -0.002   0.000  -0.326  -0.002
  0.016   0.032  -0.000  -0.002  -0.292
 total augmentation occupancy for first ion, spin component:           1
  4.125  -0.781   0.000   0.048  -0.764
 -0.781   0.175  -0.000  -0.010   0.140
  0.000  -0.000   0.019   0.000  -0.000
  0.048  -0.010   0.000   0.048  -0.006
 -0.764   0.140  -0.000  -0.006   0.142


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


    CHARGE:  cpu time      0.0900: real time      0.0900
    FORLOC:  cpu time      0.1279: real time      0.1283
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.1882: real time      0.1882
    FORCOR:  cpu time      1.6753: real time      1.6754
    FORHAR:  cpu time      0.4067: real time      0.4067
    MIXING:  cpu time      0.0846: real time      0.0846
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      85.25341    83.44043   -42.89584    -0.00000     0.00000    -0.04018
  Hartree   131.77050   131.61710   109.33613     0.00000    -0.00000     0.00833
  E(xc)     -31.54143   -31.54581   -31.97451    -0.00000    -0.00000     0.00022
  Local    -277.88945  -276.63545  -165.87460     0.00000     0.00000     0.00239
  n-local   -25.14203   -25.08905   -26.73165    -0.00000    -0.00000     0.00266
  augment     1.18124     1.19533     2.21170     0.00000    -0.00000     0.00041
  Kinetic   120.63770   120.84545   154.82910    -0.00000    -0.00000    -0.00715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.50081     4.05886    -0.86880     0.00000    -0.00000    -0.03332
  in kB       7.21110     6.50301    -1.39198     0.00000    -0.00000    -0.05338
  external pressure =        4.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.774E+02 -.289E-10 0.452E+01   0.908E+02 -.401E-15 -.542E+01   -.935E+01 -.678E-11 0.544E+00   0.181E-05 0.312E-10 0.719E-06
   0.387E+02 -.664E+02 0.446E+01   -.451E+02 0.773E+02 -.529E+01   0.461E+01 -.788E+01 0.526E+00   0.104E-04 0.437E-05 -.529E-06
   0.387E+02 0.664E+02 0.446E+01   -.451E+02 -.773E+02 -.529E+01   0.461E+01 0.788E+01 0.526E+00   0.104E-04 -.437E-05 -.529E-06
   0.253E+00 -.230E-09 -.954E+01   -.641E+00 0.257E-13 0.160E+02   -.151E+00 0.115E-09 -.549E+01   0.675E-04 0.311E-09 -.374E-06
 -----------------------------------------------------------------------------------------------
   0.293E+00 -.273E-09 0.389E+01   -.577E-14 0.111E-13 0.178E-14   -.293E+00 0.121E-09 -.389E+01   0.900E-04 0.351E-09 -.713E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         4.009574     -0.000000     -0.347986
      4.53013      5.81383      5.00000        -1.735191      3.038007     -0.307029
      4.53013      4.18617      5.00000        -1.735191     -3.038007     -0.307029
      5.00500      5.00000      5.06206        -0.539192      0.000000      0.962044
 -----------------------------------------------------------------------------------
    total drift:                               -0.000405      0.000000     -0.000169


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98853870 eV

  energy  without entropy=      -18.98853870  energy(sigma->0) =      -18.98853870
 d Force =-0.1940164E-04[-0.539E-02, 0.535E-02]  d Energy = 0.2236689E-04-0.418E-04
 d Force = 0.1199637E-04[-0.641E-02, 0.644E-02]  d Ewald  = 0.9724341E-04-0.852E-04
 


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


    POTLOK:  cpu time      1.8628: real time      1.8633


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


 stress matrix after NEB project (eV)
      4.50081      0.00000     -0.03332
      0.00000      4.05886     -0.00000
     -0.03332     -0.00000     -0.86880
  FORCES: max atom, RMS     1.102840    0.551420
  FORCE total and by dimension    1.102840    0.962044
  Stress total and by dimension    6.122800    4.500812


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


      MLFF:  cpu time      0.0066: real time      0.0073
    WAVPRE:  cpu time      0.3399: real time      0.3399
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0069: real time      0.0069
     LOOP+:  cpu time     33.8652: real time     33.8745


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




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


    POTLOK:  cpu time      1.6723: real time      1.6724
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.2830: real time      0.2830
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0919: real time      0.0919
    MIXING:  cpu time      0.0781: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.2969: real time      2.2974

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3859019E-04  (-0.2221597E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567166 magnetization 

 Broyden mixing:
  rms(total) = 0.10121E-01    rms(broyden)= 0.10054E-01
  rms(prec ) = 0.12248E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72213964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64415328
  PAW double counting   =       683.90210975     -685.63904172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11351399
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98857666 eV

  energy without entropy =      -18.98857666  energy(sigma->0) =      -18.98857666


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




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


    POTLOK:  cpu time      1.6512: real time      1.6512
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.3835: real time      0.3842
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0887: real time      0.0887
    MIXING:  cpu time      0.0787: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time      2.3733: real time      2.3741

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2852994E-04  (-0.2899645E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566817 magnetization 

 Broyden mixing:
  rms(total) = 0.69892E-02    rms(broyden)= 0.69820E-02
  rms(prec ) = 0.85432E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2504
  1.2504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.71995267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64412430
  PAW double counting   =       683.95808276     -685.69508053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11563470
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98860519 eV

  energy without entropy =      -18.98860519  energy(sigma->0) =      -18.98860519


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




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


    POTLOK:  cpu time      1.6426: real time      1.6432
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.3861: real time      0.3861
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0852
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.3641: real time      2.3647

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1058155E-03  (-0.2948637E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566420 magnetization 

 Broyden mixing:
  rms(total) = 0.22745E-02    rms(broyden)= 0.22723E-02
  rms(prec ) = 0.26054E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4908
  1.1670  1.8146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72580066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64439038
  PAW double counting   =       683.94680941     -685.68382331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10993085
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98849937 eV

  energy without entropy =      -18.98849937  energy(sigma->0) =      -18.98849937


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




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


    POTLOK:  cpu time      1.6436: real time      1.6438
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.2846: real time      0.2846
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0859: real time      0.0866
    MIXING:  cpu time      0.0801: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time      2.2658: real time      2.2667

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7162172E-05  (-0.5421780E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566495 magnetization 

 Broyden mixing:
  rms(total) = 0.56808E-03    rms(broyden)= 0.56749E-03
  rms(prec ) = 0.66113E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4470
  2.1613  1.0899  1.0899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72522030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64433129
  PAW double counting   =       683.88755926     -685.62450612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11052632
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850653 eV

  energy without entropy =      -18.98850653  energy(sigma->0) =      -18.98850653


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




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


    POTLOK:  cpu time      1.6431: real time      1.6432
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.3838: real time      0.3842
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0896: real time      0.0896
    MIXING:  cpu time      0.0800: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time      2.3677: real time      2.3681

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5465957E-05  (-0.3838905E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566557 magnetization 

 Broyden mixing:
  rms(total) = 0.33196E-03    rms(broyden)= 0.33186E-03
  rms(prec ) = 0.41520E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5076
  2.4286  1.3777  1.3777  0.8466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72348941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64422159
  PAW double counting   =       683.90047637     -685.63740567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11217054
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851200 eV

  energy without entropy =      -18.98851200  energy(sigma->0) =      -18.98851200


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




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


    POTLOK:  cpu time      1.6453: real time      1.6456
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.4793: real time      0.4793
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0862: real time      0.0862
    MIXING:  cpu time      0.0807: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time      2.4626: real time      2.4630

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2823918E-05  (-0.1658911E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566538 magnetization 

 Broyden mixing:
  rms(total) = 0.15128E-03    rms(broyden)= 0.15127E-03
  rms(prec ) = 0.22512E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5187
  2.5770  1.7116  1.4132  0.9459  0.9459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72402676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64425029
  PAW double counting   =       683.90251069     -685.63944602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11165869
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851482 eV

  energy without entropy =      -18.98851482  energy(sigma->0) =      -18.98851482


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




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


    POTLOK:  cpu time      1.6460: real time      1.6469
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.4811: real time      0.4815
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0911: real time      0.0911
    MIXING:  cpu time      0.0817: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time      2.4712: real time      2.4725

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2670845E-05  (-0.2530745E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566547 magnetization 

 Broyden mixing:
  rms(total) = 0.31819E-04    rms(broyden)= 0.31776E-04
  rms(prec ) = 0.11303E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5835
  2.6191  2.1932  1.4141  1.4141  0.9302  0.9302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72390460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424447
  PAW double counting   =       683.90409872     -685.64103390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11177783
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851749 eV

  energy without entropy =      -18.98851749  energy(sigma->0) =      -18.98851749


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




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


    POTLOK:  cpu time      1.6451: real time      1.6457
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.4809: real time      0.4809
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0919: real time      0.0919
    MIXING:  cpu time      0.0817: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time      2.4712: real time      2.4719

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4906323E-05  (-0.3973827E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566545 magnetization 

 Broyden mixing:
  rms(total) = 0.64782E-04    rms(broyden)= 0.64778E-04
  rms(prec ) = 0.85080E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8067
  3.8820  2.5123  1.6578  1.6578  0.9348  1.0012  1.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72391699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424430
  PAW double counting   =       683.90422441     -685.64115855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11177122
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852240 eV

  energy without entropy =      -18.98852240  energy(sigma->0) =      -18.98852240


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




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


    POTLOK:  cpu time      1.6423: real time      1.6429
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.4791: real time      0.4794
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0923: real time      0.0923
    MIXING:  cpu time      0.0825: real time      0.0825
    --------------------------------------------
      LOOP:  cpu time      2.4673: real time      2.4683

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2442793E-05  (-0.1471433E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566546 magnetization 

 Broyden mixing:
  rms(total) = 0.16662E-04    rms(broyden)= 0.16650E-04
  rms(prec ) = 0.30172E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0240
  5.4765  2.5833  2.2567  1.7347  1.2891  0.9558  0.9558  0.9400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72380737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423593
  PAW double counting   =       683.90162920     -685.63856122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11187704
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852484 eV

  energy without entropy =      -18.98852484  energy(sigma->0) =      -18.98852484


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      1.6403: real time      1.6403
    SETDIJ:  cpu time      0.1712: real time      0.1718
     EDDAV:  cpu time      0.2890: real time      0.2890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0882: real time      0.0882
    MIXING:  cpu time      0.0832: real time      0.0832
    --------------------------------------------
      LOOP:  cpu time      2.2720: real time      2.2726

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1602963E-05  (-0.6454481E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566544 magnetization 

 Broyden mixing:
  rms(total) = 0.26189E-04    rms(broyden)= 0.26188E-04
  rms(prec ) = 0.30096E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1254
  6.4649  2.8462  2.4765  1.7027  1.7027  1.0706  0.9628  0.9628  0.9393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72380521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423418
  PAW double counting   =       683.90063177     -685.63756480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11187806
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852645 eV

  energy without entropy =      -18.98852645  energy(sigma->0) =      -18.98852645


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      1.6451: real time      1.6454
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.2883: real time      0.2883
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1050: real time      2.1053

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7031440E-06  (-0.2087717E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566544 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72383523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423637
  PAW double counting   =       683.90192187     -685.63885639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11184943
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852715 eV

  energy without entropy =      -18.98852715  energy(sigma->0) =      -18.98852715


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9812       2 -43.9096       3 -44.0565       4 -72.5010
 
 
 
 E-fermi :  -5.1268     XC(G=0):  -0.6556     alpha+bet : -0.1697

 val. band max:       -5.4047123521   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6355111491   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7692012030
 Fermi energy:        -5.1268194855

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3056      2.00000
      2     -12.2151      2.00000
      3     -12.1305      2.00000
      4      -5.4047      2.00000
      5      -0.6355      0.00000
      6       0.8454      0.00000
      7       0.9262      0.00000
      8       0.9314      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.084   0.000  -0.001   0.016
 -4.084  -6.964   0.000  -0.002   0.032
  0.000   0.000  -0.325  -0.000   0.000
 -0.001  -0.002  -0.000  -0.326  -0.002
  0.016   0.032   0.000  -0.002  -0.293
 total augmentation occupancy for first ion, spin component:           1
  4.115  -0.784  -0.004   0.047  -0.752
 -0.784   0.176   0.001  -0.010   0.140
 -0.004   0.001   0.018  -0.000   0.001
  0.047  -0.010  -0.000   0.046  -0.006
 -0.752   0.140   0.001  -0.006   0.138


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


    CHARGE:  cpu time      0.0937: real time      0.0937
    FORLOC:  cpu time      0.1282: real time      0.1282
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.1892: real time      0.1892
    FORCOR:  cpu time      1.6604: real time      1.6613
    FORHAR:  cpu time      0.4022: real time      0.4022
    MIXING:  cpu time      0.0836: real time      0.0836
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      84.34692    84.34696   -42.89582     0.90727     0.04001     0.00142
  Hartree   131.69358   131.69398   109.33611     0.07844    -0.00790     0.00048
  E(xc)     -31.54360   -31.54364   -31.97451     0.00218    -0.00022     0.00000
  Local    -277.26489  -277.26016  -165.87462    -0.62749    -0.00297    -0.00132
  n-local   -25.11704   -25.11404   -26.73162    -0.02520    -0.00225     0.00019
  augment     1.18833     1.18826     2.21170    -0.00705    -0.00056    -0.00000
  Kinetic   120.74047   120.74248   154.82904    -0.10305     0.00706    -0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.27462     4.28470    -0.86886     0.22510     0.03317     0.00061
  in kB       6.84871     6.86485    -1.39207     0.36066     0.05314     0.00097
  external pressure =        4.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.771E+02 -.388E+00 0.448E+01   0.899E+02 0.430E+00 -.533E+01   -.920E+01 -.593E-01 0.532E+00   -.120E-04 0.899E-05 0.708E-06
   0.382E+02 -.666E+02 0.444E+01   -.444E+02 0.774E+02 -.526E+01   0.451E+01 -.787E+01 0.522E+00   0.176E-04 -.242E-05 0.448E-06
   0.389E+02 0.669E+02 0.452E+01   -.455E+02 -.784E+02 -.541E+01   0.469E+01 0.807E+01 0.542E+00   0.148E-04 0.122E-04 -.293E-06
   -.179E-01 -.259E+00 -.954E+01   0.268E-01 0.643E+00 0.160E+02   0.157E-02 0.154E+00 -.549E+01   0.570E-04 0.341E-04 -.737E-05
 -----------------------------------------------------------------------------------------------
   -.111E-02 -.290E+00 0.389E+01   -.157E-13 -.533E-14 0.000E+00   0.588E-03 0.290E+00 -.389E+01   0.775E-04 0.529E-04 -.651E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.662677     -0.017914     -0.320379
      4.53013      5.81383      5.00000        -1.697025      2.919907     -0.297398
      4.53013      4.18617      5.00000        -1.976262     -3.439470     -0.344267
      5.00000      4.99500      5.06206         0.010610      0.537478      0.962045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000441     -0.000071     -0.000175


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98852715 eV

  energy  without entropy=      -18.98852715  energy(sigma->0) =      -18.98852715
 d Force =-0.2223921E-04[-0.274E-02, 0.270E-02]  d Energy =-0.1155114E-04-0.107E-04
 d Force =-0.6993263E-04[-0.335E-02, 0.321E-02]  d Ewald  =-0.4862134E-04-0.213E-04
 


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


    POTLOK:  cpu time      1.8469: real time      1.8469


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


 stress matrix after NEB project (eV)
      4.27462      0.22510      0.00061
      0.22510      4.28470      0.03317
      0.00061      0.03317     -0.86886
  FORCES: max atom, RMS     1.102055    0.551027
  FORCE total and by dimension    1.102055    0.962045
  Stress total and by dimension    6.122868    4.284697


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


      MLFF:  cpu time      0.0090: real time      0.0096
    WAVPRE:  cpu time      0.3429: real time      0.3431
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     31.3716: real time     31.3813


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




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


    POTLOK:  cpu time      1.6728: real time      1.6728
    SETDIJ:  cpu time      0.1709: real time      0.1712
     EDDAV:  cpu time      0.2882: real time      0.2882
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0887: real time      0.0887
    MIXING:  cpu time      0.0783: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      2.2990: real time      2.2993

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2168270E-03  (-0.4452440E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3565856 magnetization 

 Broyden mixing:
  rms(total) = 0.14546E-01    rms(broyden)= 0.14448E-01
  rms(prec ) = 0.17639E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72051161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64407340
  PAW double counting   =       683.90217879     -685.63911252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11522699
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98874327 eV

  energy without entropy =      -18.98874327  energy(sigma->0) =      -18.98874327


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




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


    POTLOK:  cpu time      1.6517: real time      1.6521
    SETDIJ:  cpu time      0.1714: real time      0.1714
     EDDAV:  cpu time      0.4849: real time      0.4849
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0861: real time      0.0861
    MIXING:  cpu time      0.0786: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time      2.4727: real time      2.4732

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5850544E-04  (-0.4733220E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3567106 magnetization 

 Broyden mixing:
  rms(total) = 0.95712E-02    rms(broyden)= 0.95627E-02
  rms(prec ) = 0.11731E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4449
  1.4449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.71372616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64376107
  PAW double counting   =       683.93819595     -685.67503073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.12174056
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98868477 eV

  energy without entropy =      -18.98868477  energy(sigma->0) =      -18.98868477


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




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


    POTLOK:  cpu time      1.6469: real time      1.6473
    SETDIJ:  cpu time      0.1715: real time      0.1715
     EDDAV:  cpu time      0.3823: real time      0.3831
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0888: real time      0.0888
    MIXING:  cpu time      0.0790: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time      2.3687: real time      2.3699

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2061847E-03  (-0.7589306E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566166 magnetization 

 Broyden mixing:
  rms(total) = 0.22941E-02    rms(broyden)= 0.22908E-02
  rms(prec ) = 0.25365E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4956
  1.1713  1.8199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.73152137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64468030
  PAW double counting   =       683.93394987     -685.67098424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10445880
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98847858 eV

  energy without entropy =      -18.98847858  energy(sigma->0) =      -18.98847858


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




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


    POTLOK:  cpu time      1.6493: real time      1.6495
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.2843: real time      0.2843
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0883: real time      0.0883
    MIXING:  cpu time      0.0796: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time      2.2732: real time      2.2734

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1380171E-04  (-0.8250793E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566467 magnetization 

 Broyden mixing:
  rms(total) = 0.80563E-03    rms(broyden)= 0.80523E-03
  rms(prec ) = 0.93086E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4874
  2.2593  1.1015  1.1015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72592268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64436809
  PAW double counting   =       683.91721419     -685.65414346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.10986418
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98849238 eV

  energy without entropy =      -18.98849238  energy(sigma->0) =      -18.98849238


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




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


    POTLOK:  cpu time      1.6415: real time      1.6419
    SETDIJ:  cpu time      0.1718: real time      0.1718
     EDDAV:  cpu time      0.3809: real time      0.3809
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0863: real time      0.0863
    MIXING:  cpu time      0.0799: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      2.3605: real time      2.3609

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7931191E-05  (-0.3131488E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566538 magnetization 

 Broyden mixing:
  rms(total) = 0.44129E-03    rms(broyden)= 0.44121E-03
  rms(prec ) = 0.58845E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6023
  2.4418  1.7654  1.0493  1.1528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72419849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64426811
  PAW double counting   =       683.90860077     -685.64552784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11149851
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850032 eV

  energy without entropy =      -18.98850032  energy(sigma->0) =      -18.98850032


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      1.6531: real time      1.6538
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.4795: real time      0.4800
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0879: real time      0.0879
    MIXING:  cpu time      0.0807: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time      2.4730: real time      2.4742

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6716187E-05  (-0.2133860E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566544 magnetization 

 Broyden mixing:
  rms(total) = 0.66995E-04    rms(broyden)= 0.66820E-04
  rms(prec ) = 0.19772E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5323
  2.5999  1.8651  1.1575  1.0731  0.9661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72411120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64425994
  PAW double counting   =       683.90429741     -685.64123620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11157264
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98850703 eV

  energy without entropy =      -18.98850703  energy(sigma->0) =      -18.98850703


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      1.6468: real time      1.6471
    SETDIJ:  cpu time      0.1727: real time      0.1727
     EDDAV:  cpu time      0.4857: real time      0.4857
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0910: real time      0.0910
    MIXING:  cpu time      0.0811: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time      2.4774: real time      2.4777

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3553843E-05  (-0.2373106E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566543 magnetization 

 Broyden mixing:
  rms(total) = 0.67582E-04    rms(broyden)= 0.67579E-04
  rms(prec ) = 0.16369E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6130
  2.6882  2.0945  1.4753  1.4753  0.9724  0.9724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72411398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64425947
  PAW double counting   =       683.90236127     -685.63929933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11157366
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98851059 eV

  energy without entropy =      -18.98851059  energy(sigma->0) =      -18.98851059


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      1.6458: real time      1.6461
    SETDIJ:  cpu time      0.1720: real time      0.1720
     EDDAV:  cpu time      0.4856: real time      0.4864
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0910: real time      0.0910
    MIXING:  cpu time      0.0821: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time      2.4766: real time      2.4776

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9570741E-05  (-0.9905300E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566567 magnetization 

 Broyden mixing:
  rms(total) = 0.30306E-04    rms(broyden)= 0.30291E-04
  rms(prec ) = 0.66690E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8212
  4.1791  2.5604  1.6480  1.3723  0.9550  1.0167  1.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72349517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64422150
  PAW double counting   =       683.90196426     -685.63889016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11217624
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852016 eV

  energy without entropy =      -18.98852016  energy(sigma->0) =      -18.98852016


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      1.6371: real time      1.6374
    SETDIJ:  cpu time      0.1724: real time      0.1724
     EDDAV:  cpu time      0.4750: real time      0.4750
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0883: real time      0.0883
    MIXING:  cpu time      0.0825: real time      0.0825
    --------------------------------------------
      LOOP:  cpu time      2.4554: real time      2.4557

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2917698E-05  (-0.1672306E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566541 magnetization 

 Broyden mixing:
  rms(total) = 0.25013E-04    rms(broyden)= 0.25006E-04
  rms(prec ) = 0.43271E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0641
  5.5617  2.5090  2.5090  1.5082  1.5082  0.9683  0.9742  0.9742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72399690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424720
  PAW double counting   =       683.90204463     -685.63897711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11169655
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852307 eV

  energy without entropy =      -18.98852307  energy(sigma->0) =      -18.98852307


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      1.6085: real time      1.6086
    SETDIJ:  cpu time      0.1716: real time      0.1716
     EDDAV:  cpu time      0.2807: real time      0.2807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0831: real time      0.0831
    --------------------------------------------
      LOOP:  cpu time      2.2294: real time      2.2295

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3047635E-05  (-0.1632690E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566537 magnetization 

 Broyden mixing:
  rms(total) = 0.17683E-04    rms(broyden)= 0.17679E-04
  rms(prec ) = 0.26490E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0811
  6.3965  2.8538  2.5063  1.7324  1.2928  1.0062  1.0062  0.9679  0.9679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72399976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64424507
  PAW double counting   =       683.90186072     -685.63879728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11169053
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852612 eV

  energy without entropy =      -18.98852612  energy(sigma->0) =      -18.98852612


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      1.6072: real time      1.6072
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.4696: real time      0.4700
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2482: real time      2.2486

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5661456E-06  (-0.2019577E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3566537 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.79809366
  -Hartree energ DENC   =      -372.72376748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64423234
  PAW double counting   =       683.90189868     -685.63883288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.11191300
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98852669 eV

  energy without entropy =      -18.98852669  energy(sigma->0) =      -18.98852669


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9812       2 -44.0565       3 -43.9096       4 -72.5010
 
 
 
 E-fermi :  -5.1254     XC(G=0):  -0.6541     alpha+bet : -0.1697

 val. band max:       -5.4047211149   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6349929599   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7697281550
 Fermi energy:        -5.1254495829

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3056      2.00000
      2     -12.2151      2.00000
      3     -12.1305      2.00000
      4      -5.4047      2.00000
      5      -0.6350      0.00000
      6       0.8467      0.00000
      7       0.9250      0.00000
      8       0.9332      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.084  -0.000  -0.001   0.016
 -4.084  -6.964  -0.000  -0.002   0.032
 -0.000  -0.000  -0.325   0.000  -0.000
 -0.001  -0.002   0.000  -0.326  -0.002
  0.016   0.032  -0.000  -0.002  -0.293
 total augmentation occupancy for first ion, spin component:           1
  4.115  -0.784   0.004   0.047  -0.752
 -0.784   0.176  -0.001  -0.010   0.140
  0.004  -0.001   0.018   0.000  -0.001
  0.047  -0.010   0.000   0.046  -0.006
 -0.752   0.140  -0.001  -0.006   0.138


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


    CHARGE:  cpu time      0.0906: real time      0.0906
    FORLOC:  cpu time      0.1276: real time      0.1276
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.1867: real time      0.1867
    FORCOR:  cpu time      1.6387: real time      1.6387
    FORHAR:  cpu time      0.3919: real time      0.3923
    MIXING:  cpu time      0.0837: real time      0.0837
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      84.34692    84.34696   -42.89582    -0.90727    -0.04001     0.00142
  Hartree   131.69362   131.69403   109.33615    -0.07843     0.00790     0.00048
  E(xc)     -31.54360   -31.54364   -31.97451    -0.00218     0.00022     0.00000
  Local    -277.26491  -277.26021  -165.87465     0.62746     0.00296    -0.00132
  n-local   -25.11705   -25.11405   -26.73163     0.02520     0.00225     0.00019
  augment     1.18834     1.18826     2.21170     0.00705     0.00056    -0.00000
  Kinetic   120.74052   120.74251   154.82909     0.10303    -0.00706    -0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.27470     4.28472    -0.86880    -0.22514    -0.03317     0.00060
  in kB       6.84882     6.86488    -1.39197    -0.36071    -0.05315     0.00096
  external pressure =        4.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.771E+02 0.388E+00 0.448E+01   0.899E+02 -.430E+00 -.533E+01   -.920E+01 0.593E-01 0.532E+00   0.432E-05 -.209E-04 -.292E-05
   0.389E+02 -.669E+02 0.452E+01   -.455E+02 0.784E+02 -.541E+01   0.469E+01 -.807E+01 0.542E+00   -.102E-04 0.269E-05 -.476E-05
   0.382E+02 0.666E+02 0.444E+01   -.444E+02 -.774E+02 -.526E+01   0.451E+01 0.787E+01 0.522E+00   0.955E-05 -.698E-05 -.139E-05
   -.179E-01 0.259E+00 -.954E+01   0.268E-01 -.643E+00 0.160E+02   0.163E-02 -.154E+00 -.549E+01   0.292E-04 -.133E-03 -.391E-04
 -----------------------------------------------------------------------------------------------
   -.108E-02 0.290E+00 0.389E+01   0.114E-13 -.955E-14 -.178E-14   0.654E-03 -.290E+00 -.389E+01   0.329E-04 -.159E-03 -.481E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.662661      0.017927     -0.320383
      4.53013      5.81383      5.00000        -1.976271      3.439459     -0.344268
      4.53013      4.18617      5.00000        -1.697025     -2.919889     -0.297397
      5.00000      5.00500      5.06206         0.010635     -0.537496      0.962048
 -----------------------------------------------------------------------------------
    total drift:                               -0.000389      0.000048     -0.000162


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98852669 eV

  energy  without entropy=      -18.98852669  energy(sigma->0) =      -18.98852669
 d Force =-0.9273170E-07[-0.537E-02, 0.537E-02]  d Energy =-0.4611445E-06 0.368E-06
 d Force = 0.8673617E-18[-0.643E-02, 0.643E-02]  d Ewald  = 0.8526513E-13-0.853E-13
 


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


    POTLOK:  cpu time      1.8283: real time      1.8287


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


 stress matrix after NEB project (eV)
      4.27470     -0.22514      0.00060
     -0.22514      4.28472     -0.03317
      0.00060     -0.03317     -0.86880
  FORCES: max atom, RMS     1.102067    0.551033
  FORCE total and by dimension    1.102067    0.962048
  Stress total and by dimension    6.122929    4.284721


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


      MLFF:  cpu time      0.0024: real time      0.0030
    WAVPRE:  cpu time      0.3362: real time      0.3362
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     31.3317: real time     31.3406


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




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


    POTLOK:  cpu time      1.6483: real time      1.6488
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.2801: real time      0.2801
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0781: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time      2.2625: real time      2.2630

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3213603E-02  (-0.2283092E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3569468 magnetization 

 Broyden mixing:
  rms(total) = 0.87376E-02    rms(broyden)= 0.85541E-02
  rms(prec ) = 0.10603E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.87326782
  -Hartree energ DENC   =      -372.75117704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64554426
  PAW double counting   =       683.90206948     -685.63900263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.15777641
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98531252 eV

  energy without entropy =      -18.98531252  energy(sigma->0) =      -18.98531252


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




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


    POTLOK:  cpu time      1.6328: real time      1.6328
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.3787: real time      0.3787
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0855
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.3457: real time      2.3464

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1892507E-04  (-0.2038151E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3569296 magnetization 

 Broyden mixing:
  rms(total) = 0.60799E-02    rms(broyden)= 0.60718E-02
  rms(prec ) = 0.75800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2960
  1.2960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.87326782
  -Hartree energ DENC   =      -372.77300153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64677796
  PAW double counting   =       684.00638920     -685.74370882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.13678022
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98529359 eV

  energy without entropy =      -18.98529359  energy(sigma->0) =      -18.98529359


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




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


    POTLOK:  cpu time      1.6225: real time      1.6225
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.3760: real time      0.3766
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0850: real time      0.0850
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      2.3329: real time      2.3336

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7920547E-04  (-0.2625829E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3568931 magnetization 

 Broyden mixing:
  rms(total) = 0.17879E-02    rms(broyden)= 0.17863E-02
  rms(prec ) = 0.21461E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5030
  1.0979  1.9081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.87326782
  -Hartree energ DENC   =      -372.78397423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64741162
  PAW double counting   =       684.19786552     -685.93551081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.12603630
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98521439 eV

  energy without entropy =      -18.98521439  energy(sigma->0) =      -18.98521439


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




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


    POTLOK:  cpu time      1.6076: real time      1.6080
    SETDIJ:  cpu time      0.1712: real time      0.1712
     EDDAV:  cpu time      0.4685: real time      0.4686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0845: real time      0.0845
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      2.4112: real time      2.4117

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5674711E-05  (-0.6090887E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3569018 magnetization 

 Broyden mixing:
  rms(total) = 0.69148E-03    rms(broyden)= 0.69106E-03
  rms(prec ) = 0.89530E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3305
  2.0273  0.9821  0.9821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.87326782
  -Hartree energ DENC   =      -372.78408088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64743357
  PAW double counting   =       684.23914630     -685.97685162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.12589724
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98522006 eV

  energy without entropy =      -18.98522006  energy(sigma->0) =      -18.98522006


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      1.6096: real time      1.6100
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.4714: real time      0.4721
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.2520: real time      2.2531

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9728332E-06  (-0.1034059E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3569018 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.87326782
  -Hartree energ DENC   =      -372.78305577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64738956
  PAW double counting   =       684.32179519     -686.05952409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.12685573
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98522104 eV

  energy without entropy =      -18.98522104  energy(sigma->0) =      -18.98522104


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9861       2 -43.9873       3 -43.9862       4 -72.5003
 
 
 
 E-fermi :  -5.1210     XC(G=0):  -0.6491     alpha+bet : -0.1697

 val. band max:       -5.4020866820   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6303012647   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7717854174
 Fermi energy:        -5.1210447770

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3059      2.00000
      2     -12.1780      2.00000
      3     -12.1775      2.00000
      4      -5.4021      2.00000
      5      -0.6303      0.00000
      6       0.8393      0.00000
      7       0.9280      0.00000
      8       0.9394      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.084  -0.000  -0.001   0.016
 -4.084  -6.964  -0.000  -0.002   0.032
 -0.000  -0.000  -0.325   0.000  -0.000
 -0.001  -0.002   0.000  -0.326  -0.002
  0.016   0.032  -0.000  -0.002  -0.292
 total augmentation occupancy for first ion, spin component:           1
  4.116  -0.784   0.000   0.043  -0.753
 -0.784   0.176  -0.000  -0.009   0.140
  0.000  -0.000   0.018  -0.000  -0.000
  0.043  -0.009  -0.000   0.046  -0.006
 -0.753   0.140  -0.000  -0.006   0.138


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


    CHARGE:  cpu time      0.0874: real time      0.0874
    FORLOC:  cpu time      0.1276: real time      0.1276
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.1869: real time      0.1869
    FORCOR:  cpu time      1.6374: real time      1.6375
    FORHAR:  cpu time      0.3924: real time      0.3924
    MIXING:  cpu time      0.0789: real time      0.0789
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      84.46098    84.46182   -43.04957    -0.00000    -0.00000     0.00057
  Hartree   131.72658   131.72669   109.33102    -0.00006    -0.00001     0.00048
  E(xc)     -31.54666   -31.54669   -31.97836     0.00002     0.00000    -0.00000
  Local    -277.37172  -277.36794  -165.76715     0.00055     0.00004    -0.00104
  n-local   -25.13081   -25.12800   -26.74311     0.00001    -0.00001     0.00019
  augment     1.18811     1.18805     2.21414     0.00001     0.00000     0.00000
  Kinetic   120.74371   120.74559   154.88460     0.00034     0.00007    -0.00019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.30105     4.31039    -0.87757     0.00087     0.00010     0.00001
  in kB       6.89105     6.90601    -1.40601     0.00139     0.00016     0.00002
  external pressure =        4.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.771E+02 0.208E-03 0.412E+01   0.900E+02 -.401E-15 -.491E+01   -.921E+01 -.101E-04 0.490E+00   -.148E-04 -.524E-04 0.104E-02
   0.386E+02 -.668E+02 0.412E+01   -.450E+02 0.780E+02 -.491E+01   0.461E+01 -.798E+01 0.490E+00   -.217E-03 0.336E-03 0.112E-02
   0.386E+02 0.668E+02 0.412E+01   -.450E+02 -.780E+02 -.491E+01   0.461E+01 0.798E+01 0.490E+00   0.231E-03 0.325E-03 0.118E-02
   -.118E-01 0.495E-02 -.878E+01   0.140E-01 0.147E-16 0.147E+02   0.203E-02 0.851E-03 -.505E+01   0.379E-06 -.474E-02 0.352E-02
 -----------------------------------------------------------------------------------------------
   0.781E-03 0.420E-02 0.358E+01   -.572E-16 -.387E-15 -.178E-14   -.120E-02 0.347E-03 -.359E+01   -.210E-06 -.413E-02 0.685E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.683806      0.000042     -0.296019
      4.53013      5.81383      5.00000        -1.843776      3.193589     -0.296041
      4.53013      4.18617      5.00000        -1.844389     -3.194587     -0.296082
      5.00000      5.00000      5.05706         0.004358      0.000956      0.888142
 -----------------------------------------------------------------------------------
    total drift:                               -0.000418      0.000413     -0.000024


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98522104 eV

  energy  without entropy=      -18.98522104  energy(sigma->0) =      -18.98522104
 d Force =-0.3284123E-02[-0.445E-02,-0.212E-02]  d Energy =-0.3305652E-02 0.215E-04
 d Force =-0.7517504E-01[-0.736E-01,-0.768E-01]  d Ewald  =-0.7517416E-01-0.883E-06
 


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


    POTLOK:  cpu time      1.8032: real time      1.8032


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


 stress matrix after NEB project (eV)
      4.30105      0.00087      0.00001
      0.00087      4.31039      0.00010
      0.00001      0.00010     -0.87757
  FORCES: max atom, RMS     0.888153    0.444077
  FORCE total and by dimension    0.888153    0.888142
  Stress total and by dimension    6.152123    4.310389


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


      MLFF:  cpu time      0.0296: real time      0.0302
    WAVPRE:  cpu time      0.3361: real time      0.3362
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0068: real time      0.0068
     LOOP+:  cpu time     32.4404: real time     32.4506


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




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


    POTLOK:  cpu time      1.6488: real time      1.6494
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2842: real time      0.2848
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0854: real time      0.0854
    MIXING:  cpu time      0.0780: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time      2.2675: real time      2.2687

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9701661E-02  (-0.4682308E-01)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3561208 magnetization 

 Broyden mixing:
  rms(total) = 0.10052E-01    rms(broyden)= 0.95724E-02
  rms(prec ) = 0.12306E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.72129246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64436994
  PAW double counting   =       684.39911671     -686.13688354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.03534203
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99492172 eV

  energy without entropy =      -18.99492172  energy(sigma->0) =      -18.99492172


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




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


    POTLOK:  cpu time      1.6413: real time      1.6413
    SETDIJ:  cpu time      0.1708: real time      0.1713
     EDDAV:  cpu time      0.2821: real time      0.2821
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0852: real time      0.0852
    MIXING:  cpu time      0.0783: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      2.2578: real time      2.2585

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1672492E-04  (-0.3196349E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563562 magnetization 

 Broyden mixing:
  rms(total) = 0.74282E-02    rms(broyden)= 0.74123E-02
  rms(prec ) = 0.93086E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9461
  0.9461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.66733423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64136154
  PAW double counting   =       684.23059863     -685.96733757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.08730302
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99490500 eV

  energy without entropy =      -18.99490500  energy(sigma->0) =      -18.99490500


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




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


    POTLOK:  cpu time      1.6121: real time      1.6127
    SETDIJ:  cpu time      0.1713: real time      0.1713
     EDDAV:  cpu time      0.3721: real time      0.3721
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0848
    MIXING:  cpu time      0.0788: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time      2.3191: real time      2.3198

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8267596E-04  (-0.2011889E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563719 magnetization 

 Broyden mixing:
  rms(total) = 0.33099E-02    rms(broyden)= 0.33090E-02
  rms(prec ) = 0.42631E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5083
  0.9867  2.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.66340524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64107606
  PAW double counting   =       683.94726221     -685.68362091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09124410
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99482232 eV

  energy without entropy =      -18.99482232  energy(sigma->0) =      -18.99482232


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




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


    POTLOK:  cpu time      1.6073: real time      1.6076
    SETDIJ:  cpu time      0.1719: real time      0.1719
     EDDAV:  cpu time      0.3698: real time      0.3698
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0844: real time      0.0846
    MIXING:  cpu time      0.0794: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      2.3129: real time      2.3134

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3050077E-05  (-0.1617849E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563570 magnetization 

 Broyden mixing:
  rms(total) = 0.93009E-03    rms(broyden)= 0.93005E-03
  rms(prec ) = 0.12706E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6811
  1.0078  2.0178  2.0178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.66236067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64094031
  PAW double counting   =       683.52742000     -685.26346414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09247054
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99482537 eV

  energy without entropy =      -18.99482537  energy(sigma->0) =      -18.99482537


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      1.5969: real time      1.5970
    SETDIJ:  cpu time      0.1710: real time      0.1710
     EDDAV:  cpu time      0.3702: real time      0.3706
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0848: real time      0.0848
    MIXING:  cpu time      0.0799: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      2.3028: real time      2.3033

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3859459E-05  (-0.1684021E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563725 magnetization 

 Broyden mixing:
  rms(total) = 0.38749E-03    rms(broyden)= 0.38612E-03
  rms(prec ) = 0.68451E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5483
  2.5414  1.6449  1.2158  0.7910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.66017441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64079186
  PAW double counting   =       683.31325824     -685.04920824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09459863
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99482151 eV

  energy without entropy =      -18.99482151  energy(sigma->0) =      -18.99482151


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      1.5919: real time      1.5925
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.4642: real time      0.4642
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0849: real time      0.0849
    MIXING:  cpu time      0.0802: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      2.3925: real time      2.3931

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2075969E-05  (-0.1140987E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563693 magnetization 

 Broyden mixing:
  rms(total) = 0.25180E-03    rms(broyden)= 0.25178E-03
  rms(prec ) = 0.45188E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6192
  2.3370  1.9224  1.9224  0.8509  1.0635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.65997004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64077966
  PAW double counting   =       683.27634189     -685.01226940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09481120
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99481944 eV

  energy without entropy =      -18.99481944  energy(sigma->0) =      -18.99481944


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




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


    POTLOK:  cpu time      1.5658: real time      1.5659
    SETDIJ:  cpu time      0.1709: real time      0.1709
     EDDAV:  cpu time      0.2740: real time      0.2740
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0804: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time      2.1708: real time      2.1709

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1023703E-04  (-0.1259877E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563673 magnetization 

 Broyden mixing:
  rms(total) = 0.67249E-04    rms(broyden)= 0.67241E-04
  rms(prec ) = 0.22433E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8506
  3.8270  2.5453  1.6509  1.1980  0.8403  1.0423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.66015146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64080992
  PAW double counting   =       683.36043652     -685.09640343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09463088
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99482967 eV

  energy without entropy =      -18.99482967  energy(sigma->0) =      -18.99482967


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      1.5555: real time      1.5561
    SETDIJ:  cpu time      0.1711: real time      0.1711
     EDDAV:  cpu time      0.3659: real time      0.3665
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0814: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time      2.2531: real time      2.2542

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9157877E-05  (-0.1293153E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563676 magnetization 

 Broyden mixing:
  rms(total) = 0.11531E-03    rms(broyden)= 0.11531E-03
  rms(prec ) = 0.15999E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0018
  4.0789  2.5725  2.5725  1.8764  1.0538  1.0283  0.8301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.65963086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64078788
  PAW double counting   =       683.37898473     -685.11496127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09512897
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99483883 eV

  energy without entropy =      -18.99483883  energy(sigma->0) =      -18.99483883


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      1.5650: real time      1.5650
    SETDIJ:  cpu time      0.1707: real time      0.1712
     EDDAV:  cpu time      0.3667: real time      0.3667
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0818: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time      2.2634: real time      2.2640

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1245012E-04  (-0.2033513E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563690 magnetization 

 Broyden mixing:
  rms(total) = 0.53936E-04    rms(broyden)= 0.53935E-04
  rms(prec ) = 0.67360E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1365
  6.1394  2.8899  2.5168  1.7647  1.0791  1.0791  0.8293  0.7941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.65877980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64072882
  PAW double counting   =       683.33789390     -685.07385190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09595195
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99485128 eV

  energy without entropy =      -18.99485128  energy(sigma->0) =      -18.99485128


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      1.5670: real time      1.5678
    SETDIJ:  cpu time      0.1706: real time      0.1706
     EDDAV:  cpu time      0.3669: real time      0.3670
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0825: real time      0.0825
    --------------------------------------------
      LOOP:  cpu time      2.2664: real time      2.2671

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1225937E-05  (-0.4045090E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563686 magnetization 

 Broyden mixing:
  rms(total) = 0.46875E-04    rms(broyden)= 0.46874E-04
  rms(prec ) = 0.58369E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1570
  6.5589  2.6679  2.6679  1.7285  1.7285  0.8306  1.1239  1.1239  0.9825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.65892928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64073890
  PAW double counting   =       683.34845083     -685.08441397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09580864
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99485251 eV

  energy without entropy =      -18.99485251  energy(sigma->0) =      -18.99485251


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      1.5696: real time      1.5696
    SETDIJ:  cpu time      0.1705: real time      0.1705
     EDDAV:  cpu time      0.4596: real time      0.4600
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0833: real time      0.0833
    --------------------------------------------
      LOOP:  cpu time      2.3625: real time      2.3630

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3094119E-05  (-0.1850410E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563679 magnetization 

 Broyden mixing:
  rms(total) = 0.19125E-04    rms(broyden)= 0.19124E-04
  rms(prec ) = 0.26813E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3375
  7.7186  3.9187  2.5056  2.5056  1.7932  0.8324  1.0703  1.0703  0.9799  0.9799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.65906191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64074974
  PAW double counting   =       683.36577747     -685.10174668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09568389
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99485560 eV

  energy without entropy =      -18.99485560  energy(sigma->0) =      -18.99485560


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      1.5819: real time      1.5819
    SETDIJ:  cpu time      0.1707: real time      0.1707
     EDDAV:  cpu time      0.3596: real time      0.3604
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      2.1123: real time      2.1130

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7923841E-06  (-0.3809125E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3563679 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.23086159
  Ewald energy   TEWEN  =       125.71334766
  -Hartree energ DENC   =      -372.65899343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.64074507
  PAW double counting   =       683.36303372     -685.09900199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.09574943
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99485640 eV

  energy without entropy =      -18.99485640  energy(sigma->0) =      -18.99485640


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.9764       2 -43.9771       3 -43.9771       4 -72.5014
 
 
 
 E-fermi :  -5.1273     XC(G=0):  -0.6553     alpha+bet : -0.1697

 val. band max:       -5.4075668493   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6362862418   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7712806075
 Fermi energy:        -5.1273131779

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3050      2.00000
      2     -12.1679      2.00000
      3     -12.1675      2.00000
      4      -5.4076      2.00000
      5      -0.6363      0.00000
      6       0.8477      0.00000
      7       0.9248      0.00000
      8       0.9305      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.366  -4.084   0.000  -0.001   0.016
 -4.084  -6.963   0.000  -0.002   0.032
  0.000   0.000  -0.325   0.000   0.000
 -0.001  -0.002   0.000  -0.326  -0.002
  0.016   0.032   0.000  -0.002  -0.293
 total augmentation occupancy for first ion, spin component:           1
  4.115  -0.784   0.000   0.051  -0.751
 -0.784   0.176  -0.000  -0.011   0.139
  0.000  -0.000   0.018   0.000  -0.000
  0.051  -0.011   0.000   0.046  -0.006
 -0.751   0.139  -0.000  -0.006   0.138


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


    CHARGE:  cpu time      0.0873: real time      0.0873
    FORLOC:  cpu time      0.1276: real time      0.1276
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.1867: real time      0.1867
    FORCOR:  cpu time      1.6531: real time      1.6539
    FORHAR:  cpu time      0.3958: real time      0.3958
    MIXING:  cpu time      0.0843: real time      0.0843
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.23086     0.23086     0.23086
  Ewald      84.22105    84.22189   -42.72963    -0.00000     0.00000     0.00067
  Hartree   131.65852   131.65869   109.34168     0.00000     0.00000     0.00049
  E(xc)     -31.54020   -31.54023   -31.97026     0.00000     0.00000     0.00000
  Local    -277.15051  -277.14686  -165.99081    -0.00001    -0.00001    -0.00104
  n-local   -25.10201   -25.09920   -26.71889     0.00000    -0.00000     0.00022
  augment     1.18862     1.18856     2.20904     0.00000     0.00000     0.00001
  Kinetic   120.73636   120.73816   154.76881     0.00000     0.00000    -0.00014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.24270     4.25188    -0.85920     0.00000    -0.00001     0.00022
  in kB       6.79756     6.81227    -1.37659     0.00000    -0.00001     0.00036
  external pressure =        4.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.770E+02 0.187E-04 0.484E+01   0.899E+02 -.403E-15 -.575E+01   -.919E+01 0.342E-05 0.574E+00   -.708E-05 -.156E-04 -.113E-04
   0.385E+02 -.667E+02 0.484E+01   -.449E+02 0.778E+02 -.575E+01   0.459E+01 -.796E+01 0.574E+00   -.661E-05 -.320E-05 -.135E-04
   0.385E+02 0.667E+02 0.484E+01   -.449E+02 -.778E+02 -.575E+01   0.459E+01 0.796E+01 0.574E+00   0.131E-04 0.603E-05 -.909E-05
   -.118E-01 0.174E-03 -.103E+02   0.140E-01 -.128E-13 0.173E+02   0.201E-02 0.439E-04 -.593E+01   0.611E-05 -.176E-03 -.158E-03
 -----------------------------------------------------------------------------------------------
   0.806E-03 0.184E-03 0.421E+01   0.196E-14 0.101E-14 0.000E+00   -.120E-02 0.438E-04 -.421E+01   0.556E-05 -.189E-03 -.192E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.93973      5.00000      5.00000         3.641753     -0.000003     -0.344218
      4.53013      5.81383      5.00000        -1.823043      3.157649     -0.344260
      4.53013      4.18617      5.00000        -1.823056     -3.157677     -0.344260
      5.00000      5.00000      5.06706         0.004346      0.000032      1.032737
 -----------------------------------------------------------------------------------
    total drift:                               -0.000391      0.000040      0.000043


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.99485640 eV

  energy  without entropy=      -18.99485640  energy(sigma->0) =      -18.99485640
 d Force = 0.9604394E-02[ 0.103E-01, 0.888E-02]  d Energy = 0.9635359E-02-0.310E-04
 d Force = 0.1599067E+00[ 0.173E+00, 0.147E+00]  d Ewald  = 0.1599202E+00-0.135E-04
 


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


    POTLOK:  cpu time      1.8215: real time      1.8215


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


 stress matrix after NEB project (eV)
      4.24270      0.00000      0.00022
      0.00000      4.25188     -0.00001
      0.00022     -0.00001     -0.85920
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    6.067719    4.251882


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     31.8985: real time     31.9103
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   299516. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3463. kBytes
   fftplans                                :      94700. kBytes
   grid                                    :     169030. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       2311. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      239.839
                            User time (sec):      224.305
                          System time (sec):       15.534
                         Elapsed time (sec):      240.263
  
                   Maximum memory used (kb):      665392.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5483010
                          Major page faults:            2
                 Voluntary context switches:          911
