 vasp.6.5.1 10Mar25 (build Sep 27 2026 23:56:58) complex                         
 executed on              LinuxNV date 2026.11.13  12:58:23
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = NH3 VTST native dynamical matrix minimum
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -1E-8
   IBRION = 3
   POTIM = 0
   ICHAIN = 1
   NSW = 13
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 0
   NWRITE = 2

 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=    0.0008 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0116 (will be added to EATOM!!)
 
 
 POSCAR: H  N
  positions in direct lattice
  velocities in cartesian coordinates


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

 VTST: version 5.1, (04/25/25)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Quick-Min optimizer
 CHAIN: Read ICHAIN             1
 
 POSCAR: H  N
  positions in direct lattice
  velocities in cartesian coordinates
 CHAIN: Running the Dynamical Matrix
 


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


 ion  position               nearest neighbor table
   1  0.500  0.559  0.484-   4 1.02
   2  0.568  0.441  0.484-   4 1.02
   3  0.432  0.441  0.484-   4 1.02
   4  0.500  0.480  0.516-   1 1.02   3 1.02   2 1.02
 

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 :    1728.0000

  direct lattice vectors                    reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.559161630  0.483841954
     0.568191593  0.441052681  0.483840361
     0.431808408  0.441052682  0.483840362
     0.499999999  0.480422090  0.516119240

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

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

 
 
 KPOINTS: Gamma                                   

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083333333  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.083333333  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.083333333     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083333333  0.083333333  0.083333333

  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 = 884736
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6499
   dimension x,y,z NGX =    96 NGY =   96 NGZ =   96
   dimension x,y,z NGXF=   192 NGYF=  192 NGZF=  192
   support grid    NGXF=   192 NGYF=  192 NGZF=  192
   ions per type =               3   1
   NGX,Y,Z   is equivalent  to a cutoff of  13.30, 13.30, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.60, 26.60, 26.60 a.u.

 SYSTEM =  NH3 VTST native dynamical matrix minimum
 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  =  550.0 eV  40.42 Ry    6.36 a.u.  22.95 22.95 22.95*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    150;   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
 Ionic relaxation
   EDIFFG = -.1E-07   stopping-criterion for IOM
   NSW    =     13    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     13    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
   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=  -0.329E-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-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     432.00      2915.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.272850  0.515611  1.012913  0.074447
  Thomas-Fermi vector in A             =   1.113822
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= false  ! write potential to hdf5 file
   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

 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
   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)
 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  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 
 k-points in units of 2pi/SCALE and weight: Gamma                                   
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma                                   
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.55916163  0.48384195
   0.56819159  0.44105268  0.48384036
   0.43180841  0.44105268  0.48384036
   0.50000000  0.48042209  0.51611924
 
 position of ions in cartesian coordinates  (Angst):
   6.00000000  6.70993956  5.80610345
   6.81829912  5.29263217  5.80608433
   5.18170089  5.29263218  5.80608434
   5.99999998  5.76506508  6.19343088
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   50685

 maximum and minimum number of plane-waves per node :     50685    50685

 maximum number of plane-waves:     50685
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   22   IZMAX=   22
   IXMIN=  -22   IYMIN=  -22   IZMIN=  -22


 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   724376. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       9731. kBytes
   fftplans                                :     243296. kBytes
   grid                                    :     434847. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       6490. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 45   NGZ = 45
  (NGX  =192   NGY  =192   NGZ  =192)
  gives a total of  91125 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          6119 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.148
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0018: real time      0.0018


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




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


    POTLOK:  cpu time      0.1084: real time      0.1103
    SETDIJ:  cpu time      0.0958: real time      0.0997
     EDDAV:  cpu time      0.2928: real time      0.2935
       DOS:  cpu time      0.0003: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.4974: real time      0.5040

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3915848E+02  (-0.1898760E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -339.89723634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.55588402
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -77.79020313
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        39.15848126 eV

  energy without entropy =       39.15848126  energy(sigma->0) =       39.15848126


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




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


     EDDAV:  cpu time      0.0278: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0278: real time      0.0280

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5183486E+02  (-0.5183486E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -339.89723634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.55588402
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.62506515
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.67638076 eV

  energy without entropy =      -12.67638076  energy(sigma->0) =      -12.67638076


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




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


     EDDAV:  cpu time      0.0211: real time      0.0212
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0212: real time      0.0212

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9565778E+01  (-0.9565778E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -339.89723634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.55588402
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -139.19084330
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.24215890 eV

  energy without entropy =      -22.24215890  energy(sigma->0) =      -22.24215890


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




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


     EDDAV:  cpu time      0.0350: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0350: real time      0.0351

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3848343E+00  (-0.3848343E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -339.89723634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.55588402
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -139.57567757
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.62699318 eV

  energy without entropy =      -22.62699318  energy(sigma->0) =      -22.62699318


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




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


     EDDAV:  cpu time      0.0277: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2636: real time      0.2638
    MIXING:  cpu time      0.1269: real time      0.1270
    --------------------------------------------
      LOOP:  cpu time      0.4182: real time      0.4186

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1227639E-03  (-0.1227639E-03)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3966002 magnetization 

 Broyden mixing:
  rms(total) = 0.91006E+00    rms(broyden)= 0.90969E+00
  rms(prec ) = 0.11627E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -339.89723634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.55588402
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -139.57580034
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.62711594 eV

  energy without entropy =      -22.62711594  energy(sigma->0) =      -22.62711594


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




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


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0951: real time      0.0952
     EDDAV:  cpu time      0.0280: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1707: real time      0.1709
    MIXING:  cpu time      0.1716: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      0.5391: real time      0.5396

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2743634E+01  (-0.1205430E+01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3084503 magnetization 

 Broyden mixing:
  rms(total) = 0.42532E+00    rms(broyden)= 0.42524E+00
  rms(prec ) = 0.47960E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9808
  0.9808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -363.88577161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.93757515
  PAW double counting   =       348.93130817     -350.38763994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.98660776
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.88348182 eV

  energy without entropy =      -19.88348182  energy(sigma->0) =      -19.88348182


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




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


    POTLOK:  cpu time      0.0734: real time      0.0735
    SETDIJ:  cpu time      0.0946: real time      0.0947
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1715: real time      0.1719
    MIXING:  cpu time      0.1272: real time      0.1273
    --------------------------------------------
      LOOP:  cpu time      0.4944: real time      0.4952

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2135000E+00  (-0.1822925E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3000884 magnetization 

 Broyden mixing:
  rms(total) = 0.25913E+00    rms(broyden)= 0.25912E+00
  rms(prec ) = 0.29219E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7288
  1.0993  2.3584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -369.88042542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.32437367
  PAW double counting   =       448.97822137     -450.47961518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.12019040
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.66998179 eV

  energy without entropy =      -19.66998179  energy(sigma->0) =      -19.66998179


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




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


    POTLOK:  cpu time      0.0737: real time      0.0739
    SETDIJ:  cpu time      0.0947: real time      0.0947
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1789: real time      0.1791
    MIXING:  cpu time      0.1277: real time      0.1278
    --------------------------------------------
      LOOP:  cpu time      0.5030: real time      0.5035

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1353171E+00  (-0.1368088E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2977062 magnetization 

 Broyden mixing:
  rms(total) = 0.28276E-01    rms(broyden)= 0.28266E-01
  rms(prec ) = 0.47144E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3909
  2.2911  1.1172  0.7644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -376.78301135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.81666598
  PAW double counting   =       600.50820920     -602.04705102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.53713171
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53466473 eV

  energy without entropy =      -19.53466473  energy(sigma->0) =      -19.53466473


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




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


    POTLOK:  cpu time      0.0741: real time      0.0743
    SETDIJ:  cpu time      0.0947: real time      0.0947
     EDDAV:  cpu time      0.0281: real time      0.0281
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1749: real time      0.1751
    MIXING:  cpu time      0.1291: real time      0.1292
    --------------------------------------------
      LOOP:  cpu time      0.5009: real time      0.5014

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8011913E-03  (-0.2450807E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2967450 magnetization 

 Broyden mixing:
  rms(total) = 0.16759E-01    rms(broyden)= 0.16756E-01
  rms(prec ) = 0.33357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9149
  1.0301  1.0301  2.5001  3.0993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -377.36130312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82955766
  PAW double counting   =       590.23772178     -591.77368059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.97541581
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53546592 eV

  energy without entropy =      -19.53546592  energy(sigma->0) =      -19.53546592


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




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


    POTLOK:  cpu time      0.0929: real time      0.0931
    SETDIJ:  cpu time      0.0947: real time      0.0948
     EDDAV:  cpu time      0.0214: real time      0.0214
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1975: real time      0.1977
    MIXING:  cpu time      0.1302: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time      0.5368: real time      0.5374

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2740695E-03  (-0.6199803E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2965919 magnetization 

 Broyden mixing:
  rms(total) = 0.80793E-02    rms(broyden)= 0.80788E-02
  rms(prec ) = 0.15026E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7835
  3.1280  2.4106  1.0924  1.0924  1.1944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -378.78431119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88003424
  PAW double counting   =       581.04244494     -582.57255121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.60901094
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53573999 eV

  energy without entropy =      -19.53573999  energy(sigma->0) =      -19.53573999


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




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


    POTLOK:  cpu time      0.0733: real time      0.0735
    SETDIJ:  cpu time      0.0945: real time      0.0946
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1980: real time      0.1984
    MIXING:  cpu time      0.1503: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      0.5438: real time      0.5446

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4276313E-02  (-0.1602176E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2959854 magnetization 

 Broyden mixing:
  rms(total) = 0.45507E-02    rms(broyden)= 0.45487E-02
  rms(prec ) = 0.10501E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9763
  3.9806  2.6849  2.0555  1.1690  0.9839  0.9839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -379.16778762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89280650
  PAW double counting   =       583.90178646     -585.43378450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.24069131
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54001630 eV

  energy without entropy =      -19.54001630  energy(sigma->0) =      -19.54001630


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




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


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0941: real time      0.0942
     EDDAV:  cpu time      0.0215: real time      0.0215
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1836: real time      0.1838
    MIXING:  cpu time      0.1355: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      0.5104: real time      0.5110

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5136217E-02  (-0.1827335E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2964711 magnetization 

 Broyden mixing:
  rms(total) = 0.25468E-02    rms(broyden)= 0.25465E-02
  rms(prec ) = 0.52521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0778
  4.7228  3.1345  2.4292  1.1443  1.1443  0.9136  1.0557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -379.25336941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88055845
  PAW double counting   =       581.98140340     -583.51211564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.14928348
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54515252 eV

  energy without entropy =      -19.54515252  energy(sigma->0) =      -19.54515252


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




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


    POTLOK:  cpu time      0.0751: real time      0.0753
    SETDIJ:  cpu time      0.0936: real time      0.0936
     EDDAV:  cpu time      0.0217: real time      0.0217
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1813: real time      0.1815
    MIXING:  cpu time      0.1358: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      0.5075: real time      0.5080

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2423951E-02  (-0.5458539E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962198 magnetization 

 Broyden mixing:
  rms(total) = 0.28896E-02    rms(broyden)= 0.28893E-02
  rms(prec ) = 0.40522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2345
  5.8006  3.1676  2.5536  2.2453  1.1877  1.0242  1.0242  0.8726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -379.37530238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88368255
  PAW double counting   =       584.47365209     -586.00545891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.03180398
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54757647 eV

  energy without entropy =      -19.54757647  energy(sigma->0) =      -19.54757647


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




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


    POTLOK:  cpu time      0.0735: real time      0.0737
    SETDIJ:  cpu time      0.0937: real time      0.0938
     EDDAV:  cpu time      0.0282: real time      0.0282
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1843: real time      0.1845
    MIXING:  cpu time      0.1845: real time      0.1846
    --------------------------------------------
      LOOP:  cpu time      0.5642: real time      0.5649

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1730170E-02  (-0.3548853E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2960788 magnetization 

 Broyden mixing:
  rms(total) = 0.12195E-02    rms(broyden)= 0.12191E-02
  rms(prec ) = 0.19639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2983
  6.7069  3.7314  2.5398  2.2861  1.3331  1.0983  1.0983  0.9453  0.9453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -379.35489482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87877628
  PAW double counting   =       583.09016577     -584.62131761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04969042
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54930664 eV

  energy without entropy =      -19.54930664  energy(sigma->0) =      -19.54930664


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




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


    POTLOK:  cpu time      0.0739: real time      0.0741
    SETDIJ:  cpu time      0.0950: real time      0.0951
     EDDAV:  cpu time      0.0277: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1833: real time      0.1835
    MIXING:  cpu time      0.1417: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      0.5218: real time      0.5225

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3353526E-03  (-0.4274342E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962176 magnetization 

 Broyden mixing:
  rms(total) = 0.46102E-03    rms(broyden)= 0.46084E-03
  rms(prec ) = 0.10209E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2990
  7.0468  3.9467  2.5996  2.3489  1.7800  1.3102  1.1323  0.9633  0.9633  0.8993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -379.31624889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87633389
  PAW double counting   =       583.11161264     -584.64253083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08646297
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54964199 eV

  energy without entropy =      -19.54964199  energy(sigma->0) =      -19.54964199


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




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


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0945: real time      0.0947
     EDDAV:  cpu time      0.0214: real time      0.0214
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1710: real time      0.1712
    MIXING:  cpu time      0.1413: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      0.5026: real time      0.5032

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2651347E-03  (-0.1731723E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962179 magnetization 

 Broyden mixing:
  rms(total) = 0.34493E-03    rms(broyden)= 0.34491E-03
  rms(prec ) = 0.61757E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4371
  7.9836  4.5714  3.0965  2.4521  2.2005  1.2926  1.2926  1.0467  1.0467  0.9127
  0.9127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -379.31032378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87572586
  PAW double counting   =       582.92518868     -584.45611443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09203762
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54990712 eV

  energy without entropy =      -19.54990712  energy(sigma->0) =      -19.54990712


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




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


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0956: real time      0.0957
     EDDAV:  cpu time      0.0280: real time      0.0281
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2002: real time      0.2004
    MIXING:  cpu time      0.1450: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      0.5427: real time      0.5432

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8964711E-04  (-0.3847502E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961954 magnetization 

 Broyden mixing:
  rms(total) = 0.21328E-03    rms(broyden)= 0.21326E-03
  rms(prec ) = 0.34615E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5827
  8.6613  5.4091  3.4466  2.8867  2.3698  1.7672  1.4040  1.1871  1.0209  1.0209
  0.9094  0.9094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -379.31660183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87598741
  PAW double counting   =       582.93860156     -584.46961784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08602024
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54999677 eV

  energy without entropy =      -19.54999677  energy(sigma->0) =      -19.54999677


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




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


    POTLOK:  cpu time      0.0748: real time      0.0749
    SETDIJ:  cpu time      0.0947: real time      0.0948
     EDDAV:  cpu time      0.0214: real time      0.0214
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1727: real time      0.1729
    MIXING:  cpu time      0.1534: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      0.5171: real time      0.5176

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6149799E-04  (-0.2920748E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962106 magnetization 

 Broyden mixing:
  rms(total) = 0.13532E-03    rms(broyden)= 0.13532E-03
  rms(prec ) = 0.18747E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6276
  9.0319  5.8337  3.9912  2.5972  2.5972  2.2705  1.4424  1.4424  1.1440  0.9904
  0.9904  0.9134  0.9134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -379.31404082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87581468
  PAW double counting   =       583.01962386     -584.55061300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08849714
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.55005827 eV

  energy without entropy =      -19.55005827  energy(sigma->0) =      -19.55005827


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




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


    POTLOK:  cpu time      0.1072: real time      0.1076
    SETDIJ:  cpu time      0.0945: real time      0.0946
     EDDAV:  cpu time      0.0214: real time      0.0214
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2043: real time      0.2045
    MIXING:  cpu time      0.1491: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      0.5765: real time      0.5773

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1860984E-04  (-0.8401549E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961980 magnetization 

 Broyden mixing:
  rms(total) = 0.43667E-04    rms(broyden)= 0.43659E-04
  rms(prec ) = 0.71790E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6812
  9.5318  6.3296  4.3466  3.1007  2.5138  2.3649  1.8156  1.3568  1.2707  1.1012
  0.9799  0.9799  0.9226  0.9226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -379.32063658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87610594
  PAW double counting   =       583.02651969     -584.55752661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08219348
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.55007688 eV

  energy without entropy =      -19.55007688  energy(sigma->0) =      -19.55007688


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




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


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0944: real time      0.0945
     EDDAV:  cpu time      0.0210: real time      0.0210
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1673: real time      0.1675
    MIXING:  cpu time      0.1518: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      0.5080: real time      0.5085

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5393919E-05  (-0.2057846E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961980 magnetization 

 Broyden mixing:
  rms(total) = 0.43317E-04    rms(broyden)= 0.43310E-04
  rms(prec ) = 0.55884E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6474
  9.7005  6.5123  4.4568  3.2380  2.5736  2.4324  1.7476  1.7476  1.3079  1.1792
  0.9891  0.9891  0.9151  0.9151  1.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -379.31955023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87602805
  PAW double counting   =       583.02237821     -584.55339504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08319743
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.55008227 eV

  energy without entropy =      -19.55008227  energy(sigma->0) =      -19.55008227


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




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


    POTLOK:  cpu time      0.0735: real time      0.0736
    SETDIJ:  cpu time      0.0948: real time      0.0949
     EDDAV:  cpu time      0.0278: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1701: real time      0.1703
    MIXING:  cpu time      0.1555: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      0.5219: real time      0.5224

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2078747E-05  (-0.5842484E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962022 magnetization 

 Broyden mixing:
  rms(total) = 0.13080E-04    rms(broyden)= 0.13071E-04
  rms(prec ) = 0.19401E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7054
  9.8403  6.7290  4.8360  3.6822  3.0258  2.3995  2.3995  1.6033  1.6033  1.1941
  1.1941  0.9966  0.9966  0.9143  0.9143  0.9577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -379.31848143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87597875
  PAW double counting   =       583.01877886     -584.54978266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08423204
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.55008435 eV

  energy without entropy =      -19.55008435  energy(sigma->0) =      -19.55008435


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0948: real time      0.0949
     EDDAV:  cpu time      0.0212: real time      0.0213
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1680: real time      0.1681
    MIXING:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      0.5161: real time      0.5168

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1109578E-05  (-0.1929415E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962019 magnetization 

 Broyden mixing:
  rms(total) = 0.81102E-05    rms(broyden)= 0.81098E-05
  rms(prec ) = 0.10468E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6806
  9.8798  6.8056  4.9644  3.9961  2.9407  2.7274  2.3358  1.9051  1.6076  1.3962
  1.1414  1.0827  1.0065  1.0065  0.9166  0.9166  0.9407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -379.31887137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87600835
  PAW double counting   =       583.02090208     -584.55190864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08387005
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.55008546 eV

  energy without entropy =      -19.55008546  energy(sigma->0) =      -19.55008546


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0737
    SETDIJ:  cpu time      0.0950: real time      0.0950
     EDDAV:  cpu time      0.0211: real time      0.0211
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1897: real time      0.1899

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3717630E-06  (-0.5218954E-09)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962019 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.37440649
  -Hartree energ DENC   =      -379.31883008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87600388
  PAW double counting   =       583.02014740     -584.55115539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08390580
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.55008583 eV

  energy without entropy =      -19.55008583  energy(sigma->0) =      -19.55008583


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1490       2 -43.1490       3 -43.1490       4 -72.7437
 
 
 
 E-fermi :  -5.8439     XC(G=0):  -0.3887     alpha+bet : -0.0982

 val. band max:       -6.1074206234   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7506666059   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      5.3567540175
 Fermi energy:        -5.8438759598

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0775      2.00000
      2     -11.1786      2.00000
      3     -11.1785      2.00000
      4      -6.1074      2.00000
      5      -0.7507      0.00000
      6       0.3745      0.00000
      7       0.6227      0.00000
      8       0.6260      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.360  -4.071   0.012  -0.004   0.000
 -4.071  -6.938   0.024  -0.009   0.000
  0.012   0.024  -0.307  -0.008   0.000
 -0.004  -0.009  -0.008  -0.328  -0.000
  0.000   0.000   0.000  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.615  -0.681  -0.546   0.213  -0.000
 -0.681   0.158   0.103  -0.044   0.000
 -0.546   0.103   0.085  -0.025   0.000
  0.213  -0.044  -0.025   0.038  -0.000
 -0.000   0.000   0.000  -0.000   0.015


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


    CHARGE:  cpu time      0.3174: real time      0.3178
    FORLOC:  cpu time      0.0288: real time      0.0288
    FORNL :  cpu time      0.0223: real time      0.0223
    STRESS:  cpu time      0.2332: real time      0.2333
    FORCOR:  cpu time      0.0905: real time      0.0906
    FORHAR:  cpu time      0.0253: real time      0.0253
    MIXING:  cpu time      0.1617: real time      0.1619
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      67.68472    67.68361    -5.99396     0.00000     0.00155     0.00000
  Hartree   131.15321   131.15231   117.01309     0.00000     0.00123    -0.00000
  E(xc)     -30.79245   -30.79246   -31.04424     0.00000     0.00000    -0.00000
  Local    -267.53570  -267.53375  -200.68042    -0.00000    -0.00280     0.00000
  n-local   -21.89617   -21.89640   -23.92641    -0.00000     0.00007    -0.00000
  augment     1.18075     1.18054     1.76898    -0.00000    -0.00000    -0.00000
  Kinetic   120.02897   120.03026   142.67786    -0.00000    -0.00025     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04308    -0.04229    -0.05149     0.00000    -0.00020     0.00000
  in kB      -0.03994    -0.03921    -0.04774     0.00000    -0.00019     0.00000
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.120E-05 -.662E+02 0.236E+02   0.126E-05 0.729E+02 -.261E+02   -.154E-06 -.670E+01 0.251E+01   0.523E-08 -.106E-04 0.138E-04
   -.574E+02 0.331E+02 0.236E+02   0.632E+02 -.365E+02 -.261E+02   -.580E+01 0.335E+01 0.251E+01   -.912E-05 0.539E-05 0.137E-04
   0.574E+02 0.331E+02 0.236E+02   -.632E+02 -.365E+02 -.261E+02   0.580E+01 0.335E+01 0.251E+01   0.912E-05 0.539E-05 0.137E-04
   -.186E-05 -.204E-02 -.489E+02   0.310E-05 0.204E-02 0.784E+02   0.362E-06 -.819E-03 -.294E+02   0.604E-07 0.166E-05 0.108E-03
 -----------------------------------------------------------------------------------------------
   -.110E-05 0.136E-02 0.219E+02   0.110E-13 0.757E-14 0.000E+00   0.101E-05 -.152E-02 -.219E+02   0.666E-07 0.185E-05 0.149E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70994      5.80610        -0.000000      0.000504      0.000114
      6.81830      5.29263      5.80608        -0.000209      0.000137      0.000272
      5.18170      5.29263      5.80608         0.000208      0.000136      0.000271
      6.00000      5.76507      6.19343         0.000002     -0.000776     -0.000657
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000158     -0.000085


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.55008583 eV

  energy  without entropy=      -19.55008583  energy(sigma->0) =      -19.55008583
 


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


    POTLOK:  cpu time      0.2185: real time      0.2186


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000000865953       6.709939561154130       5.806103450469863
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.818299121771020       5.292632173964790       5.806084332477894
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.181700894867959       5.292632182657144       5.806084339647498
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999982495069       5.765065082223771       6.193430877404808
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
      -0.000000074566268       0.000503873316155       0.000114225982730
      -0.000209461416906       0.000136672560759       0.000271922873068
       0.000207870776828       0.000135841305475       0.000271098474028
       0.000001665206346      -0.000776387182388      -0.000657247329826
DYMAT: ******************************
DYMAT: DISPLACEMENT        0  0
DYMAT: ENERGY                  -19.550086
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  1  1
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  2  2
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  3  3
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  1  4
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  2  5
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  3  6
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  1  7
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  2  8
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  3  9
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  1 10
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  2 11
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  3 12
DYMAT: LEAVING
 stress matrix after NEB project (eV)
     -0.04308      0.00000      0.00000
      0.00000     -0.04229     -0.00020
      0.00000     -0.00020     -0.05149
  FORCES: max atom, RMS     0.001017    0.000627
  FORCE total and by dimension    0.001254    0.000776
  Stress total and by dimension    0.079344    0.051492


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


      MLFF:  cpu time      0.0007: real time      0.0037
    WAVPRE:  cpu time      0.3945: real time      0.3950
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.0117: real time      0.0117
     LOOP+:  cpu time     11.7712: real time     11.7963


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




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


    POTLOK:  cpu time      0.0733: real time      0.0735
    SETDIJ:  cpu time      0.0947: real time      0.0950
     EDDAV:  cpu time      0.0211: real time      0.0211
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1689: real time      0.1691
    MIXING:  cpu time      0.1671: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      0.5253: real time      0.5260

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6985794E-03  (-0.7648606E-02)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961673 magnetization 

 Broyden mixing:
  rms(total) = 0.78370E-02    rms(broyden)= 0.78248E-02
  rms(prec ) = 0.84800E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.36664333
  -Hartree energ DENC   =      -379.31431038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87578675
  PAW double counting   =       583.02116829     -584.55217574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.07974681
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54938688 eV

  energy without entropy =      -19.54938688  energy(sigma->0) =      -19.54938688


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




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


    POTLOK:  cpu time      0.0736: real time      0.0738
    SETDIJ:  cpu time      0.0950: real time      0.0951
     EDDAV:  cpu time      0.0293: real time      0.0293
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2204: real time      0.2206
    MIXING:  cpu time      0.1689: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      0.5872: real time      0.5878

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6547453E-04  (-0.6700129E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961899 magnetization 

 Broyden mixing:
  rms(total) = 0.50476E-02    rms(broyden)= 0.50458E-02
  rms(prec ) = 0.55254E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0386
  2.0386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.36664333
  -Hartree energ DENC   =      -379.31147777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87561030
  PAW double counting   =       582.99802141     -584.52898887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08250843
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54945236 eV

  energy without entropy =      -19.54945236  energy(sigma->0) =      -19.54945236


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




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


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0945: real time      0.0946
     EDDAV:  cpu time      0.0347: real time      0.0347
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1966: real time      0.1967
    MIXING:  cpu time      0.1696: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time      0.5691: real time      0.5696

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1011588E-04  (-0.5030545E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961854 magnetization 

 Broyden mixing:
  rms(total) = 0.87792E-03    rms(broyden)= 0.87749E-03
  rms(prec ) = 0.10472E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7218
  0.9813  2.4623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.36664333
  -Hartree energ DENC   =      -379.31250329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87566040
  PAW double counting   =       582.98059876     -584.51157155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08153780
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54946247 eV

  energy without entropy =      -19.54946247  energy(sigma->0) =      -19.54946247


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




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


    POTLOK:  cpu time      0.0735: real time      0.0736
    SETDIJ:  cpu time      0.0947: real time      0.0948
     EDDAV:  cpu time      0.0346: real time      0.0347
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1950: real time      0.1952
    MIXING:  cpu time      0.1915: real time      0.1918
    --------------------------------------------
      LOOP:  cpu time      0.5894: real time      0.5902

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1280130E-05  (-0.4413061E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961870 magnetization 

 Broyden mixing:
  rms(total) = 0.36735E-03    rms(broyden)= 0.36731E-03
  rms(prec ) = 0.51220E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6191
  2.6030  1.1271  1.1271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.36664333
  -Hartree energ DENC   =      -379.31233960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87564988
  PAW double counting   =       582.97600432     -584.50697245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08169692
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54946375 eV

  energy without entropy =      -19.54946375  energy(sigma->0) =      -19.54946375


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




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


    POTLOK:  cpu time      0.0914: real time      0.0916
    SETDIJ:  cpu time      0.0948: real time      0.0949
     EDDAV:  cpu time      0.0212: real time      0.0212
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1983: real time      0.1985
    MIXING:  cpu time      0.1722: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      0.5779: real time      0.5785

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3033736E-05  (-0.8302212E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961882 magnetization 

 Broyden mixing:
  rms(total) = 0.15541E-03    rms(broyden)= 0.15540E-03
  rms(prec ) = 0.25497E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6471
  2.5967  0.9977  1.3224  1.6715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.36664333
  -Hartree energ DENC   =      -379.31206956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87563446
  PAW double counting   =       582.97619960     -584.50716619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08195609
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54946679 eV

  energy without entropy =      -19.54946679  energy(sigma->0) =      -19.54946679


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




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


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0949: real time      0.0950
     EDDAV:  cpu time      0.0211: real time      0.0211
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1973: real time      0.1974
    MIXING:  cpu time      0.2056: real time      0.2057
    --------------------------------------------
      LOOP:  cpu time      0.5925: real time      0.5930

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4807014E-05  (-0.5853688E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961878 magnetization 

 Broyden mixing:
  rms(total) = 0.60521E-04    rms(broyden)= 0.60507E-04
  rms(prec ) = 0.13807E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8575
  2.8124  2.3505  1.9638  1.0058  1.1553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.36664333
  -Hartree energ DENC   =      -379.31206391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87563164
  PAW double counting   =       582.97707772     -584.50804590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08196214
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54947159 eV

  energy without entropy =      -19.54947159  energy(sigma->0) =      -19.54947159


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




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


    POTLOK:  cpu time      0.0736: real time      0.0738
    SETDIJ:  cpu time      0.0952: real time      0.0953
     EDDAV:  cpu time      0.0212: real time      0.0212
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2026: real time      0.2027
    MIXING:  cpu time      0.1756: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      0.5682: real time      0.5687

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7764333E-05  (-0.6966144E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961872 magnetization 

 Broyden mixing:
  rms(total) = 0.40848E-04    rms(broyden)= 0.40843E-04
  rms(prec ) = 0.68708E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8574
  3.6053  2.5541  1.5318  1.5318  0.9607  0.9607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.36664333
  -Hartree energ DENC   =      -379.31208364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87562817
  PAW double counting   =       582.97637019     -584.50733815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08194694
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54947936 eV

  energy without entropy =      -19.54947936  energy(sigma->0) =      -19.54947936


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




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


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0947: real time      0.0950
     EDDAV:  cpu time      0.0349: real time      0.0349
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1996: real time      0.1998
    MIXING:  cpu time      0.1769: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time      0.5797: real time      0.5805

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2116290E-05  (-0.7940677E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961875 magnetization 

 Broyden mixing:
  rms(total) = 0.24819E-04    rms(broyden)= 0.24818E-04
  rms(prec ) = 0.47826E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0633
  4.5992  2.6613  2.2517  1.6563  1.2907  0.9618  1.0221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.36664333
  -Hartree energ DENC   =      -379.31196570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87562060
  PAW double counting   =       582.97619625     -584.50716308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08206054
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54948147 eV

  energy without entropy =      -19.54948147  energy(sigma->0) =      -19.54948147


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




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


    POTLOK:  cpu time      0.0733: real time      0.0735
    SETDIJ:  cpu time      0.0946: real time      0.0947
     EDDAV:  cpu time      0.0213: real time      0.0213
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1969: real time      0.1970
    MIXING:  cpu time      0.1789: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      0.5650: real time      0.5656

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3605349E-05  (-0.2716349E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961877 magnetization 

 Broyden mixing:
  rms(total) = 0.14829E-04    rms(broyden)= 0.14829E-04
  rms(prec ) = 0.23110E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1294
  5.0919  3.0645  2.5724  1.5906  1.5906  0.9643  1.0806  1.0806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.36664333
  -Hartree energ DENC   =      -379.31183191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87561116
  PAW double counting   =       582.97588310     -584.50684962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08218882
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54948508 eV

  energy without entropy =      -19.54948508  energy(sigma->0) =      -19.54948508


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




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


    POTLOK:  cpu time      0.0735: real time      0.0737
    SETDIJ:  cpu time      0.0947: real time      0.0947
     EDDAV:  cpu time      0.0345: real time      0.0345
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2027: real time      0.2029

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9046267E-06  (-0.3713426E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961877 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.36664333
  -Hartree energ DENC   =      -379.31189884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87561462
  PAW double counting   =       582.97611055     -584.50707815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08212517
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54948598 eV

  energy without entropy =      -19.54948598  energy(sigma->0) =      -19.54948598


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1482       2 -43.1444       3 -43.1540       4 -72.7438
 
 
 
 E-fermi :  -5.8434     XC(G=0):  -0.3929     alpha+bet : -0.0982

 val. band max:       -6.1073775158   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7503510037   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      5.3570265121
 Fermi energy:        -5.8434361087

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0773      2.00000
      2     -11.2186      2.00000
      3     -11.1378      2.00000
      4      -6.1074      2.00000
      5      -0.7504      0.00000
      6       0.3634      0.00000
      7       0.6203      0.00000
      8       0.6266      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.360  -4.071   0.012  -0.004   0.000
 -4.071  -6.938   0.024  -0.009   0.000
  0.012   0.024  -0.307  -0.008   0.000
 -0.004  -0.009  -0.008  -0.328  -0.000
  0.000   0.000   0.000  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.614  -0.681  -0.546   0.213  -0.009
 -0.681   0.158   0.103  -0.044   0.001
 -0.546   0.103   0.085  -0.025   0.001
  0.213  -0.044  -0.025   0.038  -0.000
 -0.009   0.001   0.001  -0.000   0.015


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


    CHARGE:  cpu time      0.3332: real time      0.3335
    FORLOC:  cpu time      0.0276: real time      0.0277
    FORNL :  cpu time      0.0223: real time      0.0223
    STRESS:  cpu time      0.2364: real time      0.2367
    FORCOR:  cpu time      0.0905: real time      0.0908
    FORHAR:  cpu time      0.0253: real time      0.0253
    MIXING:  cpu time      0.1813: real time      0.1814
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      67.69938    67.66448    -5.99725     0.98694     0.00956    -0.39119
  Hartree   131.15389   131.14772   117.01012     0.22659     0.00201    -0.09560
  E(xc)     -30.79195   -30.79208   -31.04384     0.00531     0.00002    -0.00238
  Local    -267.54710  -267.51575  -200.67422    -1.00879    -0.00891     0.40190
  n-local   -21.89549   -21.89486   -23.92534    -0.00245    -0.00031     0.00859
  augment     1.18063     1.18060     1.76895    -0.00384    -0.00004     0.00176
  Kinetic   120.02274   120.03145   142.67621    -0.27940    -0.00120     0.10768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04430    -0.04483    -0.05179    -0.07564     0.00113     0.03076
  in kB      -0.04107    -0.04157    -0.04802    -0.07013     0.00105     0.02852
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.993E+00 -.662E+02 0.236E+02   0.103E+01 0.729E+02 -.261E+02   -.122E+00 -.670E+01 0.251E+01   0.202E-04 -.107E-04 0.682E-05
   -.573E+02 0.331E+02 0.236E+02   0.631E+02 -.365E+02 -.261E+02   -.580E+01 0.334E+01 0.252E+01   0.237E-05 0.777E-05 0.317E-05
   0.574E+02 0.331E+02 0.236E+02   -.632E+02 -.364E+02 -.261E+02   0.580E+01 0.336E+01 0.251E+01   0.193E-04 0.468E-05 0.929E-05
   0.865E+00 -.176E-01 -.489E+02   -.101E+01 0.227E-01 0.784E+02   0.225E+00 -.247E-02 -.294E+02   0.908E-04 0.131E-04 0.243E-04
 -----------------------------------------------------------------------------------------------
   -.103E+00 -.353E-03 0.219E+02   -.600E-14 0.106E-13 -.142E-13   0.103E+00 0.168E-03 -.219E+02   0.133E-03 0.148E-04 0.435E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.01500      6.70994      5.80610        -0.079887     -0.002455      0.001347
      6.81830      5.29263      5.80608        -0.000007     -0.046289      0.018857
      5.18170      5.29263      5.80608         0.000440      0.046083     -0.018714
      6.00000      5.76507      6.19343         0.079454      0.002661     -0.001490
 -----------------------------------------------------------------------------------
    total drift:                               -0.000052     -0.000169     -0.000033


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.54948598 eV

  energy  without entropy=      -19.54948598  energy(sigma->0) =      -19.54948598
 d Force =-0.5991516E-03[-0.120E-02,-0.112E-08]  d Energy =-0.5998492E-03 0.698E-06
 d Force = 0.7761964E-02[ 0.155E-01, 0.190E-07]  d Ewald  = 0.7763158E-02-0.119E-05
 


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


    POTLOK:  cpu time      0.2189: real time      0.2191


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.015000000865952       6.709939561154130       5.806103450469863
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.818299121771020       5.292632173964790       5.806084332477894
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.181700894867959       5.292632182657144       5.806084339647498
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999982495069       5.765065082223771       6.193430877404808
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
      -0.079886803674751      -0.002455116250308       0.001347395715589
      -0.000007014758071      -0.046288810367381       0.018856616865341
       0.000440141837532       0.046083056242837      -0.018713665252211
       0.079453676595290       0.002660870374852      -0.001490347328718
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  1  1
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  2  2
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  3  3
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  1  4
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  2  5
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  3  6
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  1  7
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  2  8
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  3  9
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  1 10
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  2 11
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  3 12
DYMAT: LEAVING
 stress matrix after NEB project (eV)
     -0.04430     -0.07564      0.03076
     -0.07564     -0.04483      0.00113
      0.03076      0.00113     -0.05179
  FORCES: max atom, RMS     0.079936    0.066491
  FORCE total and by dimension    0.132982    0.079887
  Stress total and by dimension    0.141386    0.075636


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


      MLFF:  cpu time      0.0006: real time      0.0013
    WAVPRE:  cpu time      0.4261: real time      0.4265
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0121: real time      0.0121
     LOOP+:  cpu time      7.0881: real time      7.0973


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




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


    POTLOK:  cpu time      0.0733: real time      0.0736
    SETDIJ:  cpu time      0.0947: real time      0.0948
     EDDAV:  cpu time      0.0214: real time      0.0214
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2083: real time      0.2085
    MIXING:  cpu time      0.1672: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      0.5651: real time      0.5658

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3213211E-02  (-0.1680614E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2935714 magnetization 

 Broyden mixing:
  rms(total) = 0.17909E-01    rms(broyden)= 0.17899E-01
  rms(prec ) = 0.20091E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.29323582
  -Hartree energ DENC   =      -378.71818761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84590899
  PAW double counting   =       582.97599135     -584.50695844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.56950966
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54627187 eV

  energy without entropy =      -19.54627187  energy(sigma->0) =      -19.54627187


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




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


    POTLOK:  cpu time      0.0737: real time      0.0739
    SETDIJ:  cpu time      0.0943: real time      0.0943
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2056: real time      0.2058
    MIXING:  cpu time      0.1692: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      0.5708: real time      0.5716

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2263586E-03  (-0.2653766E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2942579 magnetization 

 Broyden mixing:
  rms(total) = 0.10085E-01    rms(broyden)= 0.10082E-01
  rms(prec ) = 0.11075E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5528
  1.5528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.29323582
  -Hartree energ DENC   =      -378.49961217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83394343
  PAW double counting   =       580.29968891     -581.82743039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77911878
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54604551 eV

  energy without entropy =      -19.54604551  energy(sigma->0) =      -19.54604551


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




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


    POTLOK:  cpu time      0.0740: real time      0.0742
    SETDIJ:  cpu time      0.0946: real time      0.0947
     EDDAV:  cpu time      0.0350: real time      0.0350
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2306: real time      0.2309
    MIXING:  cpu time      0.1694: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      0.6038: real time      0.6045

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5359906E-04  (-0.3879408E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2946363 magnetization 

 Broyden mixing:
  rms(total) = 0.37890E-02    rms(broyden)= 0.37882E-02
  rms(prec ) = 0.41776E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5284
  1.0944  1.9624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.29323582
  -Hartree energ DENC   =      -378.40287746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82849140
  PAW double counting   =       578.52678345     -580.05293295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87193984
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54599191 eV

  energy without entropy =      -19.54599191  energy(sigma->0) =      -19.54599191


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




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


    POTLOK:  cpu time      0.0745: real time      0.0746
    SETDIJ:  cpu time      0.0943: real time      0.0944
     EDDAV:  cpu time      0.0213: real time      0.0213
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2032: real time      0.2034
    MIXING:  cpu time      0.1711: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.5644: real time      0.5650

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2802808E-05  (-0.6570890E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2944646 magnetization 

 Broyden mixing:
  rms(total) = 0.13163E-02    rms(broyden)= 0.13162E-02
  rms(prec ) = 0.14819E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4972
  2.4139  1.0389  1.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.29323582
  -Hartree energ DENC   =      -378.43583177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83012295
  PAW double counting   =       577.89556608     -579.42182856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84050690
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54599471 eV

  energy without entropy =      -19.54599471  energy(sigma->0) =      -19.54599471


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




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


    POTLOK:  cpu time      0.0744: real time      0.0745
    SETDIJ:  cpu time      0.0949: real time      0.0950
     EDDAV:  cpu time      0.0283: real time      0.0284
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2115: real time      0.2117
    MIXING:  cpu time      0.1913: real time      0.1914
    --------------------------------------------
      LOOP:  cpu time      0.6004: real time      0.6011

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4360703E-05  (-0.5571211E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2945148 magnetization 

 Broyden mixing:
  rms(total) = 0.37948E-03    rms(broyden)= 0.37945E-03
  rms(prec ) = 0.51232E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5615
  2.4053  1.7736  1.0335  1.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.29323582
  -Hartree energ DENC   =      -378.42440098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82944423
  PAW double counting   =       577.51064460     -579.03664705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85152337
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54599908 eV

  energy without entropy =      -19.54599908  energy(sigma->0) =      -19.54599908


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




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


    POTLOK:  cpu time      0.0928: real time      0.0930
    SETDIJ:  cpu time      0.0946: real time      0.0949
     EDDAV:  cpu time      0.0216: real time      0.0216
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2071: real time      0.2073
    MIXING:  cpu time      0.1733: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      0.5895: real time      0.5904

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6106136E-05  (-0.1304065E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2945105 magnetization 

 Broyden mixing:
  rms(total) = 0.13836E-03    rms(broyden)= 0.13833E-03
  rms(prec ) = 0.23344E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6101
  2.7112  1.9871  0.9891  0.9891  1.3741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.29323582
  -Hartree energ DENC   =      -378.42701280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82958414
  PAW double counting   =       577.49302772     -579.01905287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84903488
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54600518 eV

  energy without entropy =      -19.54600518  energy(sigma->0) =      -19.54600518


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




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


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0949: real time      0.0950
     EDDAV:  cpu time      0.0279: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2038: real time      0.2040
    MIXING:  cpu time      0.1772: real time      0.1774
    --------------------------------------------
      LOOP:  cpu time      0.5773: real time      0.5778

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6364083E-05  (-0.5288306E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2945065 magnetization 

 Broyden mixing:
  rms(total) = 0.70326E-04    rms(broyden)= 0.70317E-04
  rms(prec ) = 0.13958E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6051
  2.5939  2.0247  2.0247  0.9467  0.9467  1.0937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.29323582
  -Hartree energ DENC   =      -378.42779501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82962523
  PAW double counting   =       577.47218882     -578.99822106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84829302
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54601155 eV

  energy without entropy =      -19.54601155  energy(sigma->0) =      -19.54601155


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




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


    POTLOK:  cpu time      0.0741: real time      0.0742
    SETDIJ:  cpu time      0.0947: real time      0.0948
     EDDAV:  cpu time      0.0350: real time      0.0350
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2144: real time      0.2149
    MIXING:  cpu time      0.1953: real time      0.1960
    --------------------------------------------
      LOOP:  cpu time      0.6135: real time      0.6150

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6065899E-05  (-0.3119332E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2945041 magnetization 

 Broyden mixing:
  rms(total) = 0.44468E-04    rms(broyden)= 0.44462E-04
  rms(prec ) = 0.91318E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7220
  3.2476  2.4718  1.6811  1.6811  0.9888  0.9918  0.9918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.29323582
  -Hartree energ DENC   =      -378.42794470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82963901
  PAW double counting   =       577.48797187     -579.01401757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84814971
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54601761 eV

  energy without entropy =      -19.54601761  energy(sigma->0) =      -19.54601761


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




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


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0946: real time      0.0947
     EDDAV:  cpu time      0.0350: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2022: real time      0.2027
    MIXING:  cpu time      0.1795: real time      0.1797
    --------------------------------------------
      LOOP:  cpu time      0.5851: real time      0.5859

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5076726E-05  (-0.3151465E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2945069 magnetization 

 Broyden mixing:
  rms(total) = 0.21770E-04    rms(broyden)= 0.21769E-04
  rms(prec ) = 0.48465E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9023
  4.5257  2.6100  2.1358  1.6926  0.9726  0.9726  1.1088  1.2001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.29323582
  -Hartree energ DENC   =      -378.42728249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82960639
  PAW double counting   =       577.48885947     -579.01490154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84878801
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54602269 eV

  energy without entropy =      -19.54602269  energy(sigma->0) =      -19.54602269


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




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


    POTLOK:  cpu time      0.0739: real time      0.0740
    SETDIJ:  cpu time      0.0950: real time      0.0951
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1989: real time      0.1991
    MIXING:  cpu time      0.1803: real time      0.1805
    --------------------------------------------
      LOOP:  cpu time      0.5759: real time      0.5765

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3350161E-05  (-0.1936579E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2945073 magnetization 

 Broyden mixing:
  rms(total) = 0.16608E-04    rms(broyden)= 0.16608E-04
  rms(prec ) = 0.28566E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0376
  5.6316  2.8619  2.4661  1.6899  1.6899  0.9661  0.9661  1.0335  1.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.29323582
  -Hartree energ DENC   =      -378.42688719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82958816
  PAW double counting   =       577.48940038     -579.01544084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84917004
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54602604 eV

  energy without entropy =      -19.54602604  energy(sigma->0) =      -19.54602604


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




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


    POTLOK:  cpu time      0.0735: real time      0.0736
    SETDIJ:  cpu time      0.0944: real time      0.0944
     EDDAV:  cpu time      0.0347: real time      0.0347
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1971: real time      0.1973
    MIXING:  cpu time      0.1824: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time      0.5821: real time      0.5826

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1446672E-05  (-0.5899039E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2945071 magnetization 

 Broyden mixing:
  rms(total) = 0.10673E-04    rms(broyden)= 0.10672E-04
  rms(prec ) = 0.16600E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2124
  6.5816  3.4286  2.5703  2.4294  1.8204  1.2926  0.9781  0.9781  1.0224  1.0224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.29323582
  -Hartree energ DENC   =      -378.42683845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82958737
  PAW double counting   =       577.48752948     -579.01356895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84922043
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54602748 eV

  energy without entropy =      -19.54602748  energy(sigma->0) =      -19.54602748


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




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


    POTLOK:  cpu time      0.0734: real time      0.0736
    SETDIJ:  cpu time      0.0949: real time      0.0949
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1960: real time      0.1963

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6643400E-06  (-0.2680974E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2945071 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.29323582
  -Hartree energ DENC   =      -378.42688861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82959170
  PAW double counting   =       577.48729110     -579.01333152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84917432
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54602815 eV

  energy without entropy =      -19.54602815  energy(sigma->0) =      -19.54602815


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0166       2 -43.1492       3 -43.1492       4 -72.7519
 
 
 
 E-fermi :  -5.8281     XC(G=0):  -0.3929     alpha+bet : -0.0982

 val. band max:       -6.0979075410   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7587721086   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      5.3391354323
 Fermi energy:        -5.8281177703

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0249      2.00000
      2     -11.1743      2.00000
      3     -11.1275      2.00000
      4      -6.0979      2.00000
      5      -0.7588      0.00000
      6       0.3623      0.00000
      7       0.6145      0.00000
      8       0.6262      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.359  -4.069   0.012  -0.004  -0.000
 -4.069  -6.934   0.023  -0.008  -0.000
  0.012   0.023  -0.309  -0.008  -0.000
 -0.004  -0.008  -0.008  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.331
 total augmentation occupancy for first ion, spin component:            1
  3.551  -0.671  -0.522   0.200   0.000
 -0.671   0.154   0.099  -0.041   0.000
 -0.522   0.099   0.079  -0.023  -0.000
  0.200  -0.041  -0.023   0.035   0.000
  0.000   0.000  -0.000   0.000   0.014


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


    CHARGE:  cpu time      0.3448: real time      0.3450
    FORLOC:  cpu time      0.0277: real time      0.0281
    FORNL :  cpu time      0.0224: real time      0.0224
    STRESS:  cpu time      0.2337: real time      0.2339
    FORCOR:  cpu time      0.0905: real time      0.0905
    FORHAR:  cpu time      0.0253: real time      0.0254
    MIXING:  cpu time      0.1845: real time      0.1847
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      67.57953    67.11258    -6.39891     0.00000     0.60904     0.00000
  Hartree   130.77832   131.00883   116.63956     0.00000     0.00770    -0.00000
  E(xc)     -30.74418   -30.74041   -30.99689    -0.00000     0.00039     0.00000
  Local    -266.95948  -267.13155  -199.92999    -0.00001    -0.36559     0.00000
  n-local   -21.80148   -21.72120   -23.81314     0.00000    -0.03721    -0.00000
  augment     1.17658     1.17775     1.76551    -0.00000    -0.00255    -0.00000
  Kinetic   119.80063   119.58144   142.49022    -0.00001    -0.02364     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03648    -0.57895    -0.11005    -0.00001     0.18814    -0.00000
  in kB      -0.03383    -0.53679    -0.10203    -0.00001     0.17444    -0.00000
  external pressure =       -0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.752E-06 -.653E+02 0.229E+02   0.121E-05 0.712E+02 -.251E+02   0.967E-06 -.643E+01 0.236E+01   0.105E-05 -.249E-04 0.799E-05
   -.573E+02 0.331E+02 0.236E+02   0.631E+02 -.364E+02 -.261E+02   -.580E+01 0.335E+01 0.251E+01   -.160E-04 0.901E-05 0.277E-05
   0.573E+02 0.331E+02 0.236E+02   -.631E+02 -.364E+02 -.261E+02   0.580E+01 0.335E+01 0.251E+01   0.459E-05 0.210E-05 0.121E-05
   -.226E-04 -.110E+01 -.481E+02   0.315E-05 0.157E+01 0.773E+02   0.574E-05 0.176E-01 -.293E+02   0.128E-04 0.857E-04 -.758E-04
 -----------------------------------------------------------------------------------------------
   -.981E-05 -.298E+00 0.220E+02   -.563E-14 0.333E-14 -.142E-13   0.106E-04 0.298E+00 -.220E+02   0.246E-05 0.719E-04 -.638E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.72494      5.80610         0.000003     -0.533987      0.181535
      6.81830      5.29263      5.80608         0.003752      0.024522     -0.014566
      5.18170      5.29263      5.80608        -0.003753      0.024519     -0.014567
      6.00000      5.76507      6.19343        -0.000002      0.484946     -0.152402
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000050     -0.000034


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.54602815 eV

  energy  without entropy=      -19.54602815  energy(sigma->0) =      -19.54602815
 d Force =-0.3424192E-02[-0.801E-02, 0.116E-02]  d Energy =-0.3457835E-02 0.336E-04
 d Force = 0.1073323E+01[ 0.107E+01, 0.108E+01]  d Ewald  = 0.1073408E+01-0.844E-04
 


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


    POTLOK:  cpu time      0.2175: real time      0.2176


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000000865953       6.724939561154129       5.806103450469863
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.818299121771020       5.292632173964790       5.806084332477894
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.181700894867959       5.292632182657144       5.806084339647498
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999982495069       5.765065082223771       6.193430877404808
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.000003169077919      -0.533987494799837       0.181535267093500
       0.003751671503164       0.024521759606145      -0.014566112165827
      -0.003753177548814       0.024519458137567      -0.014566729181299
      -0.000001663032268       0.484946277056124      -0.152402425746374
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  1  1
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  2  2
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  3  3
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  1  4
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  2  5
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  3  6
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  1  7
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  2  8
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  3  9
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  1 10
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  2 11
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  3 12
DYMAT: LEAVING
 stress matrix after NEB project (eV)
     -0.03648     -0.00001     -0.00000
     -0.00001     -0.57895      0.18814
     -0.00000      0.18814     -0.11005
  FORCES: max atom, RMS     0.564002    0.380182
  FORCE total and by dimension    0.760363    0.533987
  Stress total and by dimension    0.647625    0.578950


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


      MLFF:  cpu time      0.0005: real time      0.0011
    WAVPRE:  cpu time      0.4229: real time      0.4234
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0118: real time      0.0118
     LOOP+:  cpu time      8.3629: real time      8.3749


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




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


    POTLOK:  cpu time      0.0730: real time      0.0732
    SETDIJ:  cpu time      0.0952: real time      0.0953
     EDDAV:  cpu time      0.0212: real time      0.0212
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1979: real time      0.1981
    MIXING:  cpu time      0.1676: real time      0.1677
    --------------------------------------------
      LOOP:  cpu time      0.5550: real time      0.5555

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4051973E-02  (-0.1867817E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2990428 magnetization 

 Broyden mixing:
  rms(total) = 0.24623E-01    rms(broyden)= 0.24611E-01
  rms(prec ) = 0.27691E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76109720
  -Hartree energ DENC   =      -379.22425804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86970220
  PAW double counting   =       577.48749638     -579.01353645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.56382843
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.55007946 eV

  energy without entropy =      -19.55007946  energy(sigma->0) =      -19.55007946


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




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


    POTLOK:  cpu time      0.0736: real time      0.0738
    SETDIJ:  cpu time      0.0951: real time      0.0955
     EDDAV:  cpu time      0.0348: real time      0.0348
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1970: real time      0.1972
    MIXING:  cpu time      0.1598: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      0.5604: real time      0.5613

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6399557E-03  (-0.4597436E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2977279 magnetization 

 Broyden mixing:
  rms(total) = 0.12226E-01    rms(broyden)= 0.12222E-01
  rms(prec ) = 0.13355E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3937
  1.3937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76109720
  -Hartree energ DENC   =      -379.56088353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88824183
  PAW double counting   =       581.59305056     -583.12468597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.23950726
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54943950 eV

  energy without entropy =      -19.54943950  energy(sigma->0) =      -19.54943950


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




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


    POTLOK:  cpu time      0.0734: real time      0.0736
    SETDIJ:  cpu time      0.0949: real time      0.0950
     EDDAV:  cpu time      0.0347: real time      0.0347
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2142: real time      0.2144
    MIXING:  cpu time      0.1700: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      0.5873: real time      0.5879

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9758670E-04  (-0.4243116E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2973087 magnetization 

 Broyden mixing:
  rms(total) = 0.50201E-02    rms(broyden)= 0.50192E-02
  rms(prec ) = 0.54607E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5592
  1.1223  1.9961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76109720
  -Hartree energ DENC   =      -379.66684000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89426596
  PAW double counting   =       583.88229988     -585.41617169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.13724094
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54934192 eV

  energy without entropy =      -19.54934192  energy(sigma->0) =      -19.54934192


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




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


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0946: real time      0.0947
     EDDAV:  cpu time      0.0362: real time      0.0362
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1984: real time      0.1986
    MIXING:  cpu time      0.1716: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.5744: real time      0.5749

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1378918E-05  (-0.7472646E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974658 magnetization 

 Broyden mixing:
  rms(total) = 0.12686E-02    rms(broyden)= 0.12685E-02
  rms(prec ) = 0.14227E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4722
  2.3525  1.0321  1.0321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76109720
  -Hartree energ DENC   =      -379.63978275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89301164
  PAW double counting   =       585.00822738     -586.54246224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.16267945
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54934054 eV

  energy without entropy =      -19.54934054  energy(sigma->0) =      -19.54934054


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




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


    POTLOK:  cpu time      0.0735: real time      0.0736
    SETDIJ:  cpu time      0.0950: real time      0.0951
     EDDAV:  cpu time      0.0362: real time      0.0362
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1985: real time      0.1991
    MIXING:  cpu time      0.1724: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      0.5756: real time      0.5765

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2952200E-05  (-0.7627564E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974032 magnetization 

 Broyden mixing:
  rms(total) = 0.39423E-03    rms(broyden)= 0.39415E-03
  rms(prec ) = 0.48452E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5404
  2.3663  1.7534  1.1459  0.8960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76109720
  -Hartree energ DENC   =      -379.65235818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89374071
  PAW double counting   =       585.42804253     -586.96263201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15048142
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54934349 eV

  energy without entropy =      -19.54934349  energy(sigma->0) =      -19.54934349


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




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


    POTLOK:  cpu time      0.0734: real time      0.0736
    SETDIJ:  cpu time      0.0952: real time      0.0953
     EDDAV:  cpu time      0.0253: real time      0.0253
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2123: real time      0.2126
    MIXING:  cpu time      0.1744: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.5807: real time      0.5813

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3358958E-05  (-0.9789967E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974074 magnetization 

 Broyden mixing:
  rms(total) = 0.13896E-03    rms(broyden)= 0.13892E-03
  rms(prec ) = 0.19696E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5803
  2.5111  2.0789  1.3364  0.9876  0.9876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76109720
  -Hartree energ DENC   =      -379.64994768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89360457
  PAW double counting   =       585.47760172     -587.01219614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15275420
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54934685 eV

  energy without entropy =      -19.54934685  energy(sigma->0) =      -19.54934685


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




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


    POTLOK:  cpu time      0.0916: real time      0.0917
    SETDIJ:  cpu time      0.0953: real time      0.0953
     EDDAV:  cpu time      0.0364: real time      0.0365
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1994: real time      0.1996
    MIXING:  cpu time      0.1751: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      0.5978: real time      0.5984

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3296260E-05  (-0.3362067E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974125 magnetization 

 Broyden mixing:
  rms(total) = 0.55276E-04    rms(broyden)= 0.55261E-04
  rms(prec ) = 0.10625E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6856
  2.3287  2.3287  2.3580  0.9649  0.9649  1.1687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76109720
  -Hartree energ DENC   =      -379.64899292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89354647
  PAW double counting   =       585.49264035     -587.02723224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15365669
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54935014 eV

  energy without entropy =      -19.54935014  energy(sigma->0) =      -19.54935014


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




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


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0948: real time      0.0949
     EDDAV:  cpu time      0.0363: real time      0.0364
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1983: real time      0.1984
    MIXING:  cpu time      0.1772: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      0.5803: real time      0.5808

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5041614E-05  (-0.4008303E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974139 magnetization 

 Broyden mixing:
  rms(total) = 0.36723E-04    rms(broyden)= 0.36718E-04
  rms(prec ) = 0.62479E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6688
  3.0924  2.4285  1.6901  1.5544  0.9180  0.9991  0.9991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76109720
  -Hartree energ DENC   =      -379.64904062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89353680
  PAW double counting   =       585.48347985     -587.01806641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15360968
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54935519 eV

  energy without entropy =      -19.54935519  energy(sigma->0) =      -19.54935519


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




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


    POTLOK:  cpu time      0.0733: real time      0.0739
    SETDIJ:  cpu time      0.0952: real time      0.0952
     EDDAV:  cpu time      0.0360: real time      0.0360
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1962: real time      0.1963
    MIXING:  cpu time      0.1792: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.5799: real time      0.5809

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1393375E-05  (-0.4930110E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974129 magnetization 

 Broyden mixing:
  rms(total) = 0.20300E-04    rms(broyden)= 0.20297E-04
  rms(prec ) = 0.40299E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8810
  4.2851  2.5756  2.2290  0.9769  0.9769  1.0170  1.4937  1.4937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76109720
  -Hartree energ DENC   =      -379.64908499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89353612
  PAW double counting   =       585.48683119     -587.02142011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15356367
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54935658 eV

  energy without entropy =      -19.54935658  energy(sigma->0) =      -19.54935658


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




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


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0949: real time      0.0950
     EDDAV:  cpu time      0.0364: real time      0.0364
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2236: real time      0.2238
    MIXING:  cpu time      0.1807: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      0.6113: real time      0.6119

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3023581E-05  (-0.2313280E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974117 magnetization 

 Broyden mixing:
  rms(total) = 0.10327E-04    rms(broyden)= 0.10324E-04
  rms(prec ) = 0.18516E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9299
  5.1739  2.7154  2.3658  1.6852  1.4733  0.9332  0.9332  1.0445  1.0445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76109720
  -Hartree energ DENC   =      -379.64953934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89355245
  PAW double counting   =       585.48632747     -587.02091805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15312701
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54935960 eV

  energy without entropy =      -19.54935960  energy(sigma->0) =      -19.54935960


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




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


    POTLOK:  cpu time      0.0734: real time      0.0736
    SETDIJ:  cpu time      0.0949: real time      0.0950
     EDDAV:  cpu time      0.0362: real time      0.0362
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2046: real time      0.2049

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7588837E-06  (-0.2097607E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76109720
  -Hartree energ DENC   =      -379.64946030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89354574
  PAW double counting   =       585.48721678     -587.02180662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15320084
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54936036 eV

  energy without entropy =      -19.54936036  energy(sigma->0) =      -19.54936036


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2054       2 -43.1455       3 -43.1455       4 -72.7362
 
 
 
 E-fermi :  -5.8395     XC(G=0):  -0.3923     alpha+bet : -0.0982

 val. band max:       -6.0896583038   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7443252135   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      5.3453330903
 Fermi energy:        -5.8395068978

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0846      2.00000
      2     -11.2271      2.00000
      3     -11.1753      2.00000
      4      -6.0897      2.00000
      5      -0.7443      0.00000
      6       0.3628      0.00000
      7       0.6257      0.00000
      8       0.6282      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.360  -4.072   0.013  -0.004   0.000
 -4.072  -6.939   0.025  -0.009   0.000
  0.013   0.025  -0.306  -0.008   0.000
 -0.004  -0.009  -0.008  -0.327  -0.000
  0.000   0.000   0.000  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.638  -0.684  -0.559   0.210  -0.000
 -0.684   0.158   0.105  -0.043   0.000
 -0.559   0.105   0.088  -0.025   0.000
  0.210  -0.043  -0.025   0.038  -0.000
 -0.000   0.000   0.000  -0.000   0.015


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


    CHARGE:  cpu time      0.3532: real time      0.3535
    FORLOC:  cpu time      0.0299: real time      0.0299
    FORNL :  cpu time      0.0241: real time      0.0241
    STRESS:  cpu time      0.2401: real time      0.2407
    FORCOR:  cpu time      0.0954: real time      0.0955
    FORHAR:  cpu time      0.0273: real time      0.0273
    MIXING:  cpu time      0.1833: real time      0.1835
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      67.68466    68.68553    -6.60913     0.00000     0.69828     0.00000
  Hartree   131.28021   131.37268   116.99660     0.00000     0.18647    -0.00000
  E(xc)     -30.81094   -30.80822   -31.06572     0.00000     0.00356    -0.00000
  Local    -267.68303  -268.43809  -200.22968    -0.00000    -0.72900    -0.00000
  n-local   -21.95169   -21.98711   -23.99391    -0.00000     0.03298    -0.00000
  augment     1.18374     1.17962     1.77773    -0.00000    -0.00591     0.00000
  Kinetic   120.11466   119.98130   142.97455    -0.00000    -0.27766     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04878     0.11930    -0.01596     0.00000    -0.09128     0.00000
  in kB      -0.04523     0.11062    -0.01480     0.00000    -0.08463     0.00000
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.987E-06 -.669E+02 0.229E+02   0.129E-05 0.740E+02 -.254E+02   -.108E-06 -.686E+01 0.246E+01   -.282E-06 0.127E-05 0.916E-05
   -.574E+02 0.331E+02 0.237E+02   0.632E+02 -.365E+02 -.262E+02   -.580E+01 0.336E+01 0.251E+01   -.575E-05 -.565E-05 0.190E-04
   0.574E+02 0.331E+02 0.237E+02   -.632E+02 -.365E+02 -.262E+02   0.580E+01 0.336E+01 0.251E+01   0.525E-05 -.567E-05 0.190E-04
   -.938E-06 0.610E+00 -.485E+02   0.308E-05 -.106E+01 0.778E+02   0.116E-05 0.207E+00 -.292E+02   -.152E-05 -.124E-03 0.927E-04
 -----------------------------------------------------------------------------------------------
   0.414E-06 -.592E-01 0.217E+02   0.108E-13 -.511E-14 0.000E+00   0.193E-05 0.592E-01 -.217E+02   -.230E-05 -.134E-03 0.140E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70994      5.82110        -0.000000      0.195139     -0.095742
      6.81830      5.29263      5.80608        -0.003695      0.024041      0.000744
      5.18170      5.29263      5.80608         0.003693      0.024041      0.000743
      6.00000      5.76507      6.19343         0.000002     -0.243221      0.094254
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000131     -0.000129


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.54936036 eV

  energy  without entropy=      -19.54936036  energy(sigma->0) =      -19.54936036
 d Force = 0.3184819E-02[-0.436E-02, 0.107E-01]  d Energy = 0.3332212E-02-0.147E-03
 d Force =-0.1468029E+01[-0.149E+01,-0.144E+01]  d Ewald  =-0.1467861E+01-0.168E-03
 


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


    POTLOK:  cpu time      0.2188: real time      0.2191


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000000865953       6.709939561154130       5.821103450469862
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.818299121771020       5.292632173964790       5.806084332477894
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.181700894867959       5.292632182657144       5.806084339647498
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999982495069       5.765065082223771       6.193430877404808
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
      -0.000000102817009       0.195138513048862      -0.095741689886606
      -0.003695145029321       0.024041456435814       0.000744085710150
       0.003693474914082       0.024040617530818       0.000743289100675
       0.000001772932249      -0.243220587015494       0.094254315075781
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  1  1
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  2  2
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  3  3
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  1  4
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  2  5
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  3  6
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  1  7
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  2  8
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  3  9
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  1 10
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  2 11
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  3 12
DYMAT: LEAVING
 stress matrix after NEB project (eV)
     -0.04878      0.00000      0.00000
      0.00000      0.11930     -0.09128
      0.00000     -0.09128     -0.01596
  FORCES: max atom, RMS     0.260845    0.170638
  FORCE total and by dimension    0.341277    0.243221
  Stress total and by dimension    0.183117    0.119304


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


      MLFF:  cpu time      0.0005: real time      0.0011
    WAVPRE:  cpu time      0.4245: real time      0.4249
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0126: real time      0.0126
     LOOP+:  cpu time      7.7740: real time      7.7846


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




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


    POTLOK:  cpu time      0.0735: real time      0.0736
    SETDIJ:  cpu time      0.0945: real time      0.0946
     EDDAV:  cpu time      0.0214: real time      0.0214
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2077: real time      0.2079
    MIXING:  cpu time      0.1674: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      0.5646: real time      0.5652

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2059739E-02  (-0.1690801E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2934962 magnetization 

 Broyden mixing:
  rms(total) = 0.19363E-01    rms(broyden)= 0.19351E-01
  rms(prec ) = 0.22337E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.43474578
  -Hartree energ DENC   =      -378.92907752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85731510
  PAW double counting   =       585.48726141     -587.02185099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.50894130
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54729986 eV

  energy without entropy =      -19.54729986  energy(sigma->0) =      -19.54729986


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




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


    POTLOK:  cpu time      0.0740: real time      0.0741
    SETDIJ:  cpu time      0.0937: real time      0.0938
     EDDAV:  cpu time      0.0350: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2096: real time      0.2100
    MIXING:  cpu time      0.1682: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      0.5806: real time      0.5814

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4477297E-03  (-0.3772653E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2944611 magnetization 

 Broyden mixing:
  rms(total) = 0.97398E-02    rms(broyden)= 0.97372E-02
  rms(prec ) = 0.10641E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4306
  1.4306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.43474578
  -Hartree energ DENC   =      -378.61583204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83984564
  PAW double counting   =       582.28354483     -583.81328915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80911487
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54685213 eV

  energy without entropy =      -19.54685213  energy(sigma->0) =      -19.54685213


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




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


    POTLOK:  cpu time      0.0741: real time      0.0742
    SETDIJ:  cpu time      0.0941: real time      0.0942
     EDDAV:  cpu time      0.0348: real time      0.0349
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2050: real time      0.2052
    MIXING:  cpu time      0.1701: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      0.5782: real time      0.5789

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3049692E-04  (-0.3062216E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2948227 magnetization 

 Broyden mixing:
  rms(total) = 0.43455E-02    rms(broyden)= 0.43449E-02
  rms(prec ) = 0.47097E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5790
  1.2134  1.9446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.43474578
  -Hartree energ DENC   =      -378.52672561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83487281
  PAW double counting   =       580.01317692     -581.54071444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.89542478
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54682164 eV

  energy without entropy =      -19.54682164  energy(sigma->0) =      -19.54682164


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




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


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0946: real time      0.0949
     EDDAV:  cpu time      0.0350: real time      0.0350
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2080: real time      0.2081
    MIXING:  cpu time      0.1715: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.5834: real time      0.5843

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7018757E-05  (-0.6496901E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2946520 magnetization 

 Broyden mixing:
  rms(total) = 0.12506E-02    rms(broyden)= 0.12505E-02
  rms(prec ) = 0.14543E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5009
  2.4298  1.0364  1.0364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.43474578
  -Hartree energ DENC   =      -378.55878965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83647393
  PAW double counting   =       578.71004957     -580.23715626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86539970
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54682866 eV

  energy without entropy =      -19.54682866  energy(sigma->0) =      -19.54682866


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




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


    POTLOK:  cpu time      0.0749: real time      0.0750
    SETDIJ:  cpu time      0.0949: real time      0.0950
     EDDAV:  cpu time      0.0213: real time      0.0213
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2037: real time      0.2039
    MIXING:  cpu time      0.1728: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      0.5676: real time      0.5684

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3563852E-05  (-0.1120665E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2947369 magnetization 

 Broyden mixing:
  rms(total) = 0.34377E-03    rms(broyden)= 0.34366E-03
  rms(prec ) = 0.47720E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5188
  2.3564  1.6875  1.0156  1.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.43474578
  -Hartree energ DENC   =      -378.54128027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83550495
  PAW double counting   =       578.22766568     -579.75431808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88239795
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54683222 eV

  energy without entropy =      -19.54683222  energy(sigma->0) =      -19.54683222


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




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


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0949: real time      0.0950
     EDDAV:  cpu time      0.0212: real time      0.0213
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2022: real time      0.2023
    MIXING:  cpu time      0.1741: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      0.5661: real time      0.5667

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7429846E-05  (-0.1103719E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2947303 magnetization 

 Broyden mixing:
  rms(total) = 0.13200E-03    rms(broyden)= 0.13198E-03
  rms(prec ) = 0.23540E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5720
  2.6788  2.0565  1.2053  0.9597  0.9597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.43474578
  -Hartree energ DENC   =      -378.54441561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83568513
  PAW double counting   =       578.23583517     -579.76252135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87941645
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54683965 eV

  energy without entropy =      -19.54683965  energy(sigma->0) =      -19.54683965


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




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


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0943: real time      0.0944
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2271: real time      0.2273
    MIXING:  cpu time      0.1760: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      0.6062: real time      0.6067

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6147123E-05  (-0.4859856E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2947272 magnetization 

 Broyden mixing:
  rms(total) = 0.62683E-04    rms(broyden)= 0.62679E-04
  rms(prec ) = 0.14286E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5016
  2.6331  1.9620  1.3900  0.9894  0.9894  1.0460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.43474578
  -Hartree energ DENC   =      -378.54468317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83569655
  PAW double counting   =       578.20046229     -579.72713366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87918127
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54684580 eV

  energy without entropy =      -19.54684580  energy(sigma->0) =      -19.54684580


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




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


    POTLOK:  cpu time      0.0738: real time      0.0740
    SETDIJ:  cpu time      0.0943: real time      0.0943
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2004: real time      0.2006
    MIXING:  cpu time      0.1766: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      0.5803: real time      0.5809

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5934120E-05  (-0.3240167E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2947248 magnetization 

 Broyden mixing:
  rms(total) = 0.33550E-04    rms(broyden)= 0.33545E-04
  rms(prec ) = 0.93275E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7129
  3.4569  2.4851  1.5552  1.5552  0.9965  0.9965  0.9449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.43474578
  -Hartree energ DENC   =      -378.54477894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83570084
  PAW double counting   =       578.20777660     -579.73445605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87908764
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54685173 eV

  energy without entropy =      -19.54685173  energy(sigma->0) =      -19.54685173


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




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


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0946: real time      0.0947
     EDDAV:  cpu time      0.0347: real time      0.0348
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2027: real time      0.2031
    MIXING:  cpu time      0.1796: real time      0.1798
    --------------------------------------------
      LOOP:  cpu time      0.5853: real time      0.5861

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5986613E-05  (-0.5241038E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2947250 magnetization 

 Broyden mixing:
  rms(total) = 0.25096E-04    rms(broyden)= 0.25095E-04
  rms(prec ) = 0.52597E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9077
  4.4596  2.5864  2.2939  1.6198  1.3466  0.9730  0.9730  1.0094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.43474578
  -Hartree energ DENC   =      -378.54454539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83568929
  PAW double counting   =       578.20953725     -579.73621753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87931478
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54685772 eV

  energy without entropy =      -19.54685772  energy(sigma->0) =      -19.54685772


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




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


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0943: real time      0.0945
     EDDAV:  cpu time      0.0347: real time      0.0347
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2044: real time      0.2046
    MIXING:  cpu time      0.1806: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time      0.5874: real time      0.5880

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3972202E-05  (-0.3377448E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2947275 magnetization 

 Broyden mixing:
  rms(total) = 0.16661E-04    rms(broyden)= 0.16657E-04
  rms(prec ) = 0.27839E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9555
  5.2778  2.8051  2.3850  1.6226  1.4901  0.9605  0.9605  1.0039  1.0941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.43474578
  -Hartree energ DENC   =      -378.54373765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83564817
  PAW double counting   =       578.20843061     -579.73510495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88009132
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54686169 eV

  energy without entropy =      -19.54686169  energy(sigma->0) =      -19.54686169


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




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


    POTLOK:  cpu time      0.0739: real time      0.0741
    SETDIJ:  cpu time      0.0942: real time      0.0943
     EDDAV:  cpu time      0.0345: real time      0.0345
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2027: real time      0.2029

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9125428E-06  (-0.3037469E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2947275 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.43474578
  -Hartree energ DENC   =      -378.54395041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83566150
  PAW double counting   =       578.20935966     -579.73603766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87988914
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54686260 eV

  energy without entropy =      -19.54686260  energy(sigma->0) =      -19.54686260


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1467       2 -43.0336       3 -43.1517       4 -72.7508
 
 
 
 E-fermi :  -5.8341     XC(G=0):  -0.3960     alpha+bet : -0.0982

 val. band max:       -6.0991501600   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7591348882   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      5.3400152718
 Fermi energy:        -5.8341210434

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0318      2.00000
      2     -11.1829      2.00000
      3     -11.1261      2.00000
      4      -6.0992      2.00000
      5      -0.7591      0.00000
      6       0.3612      0.00000
      7       0.6149      0.00000
      8       0.6205      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.360  -4.071   0.012  -0.004   0.000
 -4.071  -6.937   0.024  -0.009   0.000
  0.012   0.024  -0.307  -0.008   0.000
 -0.004  -0.009  -0.008  -0.328  -0.000
  0.000   0.000   0.000  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.615  -0.681  -0.546   0.213  -0.000
 -0.681   0.158   0.103  -0.044  -0.000
 -0.546   0.103   0.085  -0.025   0.000
  0.213  -0.044  -0.025   0.038  -0.000
 -0.000  -0.000   0.000  -0.000   0.015


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


    CHARGE:  cpu time      0.2675: real time      0.2678
    FORLOC:  cpu time      0.0277: real time      0.0277
    FORNL :  cpu time      0.0222: real time      0.0222
    STRESS:  cpu time      0.2343: real time      0.2345
    FORCOR:  cpu time      0.0903: real time      0.0904
    FORHAR:  cpu time      0.0253: real time      0.0253
    MIXING:  cpu time      0.2026: real time      0.2029
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      67.71214    67.06922    -6.34665     0.42827    -0.42654     0.36385
  Hartree   131.07852   130.77677   116.68856    -0.02371    -0.04239    -0.01867
  E(xc)     -30.74573   -30.75196   -31.00308    -0.00008    -0.00119    -0.00029
  Local    -267.58706  -266.63366  -200.02798    -0.20091     0.32475    -0.17538
  n-local   -21.76206   -21.79592   -23.82786    -0.03069     0.01974    -0.02671
  augment     1.17638     1.17881     1.76597    -0.00147     0.00189    -0.00088
  Kinetic   119.56723   119.90326   142.51476     0.01283     0.05558     0.00865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.42696    -0.11987    -0.10269     0.18423    -0.06816     0.15057
  in kB      -0.39587    -0.11114    -0.09522     0.17082    -0.06320     0.13960
  external pressure =       -0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E-01 -.662E+02 0.236E+02   -.112E-01 0.729E+02 -.261E+02   -.159E-02 -.670E+01 0.251E+01   0.146E-04 -.166E-04 -.466E-05
   -.569E+02 0.323E+02 0.230E+02   0.621E+02 -.353E+02 -.252E+02   -.563E+01 0.318E+01 0.238E+01   0.771E-05 -.157E-05 -.876E-05
   0.573E+02 0.331E+02 0.236E+02   -.631E+02 -.365E+02 -.261E+02   0.581E+01 0.335E+01 0.251E+01   0.101E-04 -.479E-05 -.914E-05
   -.619E+00 0.841E+00 -.482E+02   0.938E+00 -.110E+01 0.775E+02   0.689E-01 0.865E-01 -.293E+02   0.573E-04 -.439E-04 -.896E-05
 -----------------------------------------------------------------------------------------------
   -.252E+00 0.872E-01 0.220E+02   0.777E-15 -.666E-15 0.000E+00   0.252E+00 -.873E-01 -.220E+02   0.897E-04 -.669E-04 -.315E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70994      5.80610         0.000412      0.004150     -0.003492
      6.83330      5.29263      5.80608        -0.425074      0.196560      0.158981
      5.18170      5.29263      5.80608         0.036352     -0.024714     -0.021944
      6.00000      5.76507      6.19343         0.388310     -0.175996     -0.133546
 -----------------------------------------------------------------------------------
    total drift:                               -0.000064     -0.000147     -0.000036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.54686260 eV

  energy  without entropy=      -19.54686260  energy(sigma->0) =      -19.54686260
 d Force =-0.2471518E-02[-0.632E-02, 0.138E-02]  d Energy =-0.2497759E-02 0.262E-04
 d Force = 0.1326312E+01[ 0.132E+01, 0.133E+01]  d Ewald  = 0.1326351E+01-0.390E-04
 


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


    POTLOK:  cpu time      0.2954: real time      0.2956


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000000865953       6.709939561154130       5.806103450469863
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.833299121771019       5.292632173964790       5.806084332477894
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.181700894867959       5.292632182657144       5.806084339647498
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999982495069       5.765065082223771       6.193430877404808
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.000411721535477       0.004150117797389      -0.003491812488077
      -0.425074125322348       0.196559576375551       0.158981164283051
       0.036352442085634      -0.024714076541130      -0.021943664244448
       0.388309961701237      -0.175995617631810      -0.133545687550525
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  1  1
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  2  2
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  3  3
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  1  4
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  2  5
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  3  6
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  1  7
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  2  8
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  3  9
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  1 10
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  2 11
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  3 12
DYMAT: LEAVING
 stress matrix after NEB project (eV)
     -0.42696      0.18423      0.15057
      0.18423     -0.11987     -0.06816
      0.15057     -0.06816     -0.10269
  FORCES: max atom, RMS     0.494569    0.334154
  FORCE total and by dimension    0.668308    0.425074
  Stress total and by dimension    0.574217    0.426958


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4123: real time      0.4127
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0116: real time      0.0116
     LOOP+:  cpu time      7.7521: real time      7.7626


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




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


    POTLOK:  cpu time      0.0732: real time      0.0733
    SETDIJ:  cpu time      0.0943: real time      0.0945
     EDDAV:  cpu time      0.0213: real time      0.0213
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1978: real time      0.1980
    MIXING:  cpu time      0.1567: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      0.5434: real time      0.5440

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2300189E-02  (-0.1845276E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2983942 magnetization 

 Broyden mixing:
  rms(total) = 0.22958E-01    rms(broyden)= 0.22950E-01
  rms(prec ) = 0.25922E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867986
  -Hartree energ DENC   =      -379.35782631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87653223
  PAW double counting   =       578.20925908     -579.73593750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.59311692
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54916188 eV

  energy without entropy =      -19.54916188  energy(sigma->0) =      -19.54916188


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




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


    POTLOK:  cpu time      0.0737: real time      0.0739
    SETDIJ:  cpu time      0.0940: real time      0.0940
     EDDAV:  cpu time      0.0348: real time      0.0349
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1980: real time      0.1981
    MIXING:  cpu time      0.1684: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      0.5690: real time      0.5699

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4847251E-03  (-0.4947904E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2973814 magnetization 

 Broyden mixing:
  rms(total) = 0.12300E-01    rms(broyden)= 0.12296E-01
  rms(prec ) = 0.13476E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4118
  1.4118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867986
  -Hartree energ DENC   =      -379.67016827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89373126
  PAW double counting   =       581.92983306     -583.46103730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.29296343
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54867715 eV

  energy without entropy =      -19.54867715  energy(sigma->0) =      -19.54867715


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




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


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0938: real time      0.0939
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2085: real time      0.2086
    MIXING:  cpu time      0.1706: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      0.5734: real time      0.5738

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1100408E-03  (-0.4612080E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2969712 magnetization 

 Broyden mixing:
  rms(total) = 0.49128E-02    rms(broyden)= 0.49118E-02
  rms(prec ) = 0.53350E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5506
  1.1290  1.9722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867986
  -Hartree energ DENC   =      -379.78082018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89995694
  PAW double counting   =       584.19942344     -585.73257602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.18647881
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54856711 eV

  energy without entropy =      -19.54856711  energy(sigma->0) =      -19.54856711


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




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


    POTLOK:  cpu time      0.0731: real time      0.0733
    SETDIJ:  cpu time      0.0939: real time      0.0940
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1893: real time      0.1896
    MIXING:  cpu time      0.1699: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      0.5537: real time      0.5543

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1620911E-05  (-0.7269787E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2971101 magnetization 

 Broyden mixing:
  rms(total) = 0.13720E-02    rms(broyden)= 0.13719E-02
  rms(prec ) = 0.15215E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5093
  2.3876  1.0702  1.0702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867986
  -Hartree energ DENC   =      -379.75625942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89879784
  PAW double counting   =       585.27911423     -586.81243470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20971422
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54856873 eV

  energy without entropy =      -19.54856873  energy(sigma->0) =      -19.54856873


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




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


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0940: real time      0.0940
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1889
    MIXING:  cpu time      0.1712: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      0.5543: real time      0.5548

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5483272E-05  (-0.7604168E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970546 magnetization 

 Broyden mixing:
  rms(total) = 0.47005E-03    rms(broyden)= 0.46999E-03
  rms(prec ) = 0.56994E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5227
  2.3931  1.5859  1.2306  0.8810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867986
  -Hartree energ DENC   =      -379.76795574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89949107
  PAW double counting   =       585.76544516     -587.29906310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.19841914
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54857422 eV

  energy without entropy =      -19.54857422  energy(sigma->0) =      -19.54857422


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




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


    POTLOK:  cpu time      0.0732: real time      0.0733
    SETDIJ:  cpu time      0.0940: real time      0.0940
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1893: real time      0.1898
    MIXING:  cpu time      0.1729: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.5636: real time      0.5644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4829781E-05  (-0.1168534E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970613 magnetization 

 Broyden mixing:
  rms(total) = 0.17251E-03    rms(broyden)= 0.17248E-03
  rms(prec ) = 0.24490E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5732
  2.5787  1.9862  1.3349  0.9831  0.9831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867986
  -Hartree energ DENC   =      -379.76485432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89932963
  PAW double counting   =       585.81295754     -587.34655311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20138633
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54857905 eV

  energy without entropy =      -19.54857905  energy(sigma->0) =      -19.54857905


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




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


    POTLOK:  cpu time      0.0731: real time      0.0732
    SETDIJ:  cpu time      0.0941: real time      0.0942
     EDDAV:  cpu time      0.0344: real time      0.0344
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1859: real time      0.1861
    MIXING:  cpu time      0.1743: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.5619: real time      0.5624

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4771260E-05  (-0.4305699E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970649 magnetization 

 Broyden mixing:
  rms(total) = 0.67708E-04    rms(broyden)= 0.67701E-04
  rms(prec ) = 0.13364E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6702
  2.5436  2.5436  1.8971  0.9167  0.9167  1.2039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867986
  -Hartree energ DENC   =      -379.76376526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89926595
  PAW double counting   =       585.83843059     -587.37201628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20242635
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54858382 eV

  energy without entropy =      -19.54858382  energy(sigma->0) =      -19.54858382


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0732: real time      0.0733
    SETDIJ:  cpu time      0.0939: real time      0.0940
     EDDAV:  cpu time      0.0209: real time      0.0209
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1900: real time      0.1902
    MIXING:  cpu time      0.1754: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      0.5535: real time      0.5539

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6265651E-05  (-0.4836477E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970682 magnetization 

 Broyden mixing:
  rms(total) = 0.57087E-04    rms(broyden)= 0.57080E-04
  rms(prec ) = 0.88009E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6611
  3.0121  2.4313  1.7858  1.4712  0.9554  0.9554  1.0165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867986
  -Hartree energ DENC   =      -379.76322252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89921548
  PAW double counting   =       585.80486885     -587.33843005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20294938
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54859008 eV

  energy without entropy =      -19.54859008  energy(sigma->0) =      -19.54859008


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0731: real time      0.0733
    SETDIJ:  cpu time      0.0943: real time      0.0944
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1851: real time      0.1852
    MIXING:  cpu time      0.1776: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time      0.5644: real time      0.5648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2693349E-05  (-0.1347094E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970650 magnetization 

 Broyden mixing:
  rms(total) = 0.23798E-04    rms(broyden)= 0.23796E-04
  rms(prec ) = 0.48965E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8657
  4.2022  2.3361  2.3361  1.9410  0.9416  0.9416  1.0429  1.1842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867986
  -Hartree energ DENC   =      -379.76384671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89924408
  PAW double counting   =       585.81309278     -587.34666452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20234594
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54859278 eV

  energy without entropy =      -19.54859278  energy(sigma->0) =      -19.54859278


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0733
    SETDIJ:  cpu time      0.0941: real time      0.0942
     EDDAV:  cpu time      0.0208: real time      0.0208
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1887
    MIXING:  cpu time      0.1789: real time      0.1791
    --------------------------------------------
      LOOP:  cpu time      0.5554: real time      0.5561

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2977086E-05  (-0.2135559E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970637 magnetization 

 Broyden mixing:
  rms(total) = 0.22263E-04    rms(broyden)= 0.22263E-04
  rms(prec ) = 0.31323E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9670
  5.3770  2.7262  2.3540  1.6382  1.6382  1.1087  1.0255  0.9176  0.9176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867986
  -Hartree energ DENC   =      -379.76430960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89925924
  PAW double counting   =       585.81339145     -587.34696721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20189717
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54859575 eV

  energy without entropy =      -19.54859575  energy(sigma->0) =      -19.54859575


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0936: real time      0.0937
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1939: real time      0.1941

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9015297E-06  (-0.3214961E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970637 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867986
  -Hartree energ DENC   =      -379.76422111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89925080
  PAW double counting   =       585.81469032     -587.34826433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20197986
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54859666 eV

  energy without entropy =      -19.54859666  energy(sigma->0) =      -19.54859666


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1450       2 -43.2190       3 -43.1533       4 -72.7399
 
 
 
 E-fermi :  -5.8513     XC(G=0):  -0.3947     alpha+bet : -0.0982

 val. band max:       -6.1122709526   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7466945165   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      5.3655764360
 Fermi energy:        -5.8513487403

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1045      2.00000
      2     -11.2293      2.00000
      3     -11.1549      2.00000
      4      -6.1123      2.00000
      5      -0.7467      0.00000
      6       0.3617      0.00000
      7       0.6198      0.00000
      8       0.6269      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.360  -4.071   0.012  -0.004   0.000
 -4.071  -6.937   0.024  -0.009   0.000
  0.012   0.024  -0.307  -0.008   0.000
 -0.004  -0.009  -0.008  -0.328  -0.000
  0.000   0.000   0.000  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.615  -0.681  -0.546   0.213  -0.000
 -0.681   0.158   0.103  -0.044  -0.000
 -0.546   0.103   0.085  -0.024  -0.000
  0.213  -0.044  -0.024   0.038  -0.000
 -0.000  -0.000  -0.000  -0.000   0.015


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


    CHARGE:  cpu time      0.2514: real time      0.2516
    FORLOC:  cpu time      0.0276: real time      0.0276
    FORNL :  cpu time      0.0224: real time      0.0224
    STRESS:  cpu time      0.2305: real time      0.2306
    FORCOR:  cpu time      0.0900: real time      0.0901
    FORHAR:  cpu time      0.0252: real time      0.0253
    MIXING:  cpu time      0.1827: real time      0.1829
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      68.66143    67.04326    -5.78604     0.33823    -0.14534    -0.43720
  Hartree   131.42633   131.13794   117.19978     0.14754    -0.07021    -0.04321
  E(xc)     -30.81414   -30.82108   -31.06797     0.00320    -0.00173    -0.00116
  Local    -268.52084  -267.03140  -201.05762    -0.48310     0.21466     0.32965
  n-local   -21.97617   -21.95196   -23.98364     0.01598    -0.00264     0.02042
  augment     1.17928     1.18544     1.77073    -0.00131     0.00071     0.00168
  Kinetic   120.01936   120.38224   142.77208    -0.17322     0.07621     0.05640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10884     0.07805    -0.01909    -0.15269     0.07165    -0.07342
  in kB       0.10091     0.07237    -0.01770    -0.14157     0.06643    -0.06808
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.263E-01 -.663E+02 0.236E+02   -.649E-01 0.730E+02 -.261E+02   -.818E-02 -.670E+01 0.252E+01   -.317E-05 -.130E-04 -.735E-05
   -.582E+02 0.326E+02 0.240E+02   0.644E+02 -.361E+02 -.267E+02   -.598E+01 0.333E+01 0.259E+01   -.262E-04 0.178E-04 0.306E-06
   0.574E+02 0.332E+02 0.236E+02   -.632E+02 -.365E+02 -.261E+02   0.581E+01 0.335E+01 0.251E+01   0.149E-04 0.167E-04 -.820E-05
   0.852E+00 0.386E+00 -.494E+02   -.113E+01 -.379E+00 0.789E+02   0.870E-01 0.177E+00 -.295E+02   0.813E-04 -.135E-04 -.122E-03
 -----------------------------------------------------------------------------------------------
   0.910E-01 -.154E+00 0.218E+02   -.333E-14 -.677E-14 0.000E+00   -.910E-01 0.153E+00 -.218E+02   0.669E-04 0.797E-05 -.137E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70994      5.80610        -0.046753      0.025706      0.023811
      6.81830      5.30763      5.80608         0.210558     -0.198345     -0.098382
      5.18170      5.29263      5.80608         0.025488     -0.011908     -0.008759
      6.00000      5.76507      6.19343        -0.189294      0.184547      0.083330
 -----------------------------------------------------------------------------------
    total drift:                                0.000007     -0.000192     -0.000070


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.54859666 eV

  energy  without entropy=      -19.54859666  energy(sigma->0) =      -19.54859666
 d Force = 0.1595481E-02[-0.613E-02, 0.932E-02]  d Energy = 0.1734054E-02-0.139E-03
 d Force =-0.1484076E+01[-0.151E+01,-0.146E+01]  d Ewald  =-0.1483934E+01-0.142E-03
 


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


    POTLOK:  cpu time      0.2168: real time      0.2170


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000000865953       6.709939561154130       5.806103450469863
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.818299121771020       5.307632173964790       5.806084332477894
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.181700894867959       5.292632182657144       5.806084339647498
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999982495069       5.765065082223771       6.193430877404808
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
      -0.046752704990363       0.025706441195048       0.023811277212821
       0.210558217114468      -0.198344700329265      -0.098381722320722
       0.025488313570089      -0.011908353017664      -0.008759171978408
      -0.189293825694194       0.184546612151881       0.083329617086309
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  1  1
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  2  2
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  3  3
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  1  4
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  2  5
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  3  6
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  1  7
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  2  8
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  3  9
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  1 10
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  2 11
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  3 12
DYMAT: LEAVING
 stress matrix after NEB project (eV)
      0.10884     -0.15269     -0.07342
     -0.15269      0.07805      0.07165
     -0.07342      0.07165     -0.01909
  FORCES: max atom, RMS     0.305539    0.208848
  FORCE total and by dimension    0.417696    0.210558
  Stress total and by dimension    0.293219    0.152686


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4179: real time      0.4187
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0121: real time      0.0121
     LOOP+:  cpu time      7.4189: real time      7.4284


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




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


    POTLOK:  cpu time      0.0732: real time      0.0733
    SETDIJ:  cpu time      0.0933: real time      0.0934
     EDDAV:  cpu time      0.0208: real time      0.0208
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1877: real time      0.1878
    MIXING:  cpu time      0.1660: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      0.5411: real time      0.5416

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5508149E-03  (-0.1513347E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974822 magnetization 

 Broyden mixing:
  rms(total) = 0.11559E-01    rms(broyden)= 0.11539E-01
  rms(prec ) = 0.12438E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110073
  -Hartree energ DENC   =      -379.66860653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89460809
  PAW double counting   =       585.81927191     -587.35284563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.13592280
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54914657 eV

  energy without entropy =      -19.54914657  energy(sigma->0) =      -19.54914657


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




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


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0942: real time      0.0947
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1900
    MIXING:  cpu time      0.1672: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time      0.5585: real time      0.5593

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1452161E-03  (-0.1361405E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2973761 magnetization 

 Broyden mixing:
  rms(total) = 0.71676E-02    rms(broyden)= 0.71659E-02
  rms(prec ) = 0.78517E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8809
  1.8809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110073
  -Hartree energ DENC   =      -379.66327771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89430941
  PAW double counting   =       585.75988503     -587.29397970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.14057722
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54929179 eV

  energy without entropy =      -19.54929179  energy(sigma->0) =      -19.54929179


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




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


    POTLOK:  cpu time      0.0740: real time      0.0741
    SETDIJ:  cpu time      0.0929: real time      0.0930
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1759: real time      0.1760
    MIXING:  cpu time      0.1679: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      0.5386: real time      0.5391

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1868051E-04  (-0.6859826E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974185 magnetization 

 Broyden mixing:
  rms(total) = 0.17198E-02    rms(broyden)= 0.17193E-02
  rms(prec ) = 0.19909E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7379
  0.9958  2.4801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110073
  -Hartree energ DENC   =      -379.64624425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89339114
  PAW double counting   =       585.52058101     -587.05496397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15642280
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54931047 eV

  energy without entropy =      -19.54931047  energy(sigma->0) =      -19.54931047


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




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


    POTLOK:  cpu time      0.0733: real time      0.0739
    SETDIJ:  cpu time      0.0932: real time      0.0933
     EDDAV:  cpu time      0.0343: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1982: real time      0.1983
    MIXING:  cpu time      0.1715: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      0.5706: real time      0.5715

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1493930E-05  (-0.1124253E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974164 magnetization 

 Broyden mixing:
  rms(total) = 0.52153E-03    rms(broyden)= 0.52145E-03
  rms(prec ) = 0.75785E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6068
  2.5483  1.1361  1.1361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110073
  -Hartree energ DENC   =      -379.64778349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89348156
  PAW double counting   =       585.47520317     -587.00973833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15482327
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54931196 eV

  energy without entropy =      -19.54931196  energy(sigma->0) =      -19.54931196


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




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


    POTLOK:  cpu time      0.0737: real time      0.0738
    SETDIJ:  cpu time      0.0933: real time      0.0934
     EDDAV:  cpu time      0.0280: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2236: real time      0.2238
    MIXING:  cpu time      0.1723: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      0.5909: real time      0.5916

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6321398E-05  (-0.1814462E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974084 magnetization 

 Broyden mixing:
  rms(total) = 0.20279E-03    rms(broyden)= 0.20276E-03
  rms(prec ) = 0.38993E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6554
  2.6104  1.0041  1.2836  1.7235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110073
  -Hartree energ DENC   =      -379.65048750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89360716
  PAW double counting   =       585.47358323     -587.00816711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15220246
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54931828 eV

  energy without entropy =      -19.54931828  energy(sigma->0) =      -19.54931828


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




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


    POTLOK:  cpu time      0.0734: real time      0.0736
    SETDIJ:  cpu time      0.0931: real time      0.0932
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1982: real time      0.1991
    MIXING:  cpu time      0.1718: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      0.5644: real time      0.5657

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9372380E-05  (-0.9388568E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974116 magnetization 

 Broyden mixing:
  rms(total) = 0.10465E-03    rms(broyden)= 0.10464E-03
  rms(prec ) = 0.24545E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6798
  2.6688  2.0290  0.9971  1.3521  1.3521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110073
  -Hartree energ DENC   =      -379.65037575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89359281
  PAW double counting   =       585.47365133     -587.00823813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15230632
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54932765 eV

  energy without entropy =      -19.54932765  energy(sigma->0) =      -19.54932765


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




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


    POTLOK:  cpu time      0.0731: real time      0.0732
    SETDIJ:  cpu time      0.0932: real time      0.0932
     EDDAV:  cpu time      0.0343: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1883: real time      0.1889
    MIXING:  cpu time      0.1739: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      0.5628: real time      0.5637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1524815E-04  (-0.1448661E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974158 magnetization 

 Broyden mixing:
  rms(total) = 0.63905E-04    rms(broyden)= 0.63898E-04
  rms(prec ) = 0.12880E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7621
  3.3500  2.4934  1.4579  1.4579  1.0067  0.8067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110073
  -Hartree energ DENC   =      -379.64934995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89354321
  PAW double counting   =       585.49760688     -587.03219906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15329238
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54934290 eV

  energy without entropy =      -19.54934290  energy(sigma->0) =      -19.54934290


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




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


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0935: real time      0.0936
     EDDAV:  cpu time      0.0343: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1991: real time      0.1994
    MIXING:  cpu time      0.1771: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      0.5774: real time      0.5780

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5193094E-05  (-0.1999130E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974129 magnetization 

 Broyden mixing:
  rms(total) = 0.46546E-04    rms(broyden)= 0.46542E-04
  rms(prec ) = 0.95953E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8402
  4.0841  2.5844  1.6808  1.3333  0.9730  1.1130  1.1130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110073
  -Hartree energ DENC   =      -379.64983873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89356846
  PAW double counting   =       585.49861485     -587.03321301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15282807
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54934810 eV

  energy without entropy =      -19.54934810  energy(sigma->0) =      -19.54934810


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




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


    POTLOK:  cpu time      0.0738: real time      0.0740
    SETDIJ:  cpu time      0.0931: real time      0.0932
     EDDAV:  cpu time      0.0342: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1931: real time      0.1932
    MIXING:  cpu time      0.1760: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      0.5702: real time      0.5708

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6977027E-05  (-0.3685363E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974125 magnetization 

 Broyden mixing:
  rms(total) = 0.25358E-04    rms(broyden)= 0.25357E-04
  rms(prec ) = 0.58090E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0924
  5.2869  2.9988  2.5499  1.4804  1.4804  0.9719  0.9857  0.9857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110073
  -Hartree energ DENC   =      -379.64976546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89356163
  PAW double counting   =       585.49181456     -587.02640695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15290724
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54935507 eV

  energy without entropy =      -19.54935507  energy(sigma->0) =      -19.54935507


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




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


    POTLOK:  cpu time      0.0730: real time      0.0732
    SETDIJ:  cpu time      0.0929: real time      0.0930
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1844: real time      0.1845
    MIXING:  cpu time      0.1782: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      0.5628: real time      0.5632

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5650477E-05  (-0.4509711E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974120 magnetization 

 Broyden mixing:
  rms(total) = 0.20460E-04    rms(broyden)= 0.20458E-04
  rms(prec ) = 0.31095E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2474
  6.4478  3.3047  2.4834  2.0650  1.5878  1.3353  0.9238  1.0393  1.0393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110073
  -Hartree energ DENC   =      -379.64968601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89355248
  PAW double counting   =       585.48047268     -587.01505893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15298933
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54936072 eV

  energy without entropy =      -19.54936072  energy(sigma->0) =      -19.54936072


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




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


    POTLOK:  cpu time      0.0941: real time      0.0947
    SETDIJ:  cpu time      0.0934: real time      0.0934
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2104: real time      0.2106
    MIXING:  cpu time      0.1805: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      0.6059: real time      0.6068

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1767740E-05  (-0.7058016E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974123 magnetization 

 Broyden mixing:
  rms(total) = 0.65285E-05    rms(broyden)= 0.65281E-05
  rms(prec ) = 0.13409E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3558
  7.4257  3.8138  2.7098  2.4587  1.5183  1.5183  0.9418  0.9887  1.0915  1.0915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110073
  -Hartree energ DENC   =      -379.64953725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89354489
  PAW double counting   =       585.48675580     -587.02134594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15312839
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54936249 eV

  energy without entropy =      -19.54936249  energy(sigma->0) =      -19.54936249


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




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


    POTLOK:  cpu time      0.0732: real time      0.0733
    SETDIJ:  cpu time      0.0928: real time      0.0928
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1933: real time      0.1935

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5408980E-06  (-0.1523023E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974123 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110073
  -Hartree energ DENC   =      -379.64949422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89354320
  PAW double counting   =       585.48858763     -587.02317898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15316905
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54936303 eV

  energy without entropy =      -19.54936303  energy(sigma->0) =      -19.54936303


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1454       2 -43.2055       3 -43.1455       4 -72.7362
 
 
 
 E-fermi :  -5.8389     XC(G=0):  -0.3920     alpha+bet : -0.0982

 val. band max:       -6.0896563715   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7448522453   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      5.3448041262
 Fermi energy:        -5.8389412691

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0846      2.00000
      2     -11.2271      2.00000
      3     -11.1752      2.00000
      4      -6.0897      2.00000
      5      -0.7449      0.00000
      6       0.3650      0.00000
      7       0.6211      0.00000
      8       0.6290      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.360  -4.071   0.012  -0.004  -0.000
 -4.071  -6.937   0.024  -0.009  -0.000
  0.012   0.024  -0.307  -0.008  -0.000
 -0.004  -0.009  -0.008  -0.328   0.000
 -0.000  -0.000  -0.000   0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.614  -0.681  -0.546   0.213   0.000
 -0.681   0.157   0.103  -0.044   0.000
 -0.546   0.103   0.085  -0.024  -0.000
  0.213  -0.044  -0.024   0.038  -0.000
  0.000   0.000  -0.000  -0.000   0.015


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


    CHARGE:  cpu time      0.3759: real time      0.3762
    FORLOC:  cpu time      0.0360: real time      0.0360
    FORNL :  cpu time      0.0224: real time      0.0225
    STRESS:  cpu time      0.2321: real time      0.2324
    FORCOR:  cpu time      0.0905: real time      0.0905
    FORHAR:  cpu time      0.0252: real time      0.0252
    MIXING:  cpu time      0.1826: real time      0.1827
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      68.43615    67.93404    -6.60912    -0.43382    -0.34681     0.60337
  Hartree   131.35024   131.30267   116.99660    -0.04121    -0.09141     0.16043
  E(xc)     -30.80889   -30.81026   -31.06572    -0.00118    -0.00178     0.00308
  Local    -268.25081  -267.87034  -200.22967     0.32855     0.36031    -0.62889
  n-local   -21.97809   -21.96072   -23.99391     0.01524    -0.01638     0.02877
  augment     1.18081     1.18256     1.77773     0.00169     0.00295    -0.00538
  Kinetic   120.01369   120.08230   142.97456     0.05829     0.13845    -0.24023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07670    -0.00615    -0.01593    -0.07243     0.04534    -0.07886
  in kB       0.07111    -0.00570    -0.01477    -0.06716     0.04204    -0.07312
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.120E-01 -.662E+02 0.237E+02   0.339E-03 0.729E+02 -.262E+02   0.663E-02 -.670E+01 0.251E+01   0.301E-05 0.446E-06 0.346E-05
   -.580E+02 0.335E+02 0.229E+02   0.641E+02 -.370E+02 -.254E+02   -.594E+01 0.343E+01 0.246E+01   0.453E-06 0.271E-05 -.684E-06
   0.574E+02 0.331E+02 0.237E+02   -.632E+02 -.365E+02 -.262E+02   0.581E+01 0.334E+01 0.251E+01   -.807E-05 -.544E-05 0.444E-05
   0.530E+00 -.308E+00 -.485E+02   -.919E+00 0.533E+00 0.778E+02   0.180E+00 -.105E+00 -.292E+02   0.133E-04 0.135E-04 0.504E-05
 -----------------------------------------------------------------------------------------------
   -.526E-01 0.317E-01 0.217E+02   0.147E-13 0.167E-14 0.142E-13   0.526E-01 -.319E-01 -.217E+02   0.864E-05 0.112E-04 0.123E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70994      5.80610         0.018956     -0.014472      0.000589
      6.81830      5.29263      5.82108         0.168331     -0.097176     -0.095594
      5.18170      5.29263      5.80608         0.022662     -0.008794      0.000752
      6.00000      5.76507      6.19343        -0.209949      0.120441      0.094254
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000152     -0.000138


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.54936303 eV

  energy  without entropy=      -19.54936303  energy(sigma->0) =      -19.54936303
 d Force = 0.7615816E-03[ 0.237E-04, 0.150E-02]  d Energy = 0.7663751E-03-0.479E-05
 d Force = 0.1575472E+00[ 0.173E+00, 0.142E+00]  d Ewald  = 0.1575791E+00-0.319E-04
 


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


    POTLOK:  cpu time      0.2160: real time      0.2165


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000000865953       6.709939561154130       5.806103450469863
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.818299121771020       5.292632173964790       5.821084332477894
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.181700894867959       5.292632182657144       5.806084339647498
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999982495069       5.765065082223771       6.193430877404808
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.018956401082739      -0.014471765051030       0.000588792196762
       0.168330885592430      -0.097175550197235      -0.095594315602754
       0.022662194311779      -0.008793908331597       0.000751963567439
      -0.209949480986948       0.120441223579862       0.094253559838553
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  1  1
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  2  2
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  3  3
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  1  4
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  2  5
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  3  6
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  1  7
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  2  8
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  3  9
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  1 10
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  2 11
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  3 12
DYMAT: LEAVING
 stress matrix after NEB project (eV)
      0.07670     -0.07243     -0.07886
     -0.07243     -0.00615      0.04534
     -0.07886      0.04534     -0.01593
  FORCES: max atom, RMS     0.259747    0.169960
  FORCE total and by dimension    0.339920    0.209949
  Stress total and by dimension    0.182250    0.078858


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4044: real time      0.4048
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0116: real time      0.0116
     LOOP+:  cpu time      8.1899: real time      8.2016


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




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


    POTLOK:  cpu time      0.0727: real time      0.0728
    SETDIJ:  cpu time      0.0934: real time      0.0935
     EDDAV:  cpu time      0.0208: real time      0.0208
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1877: real time      0.1878
    MIXING:  cpu time      0.1654: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      0.5402: real time      0.5406

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2751640E-02  (-0.1614741E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2979610 magnetization 

 Broyden mixing:
  rms(total) = 0.16902E-01    rms(broyden)= 0.16889E-01
  rms(prec ) = 0.18197E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.32950742
  -Hartree energ DENC   =      -379.96611682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.90945409
  PAW double counting   =       585.48698860     -587.02157842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.41811340
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54661085 eV

  energy without entropy =      -19.54661085  energy(sigma->0) =      -19.54661085


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




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


    POTLOK:  cpu time      0.0729: real time      0.0730
    SETDIJ:  cpu time      0.0932: real time      0.0933
     EDDAV:  cpu time      0.0342: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1874: real time      0.1876
    MIXING:  cpu time      0.1776: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      0.5654: real time      0.5659

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1367239E-03  (-0.3027313E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2979556 magnetization 

 Broyden mixing:
  rms(total) = 0.10390E-01    rms(broyden)= 0.10387E-01
  rms(prec ) = 0.11385E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3394
  1.3394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.32950742
  -Hartree energ DENC   =      -380.04056789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91372036
  PAW double counting   =       586.81801297     -588.35327244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.34739566
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54674757 eV

  energy without entropy =      -19.54674757  energy(sigma->0) =      -19.54674757


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




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


    POTLOK:  cpu time      0.0830: real time      0.0831
    SETDIJ:  cpu time      0.0933: real time      0.0934
     EDDAV:  cpu time      0.0343: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1889
    MIXING:  cpu time      0.1679: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      0.5670: real time      0.5677

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5062564E-04  (-0.2216699E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2976673 magnetization 

 Broyden mixing:
  rms(total) = 0.42692E-02    rms(broyden)= 0.42687E-02
  rms(prec ) = 0.46911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5739
  0.9540  2.1938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.32950742
  -Hartree energ DENC   =      -380.11144256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91750897
  PAW double counting   =       587.46788981     -589.00373469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.27967358
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54669695 eV

  energy without entropy =      -19.54669695  energy(sigma->0) =      -19.54669695


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




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


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0934: real time      0.0935
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1850: real time      0.1852
    MIXING:  cpu time      0.1688: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      0.5475: real time      0.5480

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1123584E-05  (-0.3532518E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2977163 magnetization 

 Broyden mixing:
  rms(total) = 0.86293E-03    rms(broyden)= 0.86286E-03
  rms(prec ) = 0.10798E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4806
  2.3932  1.0243  1.0243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.32950742
  -Hartree energ DENC   =      -380.10515454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91717199
  PAW double counting   =       587.84390869     -589.37957280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.28580650
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54669807 eV

  energy without entropy =      -19.54669807  energy(sigma->0) =      -19.54669807


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




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


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0932: real time      0.0932
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1902
    MIXING:  cpu time      0.1705: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      0.5541: real time      0.5548

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4409405E-05  (-0.3322055E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2977225 magnetization 

 Broyden mixing:
  rms(total) = 0.41298E-03    rms(broyden)= 0.41295E-03
  rms(prec ) = 0.57654E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5257
  2.4511  0.9023  1.3746  1.3746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.32950742
  -Hartree energ DENC   =      -380.10171002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91698444
  PAW double counting   =       587.94064733     -589.47625642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.28912290
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54670248 eV

  energy without entropy =      -19.54670248  energy(sigma->0) =      -19.54670248


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0933: real time      0.0933
     EDDAV:  cpu time      0.0273: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1896: real time      0.1897
    MIXING:  cpu time      0.1717: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.5549: real time      0.5554

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8535035E-05  (-0.1114801E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2977201 magnetization 

 Broyden mixing:
  rms(total) = 0.14885E-03    rms(broyden)= 0.14883E-03
  rms(prec ) = 0.28468E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5828
  2.5818  2.1197  0.9946  0.9946  1.2234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.32950742
  -Hartree energ DENC   =      -380.10101357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91694402
  PAW double counting   =       587.95029793     -589.48587428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.28982021
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54671102 eV

  energy without entropy =      -19.54671102  energy(sigma->0) =      -19.54671102


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




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


    POTLOK:  cpu time      0.0734: real time      0.0735
    SETDIJ:  cpu time      0.0934: real time      0.0938
     EDDAV:  cpu time      0.0342: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1843: real time      0.1844
    MIXING:  cpu time      0.1730: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      0.5584: real time      0.5591

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8272688E-05  (-0.6951464E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2977251 magnetization 

 Broyden mixing:
  rms(total) = 0.84634E-04    rms(broyden)= 0.84624E-04
  rms(prec ) = 0.18318E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7711
  3.0061  2.5533  1.9654  0.9401  0.9401  1.2218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.32950742
  -Hartree energ DENC   =      -380.09947780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91685167
  PAW double counting   =       587.94666459     -589.48221296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.29129990
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54671929 eV

  energy without entropy =      -19.54671929  energy(sigma->0) =      -19.54671929


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




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


    POTLOK:  cpu time      0.0732: real time      0.0733
    SETDIJ:  cpu time      0.0933: real time      0.0934
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1894
    MIXING:  cpu time      0.1747: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      0.5647: real time      0.5652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1232537E-04  (-0.1343623E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2977257 magnetization 

 Broyden mixing:
  rms(total) = 0.52100E-04    rms(broyden)= 0.52094E-04
  rms(prec ) = 0.95703E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7291
  3.4087  2.4352  1.8971  1.4100  1.0634  0.9448  0.9448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.32950742
  -Hartree energ DENC   =      -380.09927306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91681696
  PAW double counting   =       587.92838793     -589.46392823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.29149031
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54673161 eV

  energy without entropy =      -19.54673161  energy(sigma->0) =      -19.54673161


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0733
    SETDIJ:  cpu time      0.0937: real time      0.0938
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1896
    MIXING:  cpu time      0.1770: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      0.5671: real time      0.5680

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3635396E-05  (-0.1440897E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2977229 magnetization 

 Broyden mixing:
  rms(total) = 0.26735E-04    rms(broyden)= 0.26732E-04
  rms(prec ) = 0.63682E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9206
  4.6000  2.5864  2.2359  1.8285  1.1992  0.9832  0.9832  0.9480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.32950742
  -Hartree energ DENC   =      -380.09977752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91684077
  PAW double counting   =       587.93291117     -589.46845913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.29100563
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54673525 eV

  energy without entropy =      -19.54673525  energy(sigma->0) =      -19.54673525


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0935: real time      0.0936
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1899
    MIXING:  cpu time      0.1789: real time      0.1793
    --------------------------------------------
      LOOP:  cpu time      0.5695: real time      0.5702

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4787275E-05  (-0.3880226E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2977234 magnetization 

 Broyden mixing:
  rms(total) = 0.20409E-04    rms(broyden)= 0.20409E-04
  rms(prec ) = 0.35020E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0222
  5.7542  2.8674  2.3697  1.6338  1.6338  1.0302  1.0302  0.9405  0.9405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.32950742
  -Hartree energ DENC   =      -380.09966811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91682865
  PAW double counting   =       587.93608010     -589.47163159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.29110418
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54674004 eV

  energy without entropy =      -19.54674004  energy(sigma->0) =      -19.54674004


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0731: real time      0.0732
    SETDIJ:  cpu time      0.0933: real time      0.0934
     EDDAV:  cpu time      0.0342: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1851: real time      0.1853
    MIXING:  cpu time      0.1805: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      0.5663: real time      0.5668

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1572874E-05  (-0.5948408E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2977239 magnetization 

 Broyden mixing:
  rms(total) = 0.10046E-04    rms(broyden)= 0.10045E-04
  rms(prec ) = 0.19681E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2891
  7.2954  3.7498  2.5935  2.2754  1.8348  1.2413  1.0125  0.9648  0.9648  0.9588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.32950742
  -Hartree energ DENC   =      -380.09962508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91682518
  PAW double counting   =       587.93764012     -589.47319148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.29114544
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54674161 eV

  energy without entropy =      -19.54674161  energy(sigma->0) =      -19.54674161


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0732
    SETDIJ:  cpu time      0.0933: real time      0.0933
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1884
    MIXING:  cpu time      0.1826: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time      0.5644: real time      0.5649

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1008407E-05  (-0.4523727E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2977241 magnetization 

 Broyden mixing:
  rms(total) = 0.91260E-05    rms(broyden)= 0.91258E-05
  rms(prec ) = 0.12206E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3302
  7.8937  4.0063  2.7603  2.3582  1.7876  1.7876  0.9580  0.9580  1.1050  1.0655
  0.9518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.32950742
  -Hartree energ DENC   =      -380.09962482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91682464
  PAW double counting   =       587.93818927     -589.47373964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.29114717
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54674262 eV

  energy without entropy =      -19.54674262  energy(sigma->0) =      -19.54674262


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0731: real time      0.0732
    SETDIJ:  cpu time      0.0932: real time      0.0932
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1936: real time      0.1938

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3365325E-06  (-0.7628973E-09)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2977241 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.32950742
  -Hartree energ DENC   =      -380.09965101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91682503
  PAW double counting   =       587.93679821     -589.47234861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.29112166
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54674295 eV

  energy without entropy =      -19.54674295  energy(sigma->0) =      -19.54674295


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1515       2 -43.1468       3 -43.2729       4 -72.7371
 
 
 
 E-fermi :  -5.8550     XC(G=0):  -0.3908     alpha+bet : -0.0982

 val. band max:       -6.1159057321   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7434061117   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      5.3724996204
 Fermi energy:        -5.8550125563

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1249      2.00000
      2     -11.2309      2.00000
      3     -11.1738      2.00000
      4      -6.1159      2.00000
      5      -0.7434      0.00000
      6       0.3695      0.00000
      7       0.6214      0.00000
      8       0.6303      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.360  -4.071   0.012  -0.004   0.000
 -4.071  -6.938   0.024  -0.009   0.000
  0.012   0.024  -0.307  -0.008   0.000
 -0.004  -0.009  -0.008  -0.327  -0.000
  0.000   0.000   0.000  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.614  -0.681  -0.546   0.213  -0.000
 -0.681   0.157   0.103  -0.044  -0.000
 -0.546   0.103   0.085  -0.025   0.000
  0.213  -0.044  -0.025   0.038  -0.000
 -0.000  -0.000   0.000  -0.000   0.015


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


    CHARGE:  cpu time      0.2547: real time      0.2549
    FORLOC:  cpu time      0.0277: real time      0.0277
    FORNL :  cpu time      0.0221: real time      0.0221
    STRESS:  cpu time      0.2284: real time      0.2287
    FORCOR:  cpu time      0.0900: real time      0.0901
    FORHAR:  cpu time      0.0252: real time      0.0252
    MIXING:  cpu time      0.1844: real time      0.1845
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      67.63627    68.31998    -5.62677     0.43015     0.44735     0.36677
  Hartree   131.22764   131.53139   117.34060    -0.02689     0.04490    -0.02129
  E(xc)     -30.83985   -30.83349   -31.08593    -0.00019     0.00117    -0.00039
  Local    -267.46323  -268.44863  -201.34325    -0.19100    -0.33761    -0.16780
  n-local   -22.03131   -21.99941   -24.02728    -0.03122    -0.02031    -0.02685
  augment     1.18494     1.18221     1.77206    -0.00180    -0.00219    -0.00119
  Kinetic   120.50195   120.15907   142.84358     0.01625    -0.05750     0.01083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.35002     0.04472     0.00660     0.19530     0.07582     0.16008
  in kB       0.32453     0.04146     0.00612     0.18108     0.07029     0.14842
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.140E-01 -.663E+02 0.236E+02   -.124E-01 0.730E+02 -.261E+02   -.161E-02 -.670E+01 0.251E+01   -.341E-07 -.197E-05 -.193E-05
   -.574E+02 0.331E+02 0.236E+02   0.633E+02 -.365E+02 -.261E+02   -.580E+01 0.335E+01 0.251E+01   -.236E-05 0.374E-05 0.258E-06
   0.578E+02 0.339E+02 0.242E+02   -.642E+02 -.377E+02 -.271E+02   0.598E+01 0.353E+01 0.265E+01   0.239E-05 0.347E-05 -.163E-05
   -.611E+00 -.869E+00 -.497E+02   0.946E+00 0.115E+01 0.793E+02   0.779E-01 -.890E-01 -.295E+02   0.184E-04 0.184E-04 -.152E-04
 -----------------------------------------------------------------------------------------------
   -.265E+00 -.925E-01 0.218E+02   0.666E-15 0.133E-13 -.142E-13   0.264E+00 0.923E-01 -.218E+02   0.184E-04 0.237E-04 -.185E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70994      5.80610         0.000028     -0.003490      0.003561
      6.81830      5.29263      5.80608         0.037481      0.025312      0.022697
      5.19670      5.29263      5.80608        -0.450345     -0.217006     -0.175928
      6.00000      5.76507      6.19343         0.412835      0.195184      0.149670
 -----------------------------------------------------------------------------------
    total drift:                               -0.000097     -0.000162     -0.000027


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.54674295 eV

  energy  without entropy=      -19.54674295  energy(sigma->0) =      -19.54674295
 d Force =-0.2660892E-02[-0.710E-02, 0.177E-02]  d Energy =-0.2620076E-02-0.408E-04
 d Force =-0.5684607E+00[-0.571E+00,-0.566E+00]  d Ewald  =-0.5684067E+00-0.540E-04
 


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


    POTLOK:  cpu time      0.2163: real time      0.2164


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000000865953       6.709939561154130       5.806103450469863
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.818299121771020       5.292632173964790       5.806084332477894
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.196700894867958       5.292632182657144       5.806084339647498
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999982495069       5.765065082223771       6.193430877404808
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.000028257395462      -0.003490297677526       0.003560506124684
       0.037481461090380       0.025311591072535       0.022697321734459
      -0.450344782673487      -0.217005579715480      -0.175927565558692
       0.412835064187644       0.195184286320471       0.149669737699550
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  1  1
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  2  2
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  3  3
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  1  4
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  2  5
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  3  6
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  1  7
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  2  8
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  3  9
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  1 10
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  2 11
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  3 12
DYMAT: LEAVING
 stress matrix after NEB project (eV)
      0.35002      0.19530      0.16008
      0.19530      0.04472      0.07582
      0.16008      0.07582      0.00660
  FORCES: max atom, RMS     0.529955    0.358597
  FORCE total and by dimension    0.717195    0.450345
  Stress total and by dimension    0.513402    0.350017


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.4061: real time      0.4065
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0116: real time      0.0116
     LOOP+:  cpu time      8.5348: real time      8.5445


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




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


    POTLOK:  cpu time      0.0726: real time      0.0727
    SETDIJ:  cpu time      0.0936: real time      0.0937
     EDDAV:  cpu time      0.0208: real time      0.0208
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1893: real time      0.1894
    MIXING:  cpu time      0.1657: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      0.5421: real time      0.5425

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1761327E-02  (-0.1569572E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2967219 magnetization 

 Broyden mixing:
  rms(total) = 0.12913E-01    rms(broyden)= 0.12898E-01
  rms(prec ) = 0.14100E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867992
  -Hartree energ DENC   =      -379.87734555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.90564437
  PAW double counting   =       587.93651524     -589.47206578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09317982
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54850395 eV

  energy without entropy =      -19.54850395  energy(sigma->0) =      -19.54850395


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




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


    POTLOK:  cpu time      0.0731: real time      0.0732
    SETDIJ:  cpu time      0.0933: real time      0.0933
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1850: real time      0.1852
    MIXING:  cpu time      0.1684: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      0.5471: real time      0.5477

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4456036E-04  (-0.1162758E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2969453 magnetization 

 Broyden mixing:
  rms(total) = 0.77539E-02    rms(broyden)= 0.77523E-02
  rms(prec ) = 0.84955E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8764
  1.8764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867992
  -Hartree energ DENC   =      -379.79707883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.90119838
  PAW double counting   =       586.92940811     -588.46371156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.17029220
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54854851 eV

  energy without entropy =      -19.54854851  energy(sigma->0) =      -19.54854851


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




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


    POTLOK:  cpu time      0.0729: real time      0.0730
    SETDIJ:  cpu time      0.0946: real time      0.0946
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1990: real time      0.1992
    MIXING:  cpu time      0.1700: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      0.5637: real time      0.5643

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7875642E-05  (-0.1793536E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2971617 magnetization 

 Broyden mixing:
  rms(total) = 0.20777E-02    rms(broyden)= 0.20772E-02
  rms(prec ) = 0.23900E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6403
  1.0079  2.2726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867992
  -Hartree energ DENC   =      -379.74303494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89818570
  PAW double counting   =       586.07525053     -587.60868597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.22219930
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54855638 eV

  energy without entropy =      -19.54855638  energy(sigma->0) =      -19.54855638


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




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


    POTLOK:  cpu time      0.0732: real time      0.0733
    SETDIJ:  cpu time      0.0945: real time      0.0946
     EDDAV:  cpu time      0.0275: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1865: real time      0.1867
    MIXING:  cpu time      0.1708: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      0.5526: real time      0.5532

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1891373E-05  (-0.2570614E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970651 magnetization 

 Broyden mixing:
  rms(total) = 0.73012E-03    rms(broyden)= 0.73004E-03
  rms(prec ) = 0.90538E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5498
  2.5167  1.0663  1.0663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867992
  -Hartree energ DENC   =      -379.76403187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89927418
  PAW double counting   =       585.91725472     -587.45084604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20213686
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54855827 eV

  energy without entropy =      -19.54855827  energy(sigma->0) =      -19.54855827


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




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


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0943: real time      0.0944
     EDDAV:  cpu time      0.0272: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1895: real time      0.1897
    MIXING:  cpu time      0.1726: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      0.5567: real time      0.5571

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3699592E-05  (-0.6839114E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970722 magnetization 

 Broyden mixing:
  rms(total) = 0.29893E-03    rms(broyden)= 0.29892E-03
  rms(prec ) = 0.45844E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6148
  2.5560  1.7780  0.9858  1.1394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867992
  -Hartree energ DENC   =      -379.76287788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89918844
  PAW double counting   =       585.81176679     -587.34531015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20325677
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54856197 eV

  energy without entropy =      -19.54856197  energy(sigma->0) =      -19.54856197


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0946: real time      0.0949
     EDDAV:  cpu time      0.0209: real time      0.0209
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2084: real time      0.2085
    MIXING:  cpu time      0.1746: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      0.5715: real time      0.5722

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8149533E-05  (-0.1413725E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970654 magnetization 

 Broyden mixing:
  rms(total) = 0.87468E-04    rms(broyden)= 0.87432E-04
  rms(prec ) = 0.21170E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6503
  2.7081  1.9983  1.4870  1.0289  1.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867992
  -Hartree energ DENC   =      -379.76479048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89928189
  PAW double counting   =       585.80532173     -587.33888958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20142127
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54857012 eV

  energy without entropy =      -19.54857012  energy(sigma->0) =      -19.54857012


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




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


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0950: real time      0.0951
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1864: real time      0.1865
    MIXING:  cpu time      0.1755: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      0.5576: real time      0.5581

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9433265E-05  (-0.8160006E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970619 magnetization 

 Broyden mixing:
  rms(total) = 0.86926E-04    rms(broyden)= 0.86910E-04
  rms(prec ) = 0.14671E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6845
  2.7620  2.4590  1.9172  1.1566  0.9062  0.9062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867992
  -Hartree energ DENC   =      -379.76531412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89930725
  PAW double counting   =       585.80546187     -587.33903768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20092447
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54857956 eV

  energy without entropy =      -19.54857956  energy(sigma->0) =      -19.54857956


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0737
    SETDIJ:  cpu time      0.0949: real time      0.0949
     EDDAV:  cpu time      0.0343: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1904: real time      0.1905
    MIXING:  cpu time      0.1776: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      0.5706: real time      0.5713

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6203075E-05  (-0.3218317E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970628 magnetization 

 Broyden mixing:
  rms(total) = 0.49755E-04    rms(broyden)= 0.49753E-04
  rms(prec ) = 0.92394E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8364
  3.8559  2.5307  1.7358  1.7358  1.0019  1.0019  0.9932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867992
  -Hartree energ DENC   =      -379.76496007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89928901
  PAW double counting   =       585.81579491     -587.34937260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20126460
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54858576 eV

  energy without entropy =      -19.54858576  energy(sigma->0) =      -19.54858576


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




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


    POTLOK:  cpu time      0.0729: real time      0.0730
    SETDIJ:  cpu time      0.0945: real time      0.0945
     EDDAV:  cpu time      0.0344: real time      0.0344
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1904: real time      0.1906
    MIXING:  cpu time      0.1785: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time      0.5708: real time      0.5715

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5727246E-05  (-0.3242827E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970655 magnetization 

 Broyden mixing:
  rms(total) = 0.19315E-04    rms(broyden)= 0.19310E-04
  rms(prec ) = 0.48256E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0560
  5.1739  2.8241  2.4512  1.6329  1.3678  0.9909  0.9909  1.0162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867992
  -Hartree energ DENC   =      -379.76426716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89925108
  PAW double counting   =       585.81899508     -587.35256873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20192935
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54859149 eV

  energy without entropy =      -19.54859149  energy(sigma->0) =      -19.54859149


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0944: real time      0.0944
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1858: real time      0.1860
    MIXING:  cpu time      0.1803: real time      0.1804
    --------------------------------------------
      LOOP:  cpu time      0.5611: real time      0.5615

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3840961E-05  (-0.2112341E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970654 magnetization 

 Broyden mixing:
  rms(total) = 0.26741E-04    rms(broyden)= 0.26741E-04
  rms(prec ) = 0.35030E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1325
  5.8560  3.1039  2.4814  1.8414  1.8414  0.9744  0.9744  1.0599  1.0599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867992
  -Hartree energ DENC   =      -379.76410750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89924249
  PAW double counting   =       585.81910124     -587.35267476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20208438
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54859533 eV

  energy without entropy =      -19.54859533  energy(sigma->0) =      -19.54859533


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0949: real time      0.0949
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1975: real time      0.1979
    MIXING:  cpu time      0.1835: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time      0.5769: real time      0.5776

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1475705E-05  (-0.4457718E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970644 magnetization 

 Broyden mixing:
  rms(total) = 0.60713E-05    rms(broyden)= 0.60693E-05
  rms(prec ) = 0.12260E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3200
  7.3008  3.7961  2.6575  2.3508  1.8102  1.2752  0.9884  0.9884  1.0580  0.9742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867992
  -Hartree energ DENC   =      -379.76429490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89925179
  PAW double counting   =       585.81542099     -587.34899536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20190692
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54859680 eV

  energy without entropy =      -19.54859680  energy(sigma->0) =      -19.54859680


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0732: real time      0.0733
    SETDIJ:  cpu time      0.0947: real time      0.0947
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1953: real time      0.1954

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4499283E-06  (-0.1040869E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2970644 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.91867992
  -Hartree energ DENC   =      -379.76425597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89924966
  PAW double counting   =       585.81474680     -587.34832050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.20194483
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54859725 eV

  energy without entropy =      -19.54859725  energy(sigma->0) =      -19.54859725


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1450       2 -43.1533       3 -43.2190       4 -72.7399
 
 
 
 E-fermi :  -5.8517     XC(G=0):  -0.3922     alpha+bet : -0.0982

 val. band max:       -6.1122656795   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7460174168   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      5.3662482627
 Fermi energy:        -5.8516517704

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1045      2.00000
      2     -11.2293      2.00000
      3     -11.1549      2.00000
      4      -6.1123      2.00000
      5      -0.7460      0.00000
      6       0.3656      0.00000
      7       0.6251      0.00000
      8       0.6264      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.360  -4.071   0.012  -0.004  -0.000
 -4.071  -6.937   0.024  -0.009  -0.000
  0.012   0.024  -0.307  -0.008  -0.000
 -0.004  -0.009  -0.008  -0.328   0.000
 -0.000  -0.000  -0.000   0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.615  -0.681  -0.546   0.213   0.000
 -0.681   0.158   0.103  -0.044   0.000
 -0.546   0.103   0.085  -0.024   0.000
  0.213  -0.044  -0.024   0.038   0.000
  0.000   0.000   0.000   0.000   0.015


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


    CHARGE:  cpu time      0.2595: real time      0.2597
    FORLOC:  cpu time      0.0276: real time      0.0277
    FORNL :  cpu time      0.0224: real time      0.0224
    STRESS:  cpu time      0.2294: real time      0.2298
    FORCOR:  cpu time      0.0901: real time      0.0901
    FORHAR:  cpu time      0.0252: real time      0.0252
    MIXING:  cpu time      0.1836: real time      0.1838
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      68.66143    67.04326    -5.78604    -0.33823    -0.14534     0.43720
  Hartree   131.42633   131.13796   117.19980    -0.14754    -0.07021     0.04321
  E(xc)     -30.81414   -30.82108   -31.06797    -0.00320    -0.00173     0.00116
  Local    -268.52084  -267.03142  -201.05762     0.48309     0.21466    -0.32965
  n-local   -21.97617   -21.95196   -23.98364    -0.01598    -0.00264    -0.02042
  augment     1.17928     1.18544     1.77073     0.00131     0.00071    -0.00168
  Kinetic   120.01940   120.38226   142.77208     0.17323     0.07621    -0.05641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10887     0.07807    -0.01907     0.15268     0.07165     0.07341
  in kB       0.10094     0.07239    -0.01768     0.14157     0.06643     0.06807
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.263E-01 -.663E+02 0.236E+02   0.649E-01 0.730E+02 -.261E+02   0.818E-02 -.670E+01 0.252E+01   0.818E-05 -.710E-05 0.219E-06
   -.574E+02 0.332E+02 0.236E+02   0.632E+02 -.365E+02 -.261E+02   -.581E+01 0.335E+01 0.251E+01   -.154E-04 0.966E-05 0.445E-05
   0.582E+02 0.326E+02 0.240E+02   -.644E+02 -.361E+02 -.267E+02   0.598E+01 0.333E+01 0.259E+01   0.225E-04 0.400E-05 0.632E-05
   -.852E+00 0.386E+00 -.494E+02   0.113E+01 -.379E+00 0.789E+02   -.870E-01 0.177E+00 -.295E+02   0.221E-04 -.109E-03 -.499E-04
 -----------------------------------------------------------------------------------------------
   -.911E-01 -.154E+00 0.218E+02   -.289E-14 -.105E-13 -.142E-13   0.910E-01 0.153E+00 -.218E+02   0.374E-04 -.102E-03 -.389E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70994      5.80610         0.046757      0.025698      0.023820
      6.81830      5.29263      5.80608        -0.025487     -0.011906     -0.008755
      5.18170      5.30763      5.80608        -0.210544     -0.198341     -0.098372
      6.00000      5.76507      6.19343         0.189274      0.184549      0.083306
 -----------------------------------------------------------------------------------
    total drift:                               -0.000017     -0.000212     -0.000071


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.54859725 eV

  energy  without entropy=      -19.54859725  energy(sigma->0) =      -19.54859725
 d Force = 0.1841567E-02[ 0.183E-03, 0.350E-02]  d Energy = 0.1854298E-02-0.127E-04
 d Force = 0.4107219E+00[ 0.424E+00, 0.398E+00]  d Ewald  = 0.4108275E+00-0.106E-03
 


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


    POTLOK:  cpu time      0.2174: real time      0.2175


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000000865953       6.709939561154130       5.806103450469863
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.818299121771020       5.292632173964790       5.806084332477894
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.181700894867959       5.307632182657144       5.806084339647498
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999982495069       5.765065082223771       6.193430877404808
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.046756639959983       0.025697808981776       0.023820432156080
      -0.025487041295979      -0.011906081237417      -0.008754625903502
      -0.210544084452610      -0.198341053169034      -0.098372270829158
       0.189274485788606       0.184549325424675       0.083306464576580
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  1  1
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  2  2
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  3  3
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  1  4
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  2  5
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  3  6
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  1  7
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  2  8
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  3  9
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  1 10
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  2 11
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  3 12
DYMAT: LEAVING
 stress matrix after NEB project (eV)
      0.10887      0.15268      0.07341
      0.15268      0.07807      0.07165
      0.07341      0.07165     -0.01907
  FORCES: max atom, RMS     0.305524    0.208836
  FORCE total and by dimension    0.417672    0.210544
  Stress total and by dimension    0.293229    0.152684


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4595: real time      0.4598
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0115: real time      0.0115
     LOOP+:  cpu time      8.0486: real time      8.0577


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




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


    POTLOK:  cpu time      0.0905: real time      0.0907
    SETDIJ:  cpu time      0.0944: real time      0.0944
     EDDAV:  cpu time      0.0208: real time      0.0208
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2081: real time      0.2083
    MIXING:  cpu time      0.1678: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      0.5817: real time      0.5821

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5514055E-03  (-0.1513471E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974886 magnetization 

 Broyden mixing:
  rms(total) = 0.11561E-01    rms(broyden)= 0.11541E-01
  rms(prec ) = 0.12441E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110077
  -Hartree energ DENC   =      -379.66868502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89461157
  PAW double counting   =       585.81696128     -587.35053519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.13584930
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54914821 eV

  energy without entropy =      -19.54914821  energy(sigma->0) =      -19.54914821


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




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


    POTLOK:  cpu time      0.0730: real time      0.0732
    SETDIJ:  cpu time      0.0951: real time      0.0952
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1905: real time      0.1908
    MIXING:  cpu time      0.1692: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      0.5621: real time      0.5627

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1440982E-03  (-0.1347826E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2973702 magnetization 

 Broyden mixing:
  rms(total) = 0.71653E-02    rms(broyden)= 0.71635E-02
  rms(prec ) = 0.78499E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8883
  1.8883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110077
  -Hartree energ DENC   =      -379.66426414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89436737
  PAW double counting   =       585.76367537     -587.29777782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.13964153
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54929231 eV

  energy without entropy =      -19.54929231  energy(sigma->0) =      -19.54929231


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




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


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0952: real time      0.0953
     EDDAV:  cpu time      0.0342: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1919: real time      0.1921
    MIXING:  cpu time      0.1703: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      0.5649: real time      0.5654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1852448E-04  (-0.7157484E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974186 magnetization 

 Broyden mixing:
  rms(total) = 0.17057E-02    rms(broyden)= 0.17053E-02
  rms(prec ) = 0.19772E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7345
  0.9893  2.4798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110077
  -Hartree energ DENC   =      -379.64577441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89336100
  PAW double counting   =       585.51386364     -587.04823542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15687409
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54931083 eV

  energy without entropy =      -19.54931083  energy(sigma->0) =      -19.54931083


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




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


    POTLOK:  cpu time      0.0732: real time      0.0733
    SETDIJ:  cpu time      0.0952: real time      0.0954
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1919: real time      0.1921
    MIXING:  cpu time      0.1711: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.5592: real time      0.5598

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1125454E-05  (-0.9662780E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974160 magnetization 

 Broyden mixing:
  rms(total) = 0.50555E-03    rms(broyden)= 0.50547E-03
  rms(prec ) = 0.74540E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6259
  2.5529  1.1624  1.1624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110077
  -Hartree energ DENC   =      -379.64776860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89347067
  PAW double counting   =       585.45630156     -586.99082770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15483633
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54931196 eV

  energy without entropy =      -19.54931196  energy(sigma->0) =      -19.54931196


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




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


    POTLOK:  cpu time      0.0731: real time      0.0733
    SETDIJ:  cpu time      0.0948: real time      0.0948
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1900
    MIXING:  cpu time      0.1721: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      0.5572: real time      0.5577

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6317301E-05  (-0.1818777E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974091 magnetization 

 Broyden mixing:
  rms(total) = 0.19814E-03    rms(broyden)= 0.19811E-03
  rms(prec ) = 0.38568E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6728
  2.6184  1.0017  1.2564  1.8147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110077
  -Hartree energ DENC   =      -379.65040124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89360000
  PAW double counting   =       585.47004248     -587.00462265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15228531
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54931827 eV

  energy without entropy =      -19.54931827  energy(sigma->0) =      -19.54931827


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0739
    SETDIJ:  cpu time      0.0946: real time      0.0947
     EDDAV:  cpu time      0.0356: real time      0.0356
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1890: real time      0.1891
    MIXING:  cpu time      0.1737: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time      0.5663: real time      0.5672

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9667292E-05  (-0.9803300E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974116 magnetization 

 Broyden mixing:
  rms(total) = 0.10056E-03    rms(broyden)= 0.10055E-03
  rms(prec ) = 0.23990E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6119
  2.6369  1.9028  0.9534  1.1284  1.4382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110077
  -Hartree energ DENC   =      -379.65038081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89359339
  PAW double counting   =       585.47663039     -587.01121823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15230112
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54932794 eV

  energy without entropy =      -19.54932794  energy(sigma->0) =      -19.54932794


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




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


    POTLOK:  cpu time      0.0732: real time      0.0732
    SETDIJ:  cpu time      0.0945: real time      0.0946
     EDDAV:  cpu time      0.0357: real time      0.0357
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1895
    MIXING:  cpu time      0.1750: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time      0.5678: real time      0.5682

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1339050E-04  (-0.1043170E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974144 magnetization 

 Broyden mixing:
  rms(total) = 0.54954E-04    rms(broyden)= 0.54948E-04
  rms(prec ) = 0.13437E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8188
  3.5056  2.5102  1.5105  1.5105  1.0100  0.8662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110077
  -Hartree energ DENC   =      -379.64956136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89355316
  PAW double counting   =       585.49236032     -587.02695068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15309122
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54934133 eV

  energy without entropy =      -19.54934133  energy(sigma->0) =      -19.54934133


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0732: real time      0.0733
    SETDIJ:  cpu time      0.0947: real time      0.0947
     EDDAV:  cpu time      0.0357: real time      0.0357
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2101: real time      0.2103
    MIXING:  cpu time      0.1782: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time      0.5921: real time      0.5925

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7892397E-05  (-0.4766545E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974124 magnetization 

 Broyden mixing:
  rms(total) = 0.38085E-04    rms(broyden)= 0.38081E-04
  rms(prec ) = 0.87137E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8727
  4.0844  2.5900  1.8452  0.9393  1.0781  1.2858  1.2858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110077
  -Hartree energ DENC   =      -379.64994349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89357341
  PAW double counting   =       585.49609654     -587.03069398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15273014
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54934922 eV

  energy without entropy =      -19.54934922  energy(sigma->0) =      -19.54934922


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0945: real time      0.0945
     EDDAV:  cpu time      0.0358: real time      0.0359
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1896: real time      0.1900
    MIXING:  cpu time      0.1785: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time      0.5718: real time      0.5725

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7134446E-05  (-0.4010918E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974126 magnetization 

 Broyden mixing:
  rms(total) = 0.21481E-04    rms(broyden)= 0.21479E-04
  rms(prec ) = 0.50756E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0603
  5.2513  2.8340  2.4698  1.5265  1.5265  1.0090  0.9328  0.9328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110077
  -Hartree energ DENC   =      -379.64972292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89355816
  PAW double counting   =       585.48941914     -587.02400988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15294931
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54935636 eV

  energy without entropy =      -19.54935636  energy(sigma->0) =      -19.54935636


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




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


    POTLOK:  cpu time      0.0731: real time      0.0732
    SETDIJ:  cpu time      0.0949: real time      0.0949
     EDDAV:  cpu time      0.0357: real time      0.0358
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1865: real time      0.1866
    MIXING:  cpu time      0.1811: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time      0.5714: real time      0.5719

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4198717E-05  (-0.2604526E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974124 magnetization 

 Broyden mixing:
  rms(total) = 0.14391E-04    rms(broyden)= 0.14390E-04
  rms(prec ) = 0.27969E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2900
  6.6365  3.4649  2.5627  1.8857  1.7956  1.3176  0.9002  1.0483  0.9987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110077
  -Hartree energ DENC   =      -379.64961314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89354901
  PAW double counting   =       585.48341917     -587.01800648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15305756
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54936056 eV

  energy without entropy =      -19.54936056  energy(sigma->0) =      -19.54936056


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0740
    SETDIJ:  cpu time      0.0946: real time      0.0947
     EDDAV:  cpu time      0.0285: real time      0.0285
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1972: real time      0.1974
    MIXING:  cpu time      0.1821: real time      0.1823
    --------------------------------------------
      LOOP:  cpu time      0.5765: real time      0.5769

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1900718E-05  (-0.9070106E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974121 magnetization 

 Broyden mixing:
  rms(total) = 0.70508E-05    rms(broyden)= 0.70501E-05
  rms(prec ) = 0.13717E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3946
  7.5537  3.8844  2.7485  2.5001  1.5853  1.5853  1.0863  1.0863  0.9137  1.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110077
  -Hartree energ DENC   =      -379.64956956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89354657
  PAW double counting   =       585.48575705     -587.02034698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15309799
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54936246 eV

  energy without entropy =      -19.54936246  energy(sigma->0) =      -19.54936246


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0737
    SETDIJ:  cpu time      0.0945: real time      0.0946
     EDDAV:  cpu time      0.0290: real time      0.0290
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1971: real time      0.1973

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6322828E-06  (-0.1939702E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2974121 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.76110077
  -Hartree energ DENC   =      -379.64950735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89354381
  PAW double counting   =       585.48788326     -587.02247410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.15315716
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54936309 eV

  energy without entropy =      -19.54936309  energy(sigma->0) =      -19.54936309


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1454       2 -43.1455       3 -43.2055       4 -72.7362
 
 
 
 E-fermi :  -5.8390     XC(G=0):  -0.3916     alpha+bet : -0.0982

 val. band max:       -6.0896547834   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7448772633   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      5.3447775202
 Fermi energy:        -5.8389785784

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0845      2.00000
      2     -11.2271      2.00000
      3     -11.1752      2.00000
      4      -6.0897      2.00000
      5      -0.7449      0.00000
      6       0.3658      0.00000
      7       0.6211      0.00000
      8       0.6289      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.360  -4.071   0.012  -0.004   0.000
 -4.071  -6.937   0.024  -0.009   0.000
  0.012   0.024  -0.307  -0.008   0.000
 -0.004  -0.009  -0.008  -0.328  -0.000
  0.000   0.000   0.000  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.614  -0.681  -0.546   0.213  -0.000
 -0.681   0.157   0.103  -0.044  -0.000
 -0.546   0.103   0.085  -0.024   0.000
  0.213  -0.044  -0.024   0.038   0.000
 -0.000  -0.000   0.000   0.000   0.015


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


    CHARGE:  cpu time      0.2622: real time      0.2624
    FORLOC:  cpu time      0.0304: real time      0.0304
    FORNL :  cpu time      0.0244: real time      0.0244
    STRESS:  cpu time      0.2364: real time      0.2366
    FORCOR:  cpu time      0.0960: real time      0.0961
    FORHAR:  cpu time      0.0279: real time      0.0279
    MIXING:  cpu time      0.1854: real time      0.1856
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      68.43615    67.93404    -6.60912     0.43382    -0.34681    -0.60336
  Hartree   131.35023   131.30266   116.99659     0.04122    -0.09141    -0.16044
  E(xc)     -30.80889   -30.81026   -31.06572     0.00118    -0.00178    -0.00308
  Local    -268.25080  -267.87033  -200.22966    -0.32856     0.36031     0.62889
  n-local   -21.97809   -21.96072   -23.99390    -0.01524    -0.01638    -0.02877
  augment     1.18081     1.18256     1.77773    -0.00169     0.00295     0.00538
  Kinetic   120.01368   120.08229   142.97454    -0.05829     0.13845     0.24024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07668    -0.00617    -0.01595     0.07243     0.04534     0.07886
  in kB       0.07110    -0.00572    -0.01479     0.06716     0.04204     0.07312
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.120E-01 -.662E+02 0.237E+02   -.336E-03 0.729E+02 -.262E+02   -.663E-02 -.670E+01 0.251E+01   -.542E-05 -.234E-05 0.242E-05
   -.574E+02 0.331E+02 0.237E+02   0.632E+02 -.365E+02 -.262E+02   -.581E+01 0.334E+01 0.251E+01   0.288E-05 -.396E-05 0.411E-05
   0.580E+02 0.335E+02 0.229E+02   -.641E+02 -.370E+02 -.254E+02   0.594E+01 0.343E+01 0.246E+01   0.286E-05 0.691E-05 -.350E-06
   -.530E+00 -.308E+00 -.485E+02   0.919E+00 0.533E+00 0.778E+02   -.180E+00 -.105E+00 -.292E+02   -.429E-04 -.969E-06 -.430E-05
 -----------------------------------------------------------------------------------------------
   0.527E-01 0.317E-01 0.217E+02   -.111E-13 0.833E-14 0.000E+00   -.526E-01 -.319E-01 -.217E+02   -.426E-04 -.354E-06 0.188E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70994      5.80610        -0.018958     -0.014471      0.000586
      6.81830      5.29263      5.80608        -0.022663     -0.008794      0.000749
      5.18170      5.29263      5.82108        -0.168338     -0.097178     -0.095597
      6.00000      5.76507      6.19343         0.209959      0.120443      0.094261
 -----------------------------------------------------------------------------------
    total drift:                                0.000011     -0.000152     -0.000132


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.54936309 eV

  energy  without entropy=      -19.54936309  energy(sigma->0) =      -19.54936309
 d Force = 0.7616290E-03[ 0.237E-04, 0.150E-02]  d Energy = 0.7658373E-03-0.421E-05
 d Force = 0.1575472E+00[ 0.173E+00, 0.142E+00]  d Ewald  = 0.1575791E+00-0.319E-04
 


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


    POTLOK:  cpu time      0.2181: real time      0.2183


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000000865953       6.709939561154130       5.806103450469863
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.818299121771020       5.292632173964790       5.806084332477894
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.181700894867959       5.292632182657144       5.821084339647498
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999982495069       5.765065082223771       6.193430877404808
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
      -0.018958224392556      -0.014470572078654       0.000586281326218
      -0.022663185196862      -0.008793763461965       0.000749221924218
      -0.168337956613794      -0.097178448937447      -0.095596700665956
       0.209959366203213       0.120442784478066       0.094261197415520
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  1  1
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  2  2
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  3  3
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  1  4
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  2  5
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  3  6
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  1  7
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  2  8
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  3  9
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  1 10
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  2 11
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  3 12
DYMAT: LEAVING
 stress matrix after NEB project (eV)
      0.07668      0.07243      0.07886
      0.07243     -0.00617      0.04534
      0.07886      0.04534     -0.01595
  FORCES: max atom, RMS     0.259759    0.169967
  FORCE total and by dimension    0.339934    0.209959
  Stress total and by dimension    0.182249    0.078862


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4267: real time      0.4271
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0118: real time      0.0118
     LOOP+:  cpu time      8.1592: real time      8.1686


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




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


    POTLOK:  cpu time      0.0728: real time      0.0729
    SETDIJ:  cpu time      0.0951: real time      0.0953
     EDDAV:  cpu time      0.0215: real time      0.0219
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2038: real time      0.2040
    MIXING:  cpu time      0.1688: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      0.5620: real time      0.5632

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6590246E-02  (-0.1092523E+00)
 number of electron       8.0000002 magnetization 
 augmentation part        0.2957497 magnetization 

 Broyden mixing:
  rms(total) = 0.21457E-01    rms(broyden)= 0.21423E-01
  rms(prec ) = 0.23998E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38095018
  -Hartree energ DENC   =      -379.43943123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88304580
  PAW double counting   =       585.48736651     -587.02195655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.96599459
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54277221 eV

  energy without entropy =      -19.54277221  energy(sigma->0) =      -19.54277221


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




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


    POTLOK:  cpu time      0.0731: real time      0.0732
    SETDIJ:  cpu time      0.0947: real time      0.0951
     EDDAV:  cpu time      0.0349: real time      0.0349
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1899
    MIXING:  cpu time      0.1690: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time      0.5616: real time      0.5623

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9985095E-03  (-0.1680865E-02)
 number of electron       8.0000002 magnetization 
 augmentation part        0.2961264 magnetization 

 Broyden mixing:
  rms(total) = 0.14500E-01    rms(broyden)= 0.14496E-01
  rms(prec ) = 0.16565E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1336
  1.1336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38095018
  -Hartree energ DENC   =      -379.34989503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87826539
  PAW double counting   =       584.09896412     -585.63149775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.05380531
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54377072 eV

  energy without entropy =      -19.54377072  energy(sigma->0) =      -19.54377072


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




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


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0948: real time      0.0948
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1915: real time      0.1916
    MIXING:  cpu time      0.1703: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      0.5574: real time      0.5579

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3360670E-03  (-0.7743757E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.2962825 magnetization 

 Broyden mixing:
  rms(total) = 0.65246E-02    rms(broyden)= 0.65239E-02
  rms(prec ) = 0.72289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5076
  1.0835  1.9317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38095018
  -Hartree energ DENC   =      -379.31568629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87621931
  PAW double counting   =       583.56679472     -585.09849187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08646838
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54343465 eV

  energy without entropy =      -19.54343465  energy(sigma->0) =      -19.54343465


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




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


    POTLOK:  cpu time      0.0733: real time      0.0735
    SETDIJ:  cpu time      0.0950: real time      0.0950
     EDDAV:  cpu time      0.0358: real time      0.0358
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2033: real time      0.2034
    MIXING:  cpu time      0.1722: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      0.5798: real time      0.5804

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2792698E-05  (-0.3375877E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.2962516 magnetization 

 Broyden mixing:
  rms(total) = 0.14855E-02    rms(broyden)= 0.14850E-02
  rms(prec ) = 0.16695E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5763
  2.3465  1.1912  1.1912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38095018
  -Hartree energ DENC   =      -379.31591088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87613049
  PAW double counting   =       583.24563578     -584.77702431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08646079
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54343186 eV

  energy without entropy =      -19.54343186  energy(sigma->0) =      -19.54343186


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




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


    POTLOK:  cpu time      0.0733: real time      0.0735
    SETDIJ:  cpu time      0.0947: real time      0.0947
     EDDAV:  cpu time      0.0216: real time      0.0216
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1981: real time      0.1983
    MIXING:  cpu time      0.1741: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.5619: real time      0.5626

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1456933E-04  (-0.2409854E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.2962268 magnetization 

 Broyden mixing:
  rms(total) = 0.77089E-03    rms(broyden)= 0.77079E-03
  rms(prec ) = 0.86563E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6039
  2.5366  0.9526  1.4632  1.4632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38095018
  -Hartree energ DENC   =      -379.31958021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87628501
  PAW double counting   =       583.12185376     -584.65310142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08310143
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54344643 eV

  energy without entropy =      -19.54344643  energy(sigma->0) =      -19.54344643


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0739
    SETDIJ:  cpu time      0.0948: real time      0.0949
     EDDAV:  cpu time      0.0285: real time      0.0285
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2034: real time      0.2037
    MIXING:  cpu time      0.1749: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      0.5755: real time      0.5761

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6404399E-05  (-0.1083114E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.2962401 magnetization 

 Broyden mixing:
  rms(total) = 0.36630E-03    rms(broyden)= 0.36627E-03
  rms(prec ) = 0.45225E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5798
  2.6080  1.6713  1.6713  0.9742  0.9742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38095018
  -Hartree energ DENC   =      -379.31566287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87606015
  PAW double counting   =       583.07232917     -584.60348897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08688817
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54345284 eV

  energy without entropy =      -19.54345284  energy(sigma->0) =      -19.54345284


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




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


    POTLOK:  cpu time      0.0734: real time      0.0735
    SETDIJ:  cpu time      0.0944: real time      0.0944
     EDDAV:  cpu time      0.0281: real time      0.0281
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1906: real time      0.1908
    MIXING:  cpu time      0.1754: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      0.5619: real time      0.5624

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6802698E-05  (-0.1078914E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.2962319 magnetization 

 Broyden mixing:
  rms(total) = 0.67666E-04    rms(broyden)= 0.67624E-04
  rms(prec ) = 0.16889E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5572
  2.6142  1.9081  1.6008  0.9830  0.9830  1.2539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38095018
  -Hartree energ DENC   =      -379.31676596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87611644
  PAW double counting   =       583.06086206     -584.59202474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08584528
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54345964 eV

  energy without entropy =      -19.54345964  energy(sigma->0) =      -19.54345964


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0736
    SETDIJ:  cpu time      0.0944: real time      0.0945
     EDDAV:  cpu time      0.0352: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1988: real time      0.1991
    MIXING:  cpu time      0.1770: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time      0.5791: real time      0.5796

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6008835E-05  (-0.4130717E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.2962293 magnetization 

 Broyden mixing:
  rms(total) = 0.95891E-04    rms(broyden)= 0.95888E-04
  rms(prec ) = 0.15154E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7060
  2.8168  2.0759  1.9562  1.9562  0.9726  1.0823  1.0823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38095018
  -Hartree energ DENC   =      -379.31694504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87612501
  PAW double counting   =       583.05719376     -584.58836118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08567605
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54346565 eV

  energy without entropy =      -19.54346565  energy(sigma->0) =      -19.54346565


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0946: real time      0.0949
     EDDAV:  cpu time      0.0356: real time      0.0356
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2004: real time      0.2005
    MIXING:  cpu time      0.1800: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time      0.5843: real time      0.5851

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9879618E-05  (-0.1001988E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.2962319 magnetization 

 Broyden mixing:
  rms(total) = 0.38497E-04    rms(broyden)= 0.38492E-04
  rms(prec ) = 0.61267E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8144
  4.2359  2.5520  1.8332  1.8332  1.1051  0.9869  0.9869  0.9820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38095018
  -Hartree energ DENC   =      -379.31589880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87607016
  PAW double counting   =       583.05751347     -584.58867978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08667842
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54347553 eV

  energy without entropy =      -19.54347553  energy(sigma->0) =      -19.54347553


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0735
    SETDIJ:  cpu time      0.0951: real time      0.0952
     EDDAV:  cpu time      0.0353: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1990: real time      0.1992
    MIXING:  cpu time      0.1817: real time      0.1819
    --------------------------------------------
      LOOP:  cpu time      0.5845: real time      0.5851

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2174619E-05  (-0.9419150E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.2962312 magnetization 

 Broyden mixing:
  rms(total) = 0.39827E-04    rms(broyden)= 0.39826E-04
  rms(prec ) = 0.53182E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9679
  5.1554  2.6229  2.0459  2.0459  1.7572  1.0692  1.0692  1.0054  0.9399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38095018
  -Hartree energ DENC   =      -379.31587775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87606867
  PAW double counting   =       583.05740272     -584.58857046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08669874
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54347770 eV

  energy without entropy =      -19.54347770  energy(sigma->0) =      -19.54347770


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




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


    POTLOK:  cpu time      0.0733: real time      0.0735
    SETDIJ:  cpu time      0.0945: real time      0.0945
     EDDAV:  cpu time      0.0354: real time      0.0355
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2048: real time      0.2050
    MIXING:  cpu time      0.1836: real time      0.1838
    --------------------------------------------
      LOOP:  cpu time      0.5918: real time      0.5923

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2704520E-05  (-0.1533567E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.2962302 magnetization 

 Broyden mixing:
  rms(total) = 0.52763E-04    rms(broyden)= 0.52762E-04
  rms(prec ) = 0.56517E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9941
  5.9232  2.7709  2.1953  2.1953  1.7842  1.1312  1.0153  1.0153  0.9553  0.9553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38095018
  -Hartree energ DENC   =      -379.31596954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87607090
  PAW double counting   =       583.05473068     -584.58589493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08661536
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54348041 eV

  energy without entropy =      -19.54348041  energy(sigma->0) =      -19.54348041


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0739
    SETDIJ:  cpu time      0.0943: real time      0.0944
     EDDAV:  cpu time      0.0356: real time      0.0356
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2038: real time      0.2040

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5148300E-06  (-0.1368198E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.2962302 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38095018
  -Hartree energ DENC   =      -379.31592253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87606938
  PAW double counting   =       583.05667879     -584.58784362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08666079
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54348092 eV

  energy without entropy =      -19.54348092  energy(sigma->0) =      -19.54348092


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1485       2 -43.2804       3 -43.0265       4 -72.7446
 
 
 
 E-fermi :  -5.8452     XC(G=0):  -0.3935     alpha+bet : -0.0982

 val. band max:       -6.1078596394   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7517871747   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      5.3560724648
 Fermi energy:        -5.8451618616

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0788      2.00000
      2     -11.2737      2.00000
      3     -11.0830      2.00000
      4      -6.1079      2.00000
      5      -0.7518      0.00000
      6       0.3652      0.00000
      7       0.6178      0.00000
      8       0.6248      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.360  -4.071   0.012  -0.004  -0.000
 -4.071  -6.938   0.024  -0.009  -0.000
  0.012   0.024  -0.307  -0.008  -0.000
 -0.004  -0.009  -0.008  -0.328   0.000
 -0.000  -0.000  -0.000   0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.614  -0.681  -0.546   0.213   0.009
 -0.681   0.158   0.103  -0.044  -0.001
 -0.546   0.103   0.085  -0.025  -0.001
  0.213  -0.044  -0.025   0.038   0.001
  0.009  -0.001  -0.001   0.001   0.015


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


    CHARGE:  cpu time      0.2671: real time      0.2676
    FORLOC:  cpu time      0.0286: real time      0.0286
    FORNL :  cpu time      0.0228: real time      0.0228
    STRESS:  cpu time      0.2332: real time      0.2333
    FORCOR:  cpu time      0.0923: real time      0.0924
    FORHAR:  cpu time      0.0261: real time      0.0262
    MIXING:  cpu time      0.1850: real time      0.1851
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      67.67803    67.68564    -5.98275    -1.84534     0.02726    -0.33943
  Hartree   131.15329   131.15019   117.01228    -0.17598     0.00236     0.13558
  E(xc)     -30.79262   -30.79258   -31.04436    -0.00503     0.00002     0.00307
  Local    -267.52404  -267.52881  -200.68495     1.40071    -0.01692    -0.05877
  n-local   -21.89594   -21.89722   -23.92795     0.06435    -0.00107     0.04497
  augment     1.18039     1.18052     1.76912     0.00713    -0.00029     0.00032
  Kinetic   120.03136   120.03286   142.68062     0.25033    -0.00165    -0.12712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03594    -0.03579    -0.04440    -0.30383     0.00970    -0.34139
  in kB      -0.03333    -0.03319    -0.04117    -0.28171     0.00899    -0.31653
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.966E+00 -.662E+02 0.236E+02   -.101E+01 0.729E+02 -.261E+02   0.125E+00 -.670E+01 0.251E+01   -.271E-04 -.136E-04 -.434E-05
   -.577E+02 0.339E+02 0.242E+02   0.641E+02 -.376E+02 -.271E+02   -.599E+01 0.353E+01 0.264E+01   -.119E-04 -.170E-04 -.176E-04
   0.570E+02 0.324E+02 0.230E+02   -.622E+02 -.354E+02 -.252E+02   0.562E+01 0.318E+01 0.238E+01   0.253E-04 0.232E-04 0.170E-04
   0.364E+00 -.401E-01 -.490E+02   -.872E+00 0.684E-01 0.784E+02   -.372E+00 -.361E-02 -.294E+02   -.443E-03 -.547E-04 -.236E-04
 -----------------------------------------------------------------------------------------------
   0.620E+00 -.828E-02 0.219E+02   -.411E-14 -.776E-14 0.000E+00   -.619E+00 0.815E-02 -.219E+02   -.457E-03 -.621E-04 -.285E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70994      5.80610         0.079471     -0.003404      0.001014
      6.81830      5.29263      5.80608         0.412797     -0.196232     -0.217822
      5.18170      5.29263      5.80608         0.388334      0.174971      0.199284
      6.01500      5.76507      6.19343        -0.880602      0.024665      0.017524
 -----------------------------------------------------------------------------------
    total drift:                               -0.000171     -0.000190     -0.000034


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.54348092 eV

  energy  without entropy=      -19.54348092  energy(sigma->0) =      -19.54348092
 d Force =-0.5807476E-02[-0.162E-01, 0.458E-02]  d Energy =-0.5882169E-02 0.747E-04
 d Force = 0.3802008E+00[ 0.365E+00, 0.395E+00]  d Ewald  = 0.3801506E+00 0.503E-04
 


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


    POTLOK:  cpu time      0.2179: real time      0.2181


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000000865953       6.709939561154130       5.806103450469863
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.818299121771020       5.292632173964790       5.806084332477894
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.181700894867959       5.292632182657144       5.806084339647498
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.014999982495069       5.765065082223771       6.193430877404808
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.079470515555527      -0.003403622388781       0.001014250524270
       0.412796905021757      -0.196231871085029      -0.217822240005113
       0.388334309076787       0.174970881147044       0.199284433700661
      -0.880601729654071       0.024664612326765       0.017523555780182
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  1  1
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  2  2
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  3  3
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  1  4
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  2  5
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  3  6
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  1  7
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  2  8
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  3  9
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  1 10
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  2 11
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  3 12
DYMAT: LEAVING
 stress matrix after NEB project (eV)
     -0.03594     -0.30383     -0.34139
     -0.30383     -0.03579      0.00970
     -0.34139      0.00970     -0.04440
  FORCES: max atom, RMS     0.881121    0.561291
  FORCE total and by dimension    1.122582    0.880602
  Stress total and by dimension    0.649963    0.341389


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.4115: real time      0.4119
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0116: real time      0.0116
     LOOP+:  cpu time      8.1564: real time      8.1668


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




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


    POTLOK:  cpu time      0.0728: real time      0.0730
    SETDIJ:  cpu time      0.0947: real time      0.0948
     EDDAV:  cpu time      0.0208: real time      0.0208
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1890: real time      0.1891
    MIXING:  cpu time      0.1671: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      0.5446: real time      0.5453

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4590798E-03  (-0.1899969E+00)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961045 magnetization 

 Broyden mixing:
  rms(total) = 0.27064E-01    rms(broyden)= 0.27016E-01
  rms(prec ) = 0.30833E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38125193
  -Hartree energ DENC   =      -379.30467688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87551057
  PAW double counting   =       583.05866508     -584.58983166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.09718804
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54302133 eV

  energy without entropy =      -19.54302133  energy(sigma->0) =      -19.54302133


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




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


    POTLOK:  cpu time      0.0732: real time      0.0734
    SETDIJ:  cpu time      0.0948: real time      0.0948
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1904: real time      0.1906
    MIXING:  cpu time      0.1693: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      0.5551: real time      0.5556

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8106146E-03  (-0.2226048E-02)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2964226 magnetization 

 Broyden mixing:
  rms(total) = 0.17421E-01    rms(broyden)= 0.17416E-01
  rms(prec ) = 0.20070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1806
  1.1806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38125193
  -Hartree energ DENC   =      -379.28160737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87418670
  PAW double counting   =       582.92449131     -584.45548058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.11992161
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54383194 eV

  energy without entropy =      -19.54383194  energy(sigma->0) =      -19.54383194


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




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


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0941: real time      0.0942
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1911: real time      0.1912
    MIXING:  cpu time      0.1708: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.5632: real time      0.5639

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5795972E-03  (-0.1537136E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2961951 magnetization 

 Broyden mixing:
  rms(total) = 0.67486E-02    rms(broyden)= 0.67469E-02
  rms(prec ) = 0.74846E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4770
  1.0761  1.8778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38125193
  -Hartree energ DENC   =      -379.32466770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87651752
  PAW double counting   =       583.04221749     -584.57360689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.07821235
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54325234 eV

  energy without entropy =      -19.54325234  energy(sigma->0) =      -19.54325234


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0735
    SETDIJ:  cpu time      0.0945: real time      0.0945
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2142: real time      0.2144
    MIXING:  cpu time      0.1713: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      0.5807: real time      0.5812

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6260327E-05  (-0.3948907E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962308 magnetization 

 Broyden mixing:
  rms(total) = 0.16356E-02    rms(broyden)= 0.16344E-02
  rms(prec ) = 0.18326E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4686
  2.1357  1.1351  1.1351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38125193
  -Hartree energ DENC   =      -379.31772360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87619356
  PAW double counting   =       583.07507814     -584.60629126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08501504
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54325860 eV

  energy without entropy =      -19.54325860  energy(sigma->0) =      -19.54325860


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0732
    SETDIJ:  cpu time      0.0942: real time      0.0942
     EDDAV:  cpu time      0.0208: real time      0.0208
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1919: real time      0.1922
    MIXING:  cpu time      0.1727: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      0.5526: real time      0.5533

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2236083E-04  (-0.3189994E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962317 magnetization 

 Broyden mixing:
  rms(total) = 0.93772E-03    rms(broyden)= 0.93759E-03
  rms(prec ) = 0.10684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5789
  2.4897  0.9140  1.4559  1.4559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38125193
  -Hartree energ DENC   =      -379.31678915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87616821
  PAW double counting   =       583.05875739     -584.58994580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08597122
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54328096 eV

  energy without entropy =      -19.54328096  energy(sigma->0) =      -19.54328096


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0950: real time      0.0950
     EDDAV:  cpu time      0.0209: real time      0.0209
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1904: real time      0.1906
    MIXING:  cpu time      0.1741: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      0.5537: real time      0.5542

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1522964E-04  (-0.1354037E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962239 magnetization 

 Broyden mixing:
  rms(total) = 0.34335E-03    rms(broyden)= 0.34332E-03
  rms(prec ) = 0.47347E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5510
  2.6422  1.0171  1.0171  1.7158  1.3626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38125193
  -Hartree energ DENC   =      -379.31845904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87624845
  PAW double counting   =       583.05549894     -584.58669430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08438984
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54329619 eV

  energy without entropy =      -19.54329619  energy(sigma->0) =      -19.54329619


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




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


    POTLOK:  cpu time      0.0731: real time      0.0732
    SETDIJ:  cpu time      0.0943: real time      0.0943
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1901
    MIXING:  cpu time      0.1745: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      0.5591: real time      0.5596

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1187425E-04  (-0.1553137E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962335 magnetization 

 Broyden mixing:
  rms(total) = 0.80043E-04    rms(broyden)= 0.79993E-04
  rms(prec ) = 0.23073E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6768
  2.5774  2.5774  0.9820  0.9820  1.4710  1.4710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38125193
  -Hartree energ DENC   =      -379.31630844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87612151
  PAW double counting   =       583.05378304     -584.58495412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08644966
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54330807 eV

  energy without entropy =      -19.54330807  energy(sigma->0) =      -19.54330807


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0731: real time      0.0732
    SETDIJ:  cpu time      0.0943: real time      0.0943
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1855: real time      0.1856
    MIXING:  cpu time      0.1765: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      0.5567: real time      0.5572

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2106106E-04  (-0.2672642E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962378 magnetization 

 Broyden mixing:
  rms(total) = 0.14014E-03    rms(broyden)= 0.14014E-03
  rms(prec ) = 0.17573E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6324
  2.8917  2.5926  1.5195  1.5195  1.0151  1.0151  0.8730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38125193
  -Hartree energ DENC   =      -379.31528809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87605147
  PAW double counting   =       583.06847431     -584.59964282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08742360
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54332913 eV

  energy without entropy =      -19.54332913  energy(sigma->0) =      -19.54332913


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0733
    SETDIJ:  cpu time      0.0941: real time      0.0941
     EDDAV:  cpu time      0.0343: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1885: real time      0.1886
    MIXING:  cpu time      0.1776: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      0.5676: real time      0.5682

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4935992E-05  (-0.2483691E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962319 magnetization 

 Broyden mixing:
  rms(total) = 0.70803E-04    rms(broyden)= 0.70797E-04
  rms(prec ) = 0.99112E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8094
  4.2101  2.5808  1.7095  1.7095  0.9988  0.9988  1.1340  1.1340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38125193
  -Hartree energ DENC   =      -379.31635627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87610595
  PAW double counting   =       583.06579878     -584.59697683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08640529
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54333407 eV

  energy without entropy =      -19.54333407  energy(sigma->0) =      -19.54333407


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0732: real time      0.0733
    SETDIJ:  cpu time      0.0939: real time      0.0939
     EDDAV:  cpu time      0.0342: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1896
    MIXING:  cpu time      0.1801: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time      0.5709: real time      0.5713

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5197085E-05  (-0.2959600E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962323 magnetization 

 Broyden mixing:
  rms(total) = 0.18783E-04    rms(broyden)= 0.18779E-04
  rms(prec ) = 0.45429E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9551
  5.6001  2.5930  2.2867  1.6745  1.3577  0.9653  0.9653  1.0767  1.0767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38125193
  -Hartree energ DENC   =      -379.31620820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87609469
  PAW double counting   =       583.05908238     -584.59025620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08655152
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54333926 eV

  energy without entropy =      -19.54333926  energy(sigma->0) =      -19.54333926


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0730
    SETDIJ:  cpu time      0.0941: real time      0.0941
     EDDAV:  cpu time      0.0343: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1908: real time      0.1910
    MIXING:  cpu time      0.1826: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time      0.5747: real time      0.5752

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2719296E-05  (-0.9992446E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962321 magnetization 

 Broyden mixing:
  rms(total) = 0.32700E-04    rms(broyden)= 0.32700E-04
  rms(prec ) = 0.41304E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0991
  6.5964  3.1042  2.5448  1.7494  1.7494  1.1437  1.1437  0.9112  1.0240  1.0240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38125193
  -Hartree energ DENC   =      -379.31613746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87608894
  PAW double counting   =       583.05555382     -584.58672712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08661976
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54334198 eV

  energy without entropy =      -19.54334198  energy(sigma->0) =      -19.54334198


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




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


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0944: real time      0.0944
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1913: real time      0.1919
    MIXING:  cpu time      0.1844: real time      0.1845
    --------------------------------------------
      LOOP:  cpu time      0.5773: real time      0.5781

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1472697E-05  (-0.6422461E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962322 magnetization 

 Broyden mixing:
  rms(total) = 0.84799E-05    rms(broyden)= 0.84793E-05
  rms(prec ) = 0.14948E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2659
  7.8548  3.8412  2.5862  2.3694  1.7382  1.3731  0.9376  1.0216  1.0216  1.0908
  1.0908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38125193
  -Hartree energ DENC   =      -379.31606645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87608380
  PAW double counting   =       583.05673426     -584.58790812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08668654
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54334345 eV

  energy without entropy =      -19.54334345  energy(sigma->0) =      -19.54334345


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0731
    SETDIJ:  cpu time      0.0943: real time      0.0943
     EDDAV:  cpu time      0.0209: real time      0.0209
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1882: real time      0.1884

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5596068E-06  (-0.1233452E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.2962322 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       129.38125193
  -Hartree energ DENC   =      -379.31597302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87607880
  PAW double counting   =       583.05868506     -584.58985856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.08677589
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54334401 eV

  energy without entropy =      -19.54334401  energy(sigma->0) =      -19.54334401


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.3017       2 -43.0770       3 -43.0770       4 -72.7446
 
 
 
 E-fermi :  -5.8441     XC(G=0):  -0.3925     alpha+bet : -0.0982

 val. band max:       -6.1078694192   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7508247607   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      5.3570446585
 Fermi energy:        -5.8440795339

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0789      2.00000
      2     -11.2733      2.00000
      3     -11.0833      2.00000
      4      -6.1079      2.00000
      5      -0.7508      0.00000
      6       0.3640      0.00000
      7       0.6193      0.00000
      8       0.6263      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.361  -4.074   0.013  -0.005   0.000
 -4.074  -6.942   0.026  -0.009   0.000
  0.013   0.026  -0.305  -0.009   0.000
 -0.005  -0.009  -0.009  -0.326  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.673  -0.689  -0.571   0.227  -0.000
 -0.689   0.160   0.106  -0.046   0.000
 -0.571   0.106   0.091  -0.027   0.000
  0.227  -0.046  -0.027   0.041  -0.000
 -0.000   0.000   0.000  -0.000   0.016


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


    CHARGE:  cpu time      0.2609: real time      0.2611
    FORLOC:  cpu time      0.0277: real time      0.0277
    FORNL :  cpu time      0.0222: real time      0.0222
    STRESS:  cpu time      0.2336: real time      0.2338
    FORCOR:  cpu time      0.0900: real time      0.0900
    FORHAR:  cpu time      0.0252: real time      0.0252
    MIXING:  cpu time      0.2075: real time      0.2075
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      65.84136    69.52231    -5.98245     0.00000    -0.36356     0.00000
  Hartree   130.97864   131.32503   117.01241     0.00000     0.13568    -0.00000
  E(xc)     -30.79761   -30.78761   -31.04437    -0.00000     0.00306    -0.00000
  Local    -266.13344  -268.91929  -200.68515    -0.00001    -0.04748     0.00000
  n-local   -21.83268   -21.96059   -23.92801    -0.00000     0.04505    -0.00000
  augment     1.18786     1.17310     1.76911    -0.00000     0.00171    -0.00000
  Kinetic   120.28212   119.78247   142.68072    -0.00000    -0.12598     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.34016     0.26900    -0.04414    -0.00001    -0.35153    -0.00000
  in kB      -0.31539     0.24942    -0.04093    -0.00001    -0.32593    -0.00000
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.380E-05 -.670E+02 0.243E+02   0.132E-05 0.745E+02 -.272E+02   0.207E-06 -.700E+01 0.267E+01   -.338E-05 0.166E-04 -.774E-05
   -.566E+02 0.336E+02 0.233E+02   0.620E+02 -.368E+02 -.256E+02   -.562E+01 0.337E+01 0.244E+01   -.174E-05 -.209E-05 -.264E-05
   0.566E+02 0.336E+02 0.233E+02   -.620E+02 -.368E+02 -.256E+02   0.562E+01 0.337E+01 0.244E+01   -.982E-05 -.353E-05 -.724E-05
   -.858E-04 0.400E+00 -.490E+02   0.288E-05 -.937E+00 0.784E+02   -.129E-04 -.370E+00 -.294E+02   0.798E-04 -.760E-04 -.114E-04
 -----------------------------------------------------------------------------------------------
   -.749E-04 0.630E+00 0.219E+02   -.412E-14 0.322E-14 0.142E-13   -.605E-05 -.630E+00 -.219E+02   0.649E-04 -.650E-04 -.290E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70994      5.80610        -0.000002      0.531285     -0.253893
      6.81830      5.29263      5.80608        -0.181530      0.187677      0.117965
      5.18170      5.29263      5.80608         0.181544      0.187687      0.117969
      6.00000      5.78007      6.19343        -0.000012     -0.906649      0.017959
 -----------------------------------------------------------------------------------
    total drift:                               -0.000016      0.000005     -0.000095


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.54334401 eV

  energy  without entropy=      -19.54334401  energy(sigma->0) =      -19.54334401
 d Force =-0.1027759E-04[-0.136E-01, 0.136E-01]  d Energy =-0.1369065E-03 0.127E-03
 d Force = 0.3012785E-04[-0.141E-01, 0.141E-01]  d Ewald  =-0.3017444E-03 0.332E-03
 


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


    POTLOK:  cpu time      0.2948: real time      0.2950


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000000865953       6.709939561154130       5.806103450469863
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.818299121771020       5.292632173964790       5.806084332477894
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.181700894867959       5.292632182657144       5.806084339647498
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999982495069       5.780065082223770       6.193430877404808
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
      -0.000001644647858       0.531284863791340      -0.253892680356431
      -0.181529912746269       0.187676792901296       0.117964893165870
       0.181543600882054       0.187687074624968       0.117968599921043
      -0.000012043487926      -0.906648731317603       0.017959187269518
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  1  1
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  2  2
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  3  3
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  1  4
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  2  5
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  3  6
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  1  7
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  2  8
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  3  9
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  1 10
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  2 11
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  3 12
DYMAT: LEAVING
 stress matrix after NEB project (eV)
     -0.34016     -0.00001     -0.00000
     -0.00001      0.26900     -0.35153
     -0.00000     -0.35153     -0.04414
  FORCES: max atom, RMS     0.906827    0.577333
  FORCE total and by dimension    1.154665    0.906649
  Stress total and by dimension    0.661187    0.351530


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4070: real time      0.4076
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      8.6816: real time      8.6916


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




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


    POTLOK:  cpu time      0.0728: real time      0.0729
    SETDIJ:  cpu time      0.0947: real time      0.0948
     EDDAV:  cpu time      0.0209: real time      0.0209
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1910: real time      0.1912
    MIXING:  cpu time      0.1673: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      0.5467: real time      0.5471

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4070078E-02  (-0.1931257E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2914409 magnetization 

 Broyden mixing:
  rms(total) = 0.29368E-01    rms(broyden)= 0.29219E-01
  rms(prec ) = 0.33475E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.18630673
  -Hartree energ DENC   =      -378.79566817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85207672
  PAW double counting   =       583.05802446     -584.58919776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.39220318
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54741353 eV

  energy without entropy =      -19.54741353  energy(sigma->0) =      -19.54741353


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




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


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0944: real time      0.0945
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1899
    MIXING:  cpu time      0.1695: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      0.5541: real time      0.5545

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8641259E-03  (-0.2754692E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2926121 magnetization 

 Broyden mixing:
  rms(total) = 0.17480E-01    rms(broyden)= 0.17470E-01
  rms(prec ) = 0.19993E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9695
  0.9695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.18630673
  -Hartree energ DENC   =      -378.40625477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82958950
  PAW double counting   =       580.84990083     -582.37542596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.76564165
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54827766 eV

  energy without entropy =      -19.54827766  energy(sigma->0) =      -19.54827766


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0732: real time      0.0733
    SETDIJ:  cpu time      0.0951: real time      0.0951
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1926: real time      0.1928
    MIXING:  cpu time      0.1599: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      0.5550: real time      0.5555

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4660717E-03  (-0.7785496E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2925451 magnetization 

 Broyden mixing:
  rms(total) = 0.95241E-02    rms(broyden)= 0.95233E-02
  rms(prec ) = 0.10690E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5442
  1.0060  2.0825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.18630673
  -Hartree energ DENC   =      -378.36901397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82671464
  PAW double counting   =       578.96976815     -580.49324997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80158484
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54781159 eV

  energy without entropy =      -19.54781159  energy(sigma->0) =      -19.54781159


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0944: real time      0.0944
     EDDAV:  cpu time      0.0269: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1922: real time      0.1924
    MIXING:  cpu time      0.1704: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.5569: real time      0.5578

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5980240E-04  (-0.7330808E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2924607 magnetization 

 Broyden mixing:
  rms(total) = 0.17007E-02    rms(broyden)= 0.16994E-02
  rms(prec ) = 0.19529E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5976
  2.2118  1.0043  1.5767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.18630673
  -Hartree energ DENC   =      -378.32447523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82324746
  PAW double counting   =       576.34818372     -577.86902400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84523812
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54775178 eV

  energy without entropy =      -19.54775178  energy(sigma->0) =      -19.54775178


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0944: real time      0.0945
     EDDAV:  cpu time      0.0208: real time      0.0208
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1900
    MIXING:  cpu time      0.1721: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      0.5505: real time      0.5510

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2723311E-04  (-0.9056880E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2925515 magnetization 

 Broyden mixing:
  rms(total) = 0.11139E-02    rms(broyden)= 0.11135E-02
  rms(prec ) = 0.12606E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4426
  2.3566  1.8703  1.0159  0.5275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.18630673
  -Hartree energ DENC   =      -378.30654021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82221369
  PAW double counting   =       575.77095836     -577.29115216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86281311
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54777902 eV

  energy without entropy =      -19.54777902  energy(sigma->0) =      -19.54777902


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0732
    SETDIJ:  cpu time      0.0949: real time      0.0953
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1903: real time      0.1904
    MIXING:  cpu time      0.1740: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      0.5597: real time      0.5605

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7093545E-05  (-0.2577272E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2925501 magnetization 

 Broyden mixing:
  rms(total) = 0.77697E-03    rms(broyden)= 0.77692E-03
  rms(prec ) = 0.91087E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5393
  2.6182  1.5665  1.5665  0.9133  1.0321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.18630673
  -Hartree energ DENC   =      -378.30550997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82216096
  PAW double counting   =       575.61234274     -577.13246480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86386944
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54778611 eV

  energy without entropy =      -19.54778611  energy(sigma->0) =      -19.54778611


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0735
    SETDIJ:  cpu time      0.0948: real time      0.0948
     EDDAV:  cpu time      0.0209: real time      0.0209
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1907: real time      0.1909
    MIXING:  cpu time      0.1760: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time      0.5558: real time      0.5565

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1388459E-04  (-0.3427759E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2925104 magnetization 

 Broyden mixing:
  rms(total) = 0.27862E-03    rms(broyden)= 0.27859E-03
  rms(prec ) = 0.41046E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4273
  2.6689  1.6961  1.6961  0.9724  0.9724  0.5579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.18630673
  -Hartree energ DENC   =      -378.30765726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82229320
  PAW double counting   =       575.49649325     -577.01666709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86181650
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54779999 eV

  energy without entropy =      -19.54779999  energy(sigma->0) =      -19.54779999


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0732: real time      0.0734
    SETDIJ:  cpu time      0.0948: real time      0.0949
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1863: real time      0.1864
    MIXING:  cpu time      0.1773: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time      0.5590: real time      0.5595

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9562908E-05  (-0.6834851E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2925185 magnetization 

 Broyden mixing:
  rms(total) = 0.13182E-03    rms(broyden)= 0.13182E-03
  rms(prec ) = 0.25776E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5418
  2.4855  2.4855  1.9835  0.9970  0.8226  1.0092  1.0092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.18630673
  -Hartree energ DENC   =      -378.30373990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82212273
  PAW double counting   =       575.46820180     -576.98837718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86557141
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54780956 eV

  energy without entropy =      -19.54780956  energy(sigma->0) =      -19.54780956


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0948: real time      0.0949
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1908: real time      0.1910
    MIXING:  cpu time      0.2048: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time      0.5912: real time      0.5915

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1421243E-04  (-0.1729572E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2925260 magnetization 

 Broyden mixing:
  rms(total) = 0.19921E-03    rms(broyden)= 0.19921E-03
  rms(prec ) = 0.23619E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7327
  3.9253  2.5907  1.7795  1.7795  1.0077  1.0077  0.9457  0.8253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.18630673
  -Hartree energ DENC   =      -378.29865412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82193233
  PAW double counting   =       575.47944119     -576.99965736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87044022
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54782377 eV

  energy without entropy =      -19.54782377  energy(sigma->0) =      -19.54782377


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0948: real time      0.0948
     EDDAV:  cpu time      0.0343: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1914: real time      0.1916
    MIXING:  cpu time      0.1809: real time      0.1811
    --------------------------------------------
      LOOP:  cpu time      0.5748: real time      0.5753

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8041906E-05  (-0.7962347E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2925251 magnetization 

 Broyden mixing:
  rms(total) = 0.15102E-03    rms(broyden)= 0.15102E-03
  rms(prec ) = 0.17304E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8731
  5.2602  2.5795  2.1858  1.9271  1.0514  1.0514  1.0495  0.9722  0.7807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.18630673
  -Hartree energ DENC   =      -378.29733834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82190468
  PAW double counting   =       575.48344513     -577.00365399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87174370
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54783181 eV

  energy without entropy =      -19.54783181  energy(sigma->0) =      -19.54783181


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0949: real time      0.0950
     EDDAV:  cpu time      0.0276: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1969: real time      0.1971
    MIXING:  cpu time      0.1838: real time      0.1839
    --------------------------------------------
      LOOP:  cpu time      0.5765: real time      0.5773

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4590877E-05  (-0.4548031E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2925254 magnetization 

 Broyden mixing:
  rms(total) = 0.34930E-04    rms(broyden)= 0.34922E-04
  rms(prec ) = 0.54017E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9872
  6.2593  2.8350  2.5889  1.7463  1.7463  1.0337  1.0337  0.7981  0.9154  0.9154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.18630673
  -Hartree energ DENC   =      -378.29666912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82188222
  PAW double counting   =       575.49395276     -577.01414312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87241355
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54783640 eV

  energy without entropy =      -19.54783640  energy(sigma->0) =      -19.54783640


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0731: real time      0.0733
    SETDIJ:  cpu time      0.0948: real time      0.0949
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1907: real time      0.1909
    MIXING:  cpu time      0.1846: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time      0.5711: real time      0.5717

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2195367E-05  (-0.1473717E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2925242 magnetization 

 Broyden mixing:
  rms(total) = 0.58726E-04    rms(broyden)= 0.58724E-04
  rms(prec ) = 0.64949E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0168
  6.9047  2.6510  2.6510  2.3262  1.7666  1.0314  1.0314  1.1207  1.0226  0.8819
  0.7970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.18630673
  -Hartree energ DENC   =      -378.29730194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82191053
  PAW double counting   =       575.49777789     -577.01796523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87181425
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54783860 eV

  energy without entropy =      -19.54783860  energy(sigma->0) =      -19.54783860


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




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


    POTLOK:  cpu time      0.0734: real time      0.0737
    SETDIJ:  cpu time      0.0935: real time      0.0935
     EDDAV:  cpu time      0.0273: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1943: real time      0.1946

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7286775E-06  (-0.2171205E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2925242 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       128.18630673
  -Hartree energ DENC   =      -378.29776201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82193192
  PAW double counting   =       575.49753507     -577.01773020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.87136851
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.54783933 eV

  energy without entropy =      -19.54783933  energy(sigma->0) =      -19.54783933


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0998       2 -43.0998       3 -43.0998       4 -72.7671
 
 
 
 E-fermi :  -5.9178     XC(G=0):  -0.3983     alpha+bet : -0.0982

 val. band max:       -6.1617197804   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.7677210952   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      5.3939986852
 Fermi energy:        -5.9177883714

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0548      2.00000
      2     -11.1096      2.00000
      3     -11.1096      2.00000
      4      -6.1617      2.00000
      5      -0.7677      0.00000
      6       0.3572      0.00000
      7       0.6139      0.00000
      8       0.6172      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.359  -4.071   0.012  -0.004  -0.000
 -4.071  -6.936   0.024  -0.009  -0.000
  0.012   0.024  -0.308  -0.009  -0.000
 -0.004  -0.009  -0.009  -0.328   0.000
 -0.000  -0.000  -0.000   0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.591  -0.678  -0.533   0.216  -0.000
 -0.678   0.157   0.101  -0.044   0.000
 -0.533   0.101   0.081  -0.025   0.000
  0.216  -0.044  -0.025   0.037  -0.000
 -0.000   0.000   0.000  -0.000   0.015


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


    CHARGE:  cpu time      0.2565: real time      0.2566
    FORLOC:  cpu time      0.0276: real time      0.0276
    FORNL :  cpu time      0.0222: real time      0.0223
    STRESS:  cpu time      0.2319: real time      0.2321
    FORCOR:  cpu time      0.0905: real time      0.0906
    FORHAR:  cpu time      0.0253: real time      0.0253
    MIXING:  cpu time      0.1864: real time      0.1868
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13360     0.13360     0.13360
  Ewald      66.16207    66.16099    -4.13678     0.00000     0.00156     0.00000
  Hartree   130.61754   130.61667   117.06269     0.00000     0.00126    -0.00000
  E(xc)     -30.73966   -30.73967   -30.97804     0.00000     0.00000     0.00000
  Local    -265.92230  -265.92046  -202.04487    -0.00000    -0.00285     0.00000
  n-local   -21.67365   -21.67388   -23.71778    -0.00000     0.00007    -0.00000
  augment     1.17741     1.17716     1.74236    -0.00000     0.00001    -0.00000
  Kinetic   119.97345   119.97466   141.76548    -0.00000    -0.00021    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.27155    -0.27094    -0.17335     0.00000    -0.00017     0.00000
  in kB      -0.25177    -0.25121    -0.16073     0.00000    -0.00015     0.00000
  external pressure =       -0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.205E-05 -.655E+02 0.242E+02   0.124E-05 0.719E+02 -.267E+02   -.303E-06 -.654E+01 0.255E+01   0.992E-06 -.647E-04 0.558E-05
   -.567E+02 0.327E+02 0.242E+02   0.622E+02 -.359E+02 -.267E+02   -.566E+01 0.327E+01 0.255E+01   -.758E-04 0.386E-04 0.260E-04
   0.567E+02 0.327E+02 0.242E+02   -.622E+02 -.359E+02 -.267E+02   0.566E+01 0.327E+01 0.255E+01   0.768E-04 0.382E-04 0.255E-04
   -.970E-05 -.164E-02 -.502E+02   0.298E-05 0.208E-02 0.800E+02   -.279E-05 -.886E-03 -.302E+02   0.939E-05 -.362E-03 -.356E-04
 -----------------------------------------------------------------------------------------------
   -.106E-04 0.173E-02 0.225E+02   -.397E-14 0.985E-14 0.142E-13   -.231E-05 -.159E-02 -.225E+02   0.113E-04 -.350E-03 0.214E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.70994      5.80610         0.000000     -0.160481      0.100434
      6.81830      5.29263      5.80608        -0.139577      0.080619      0.100580
      5.18170      5.29263      5.80608         0.139577      0.080618      0.100579
      6.00000      5.76507      6.20843         0.000000     -0.000756     -0.301592
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000209     -0.000130


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.54783933 eV

  energy  without entropy=      -19.54783933  energy(sigma->0) =      -19.54783933
 d Force = 0.4678288E-02[-0.451E-02, 0.139E-01]  d Energy = 0.4495313E-02 0.183E-03
 d Force = 0.1195191E+01[ 0.120E+01, 0.119E+01]  d Ewald  = 0.1194945E+01 0.245E-03
 


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


    POTLOK:  cpu time      0.2189: real time      0.2191


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000000865953       6.709939561154130       5.806103450469863
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.818299121771020       5.292632173964790       5.806084332477894
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.181700894867959       5.292632182657144       5.806084339647498
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999982495069       5.765065082223771       6.208430877404807
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.000000271876161      -0.160481268652700       0.100433996482876
      -0.139577494034074       0.080619029595293       0.100579668229232
       0.139576946943237       0.080618481846889       0.100578798943177
       0.000000275214676      -0.000756242789482      -0.301592463655285
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  1  1
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  2  2
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   1  3  3
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  1  4
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  2  5
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   2  3  6
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  1  7
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  2  8
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   3  3  9
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  1 10
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  2 11
DYMAT: ------------------------------
DYMAT: DEGREE OF FREEDOM   4  3 12
DYMAT: LEAVING
 stress matrix after NEB project (eV)
     -0.27155      0.00000      0.00000
      0.00000     -0.27094     -0.00017
      0.00000     -0.00017     -0.17335
  FORCES: max atom, RMS     0.301593    0.223044
  FORCE total and by dimension    0.446088    0.301592
  Stress total and by dimension    0.420947    0.271545


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


     LOOP+:  cpu time      8.1589: real time      8.1706
    4ORBIT:  cpu time      0.0001: real time      0.0002

 total amount of memory used by VASP MPI-rank0   724376. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       9731. kBytes
   fftplans                                :     243296. kBytes
   grid                                    :     434847. kBytes
   one-center                              :         12. kBytes
   wavefun                                 :       6490. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      113.514
                            User time (sec):      101.977
                          System time (sec):       11.538
                         Elapsed time (sec):      113.864
  
                   Maximum memory used (kb):     2326204.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5764086
                          Major page faults:          150
                 Voluntary context switches:         4774
