 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.11.13  12:44:56
 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 saddle
   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 6.6.0, (04/01/26)

 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  0.564  0.499-   4 1.00
   2  0.572  0.439  0.499-   4 1.00
   3  0.428  0.439  0.499-   4 1.00
   4  0.500  0.480  0.499-   1 1.00   2 1.00   3 1.00
 

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)
     0.499999999  0.564050651  0.499138626
     0.572432859  0.438603329  0.499138828
     0.427567129  0.438603323  0.499138829
     0.500000013  0.480431780  0.499250384

  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 saddle 
 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

 Ewald summation
   EWALD_CUTOFF =   4.00

 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
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.00E+00 mass=  -0.329E-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
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 quickmin algorithm: (dynamic with friction)
 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  0.56405065  0.49913863
   0.57243286  0.43860333  0.49913883
   0.42756713  0.43860332  0.49913883
   0.50000001  0.48043178  0.49925038
 
 position of ions in cartesian coordinates  (Angst):
   5.99999999  6.76860781  5.98966351
   6.86919430  5.26323995  5.98966594
   5.13080555  5.26323988  5.98966595
   6.00000015  5.76518137  5.99100461
 


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


 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      0.0000
 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          6113 (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      0.0017: real time      0.0017


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




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


    POTLOK:  cpu time      0.1512: real time      0.1514
    SETDIJ:  cpu time      0.1001: real time      0.1001
     EDDAV:  cpu time      0.2971: real time      0.2974
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.5486: real time      0.5492

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3783603E+02  (-0.1928890E+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  =       131.54315729
  -Hartree energ DENC   =      -340.39874268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60028317
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -80.82429613
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        37.83603188 eV

  energy without entropy =       37.83603188  energy(sigma->0) =       37.83603188


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




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


     EDDAV:  cpu time      0.0237: real time      0.0239
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0238: real time      0.0240

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4397900E+02  (-0.4397900E+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  =       131.54315729
  -Hartree energ DENC   =      -340.39874268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60028317
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.80329257
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.14296455 eV

  energy without entropy =       -6.14296455  energy(sigma->0) =       -6.14296455


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




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


     EDDAV:  cpu time      0.0272: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0273: real time      0.0275

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1589691E+02  (-0.1589691E+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  =       131.54315729
  -Hartree energ DENC   =      -340.39874268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60028317
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -140.70019954
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.03987153 eV

  energy without entropy =      -22.03987153  energy(sigma->0) =      -22.03987153


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




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


     EDDAV:  cpu time      0.0207: real time      0.0208
       DOS:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      0.0207: real time      0.0208

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6648360E+00  (-0.6648360E+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  =       131.54315729
  -Hartree energ DENC   =      -340.39874268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60028317
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -141.36503550
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.70470748 eV

  energy without entropy =      -22.70470748  energy(sigma->0) =      -22.70470748


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




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


     EDDAV:  cpu time      0.0341: real time      0.0342
       DOS:  cpu time      0.0000: real time      0.0000
    CHARGE:  cpu time      0.2610: real time      0.2612
    MIXING:  cpu time      0.1264: real time      0.1265
    --------------------------------------------
      LOOP:  cpu time      0.4216: real time      0.4219

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8739905E-02  (-0.8739905E-02)
 number of electron       8.0000004 magnetization 
 augmentation part        0.4310134 magnetization 

 Broyden mixing:
  rms(total) = 0.94877E+00    rms(broyden)= 0.94823E+00
  rms(prec ) = 0.12114E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -340.39874268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.60028317
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -141.37377540
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.71344738 eV

  energy without entropy =      -22.71344738  energy(sigma->0) =      -22.71344738


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




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


    POTLOK:  cpu time      0.0873: real time      0.0874
    SETDIJ:  cpu time      0.0995: real time      0.0996
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1616: real time      0.1617
    MIXING:  cpu time      0.1259: real time      0.1259
    --------------------------------------------
      LOOP:  cpu time      0.5014: real time      0.5018

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3053829E+01  (-0.1305853E+01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3418870 magnetization 

 Broyden mixing:
  rms(total) = 0.42881E+00    rms(broyden)= 0.42872E+00
  rms(prec ) = 0.48334E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9766
  0.9766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -365.81179360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.04927079
  PAW double counting   =       355.39135074     -356.88939739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -114.07545383
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.65961832 eV

  energy without entropy =      -19.65961832  energy(sigma->0) =      -19.65961832


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




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


    POTLOK:  cpu time      0.0844: real time      0.0845
    SETDIJ:  cpu time      0.0993: real time      0.0994
     EDDAV:  cpu time      0.0206: real time      0.0206
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1574: real time      0.1575
    MIXING:  cpu time      0.1723: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      0.5341: real time      0.5345

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2068947E+00  (-0.2737248E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3308161 magnetization 

 Broyden mixing:
  rms(total) = 0.26193E+00    rms(broyden)= 0.26192E+00
  rms(prec ) = 0.29351E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6974
  1.1240  2.2708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -372.25981359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.45178735
  PAW double counting   =       465.94411831     -467.51254284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -107.75267781
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.45272361 eV

  energy without entropy =      -19.45272361  energy(sigma->0) =      -19.45272361


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




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


    POTLOK:  cpu time      0.0834: real time      0.0836
    SETDIJ:  cpu time      0.0991: real time      0.0992
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1701: real time      0.1702
    MIXING:  cpu time      0.1281: real time      0.1282
    --------------------------------------------
      LOOP:  cpu time      0.5078: real time      0.5082

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1201323E+00  (-0.1197160E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3286569 magnetization 

 Broyden mixing:
  rms(total) = 0.24762E-01    rms(broyden)= 0.24743E-01
  rms(prec ) = 0.43904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5543
  2.2465  1.0955  1.3210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -378.68164524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89912390
  PAW double counting   =       626.75210345     -628.37912728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.59945105
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33259127 eV

  energy without entropy =      -19.33259127  energy(sigma->0) =      -19.33259127


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




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


    POTLOK:  cpu time      0.1184: real time      0.1188
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1624: real time      0.1625
    MIXING:  cpu time      0.1284: real time      0.1285
    --------------------------------------------
      LOOP:  cpu time      0.5355: real time      0.5362

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1253082E-02  (-0.5080510E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273629 magnetization 

 Broyden mixing:
  rms(total) = 0.16006E-01    rms(broyden)= 0.15999E-01
  rms(prec ) = 0.29077E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9328
  0.9834  1.0625  2.4965  3.1886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -379.87549132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95166799
  PAW double counting   =       623.40483900     -625.03319911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.45555972
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33133818 eV

  energy without entropy =      -19.33133818  energy(sigma->0) =      -19.33133818


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




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


    POTLOK:  cpu time      0.1200: real time      0.1201
    SETDIJ:  cpu time      0.0994: real time      0.0995
     EDDAV:  cpu time      0.0360: real time      0.0360
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1780: real time      0.1781
    MIXING:  cpu time      0.1307: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time      0.5642: real time      0.5646

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5583830E-04  (-0.3866904E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276692 magnetization 

 Broyden mixing:
  rms(total) = 0.67091E-02    rms(broyden)= 0.67081E-02
  rms(prec ) = 0.13093E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7767
  2.9694  2.2869  1.0572  1.0572  1.5127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -380.99782548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98790681
  PAW double counting   =       611.62535435     -613.24907399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.37404900
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33128234 eV

  energy without entropy =      -19.33128234  energy(sigma->0) =      -19.33128234


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




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


    POTLOK:  cpu time      0.0999: real time      0.1000
    SETDIJ:  cpu time      0.0994: real time      0.0994
     EDDAV:  cpu time      0.0205: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1616: real time      0.1618
    MIXING:  cpu time      0.1667: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time      0.5481: real time      0.5486

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5728807E-02  (-0.2542324E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3268895 magnetization 

 Broyden mixing:
  rms(total) = 0.69035E-02    rms(broyden)= 0.69022E-02
  rms(prec ) = 0.10612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0971
  4.2383  2.9708  2.3575  1.1030  0.9563  0.9563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -381.52533988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00796048
  PAW double counting   =       618.82434792     -620.45190675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86847789
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33701115 eV

  energy without entropy =      -19.33701115  energy(sigma->0) =      -19.33701115


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




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


    POTLOK:  cpu time      0.1211: real time      0.1212
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0205: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1600: real time      0.1604
    MIXING:  cpu time      0.1333: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time      0.5345: real time      0.5352

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2900558E-02  (-0.8595894E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271981 magnetization 

 Broyden mixing:
  rms(total) = 0.23391E-02    rms(broyden)= 0.23390E-02
  rms(prec ) = 0.43382E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1707
  4.8945  3.1990  2.4883  1.4638  1.1524  0.9983  0.9983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -381.59928854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99705481
  PAW double counting   =       614.44600567     -616.07085086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78923776
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33991171 eV

  energy without entropy =      -19.33991171  energy(sigma->0) =      -19.33991171


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




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


    POTLOK:  cpu time      0.1194: real time      0.1195
    SETDIJ:  cpu time      0.0997: real time      0.0997
     EDDAV:  cpu time      0.0337: real time      0.0338
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1604: real time      0.1606
    MIXING:  cpu time      0.1348: real time      0.1348
    --------------------------------------------
      LOOP:  cpu time      0.5481: real time      0.5485

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2745906E-02  (-0.5815872E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272142 magnetization 

 Broyden mixing:
  rms(total) = 0.26902E-02    rms(broyden)= 0.26897E-02
  rms(prec ) = 0.34422E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4933
  6.5872  3.9897  2.9117  2.3739  1.1622  1.0235  1.0235  0.8747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -381.60502954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99345917
  PAW double counting   =       615.27309021     -616.89766381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.78291861
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34265762 eV

  energy without entropy =      -19.34265762  energy(sigma->0) =      -19.34265762


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




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


    POTLOK:  cpu time      0.1180: real time      0.1182
    SETDIJ:  cpu time      0.1002: real time      0.1002
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1614: real time      0.1615
    MIXING:  cpu time      0.1365: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      0.5430: real time      0.5434

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1400875E-02  (-0.3589846E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271540 magnetization 

 Broyden mixing:
  rms(total) = 0.96434E-03    rms(broyden)= 0.96420E-03
  rms(prec ) = 0.14387E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3876
  6.7388  4.1095  2.6255  2.4221  1.6095  1.1005  1.0237  0.9293  0.9293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -381.58571040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98898925
  PAW double counting   =       613.65180138     -615.27589648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.79964720
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34405849 eV

  energy without entropy =      -19.34405849  energy(sigma->0) =      -19.34405849


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




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


    POTLOK:  cpu time      0.1176: real time      0.1178
    SETDIJ:  cpu time      0.0995: real time      0.0996
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1609: real time      0.1610
    MIXING:  cpu time      0.1398: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      0.5447: real time      0.5451

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2643663E-03  (-0.1484589E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271734 magnetization 

 Broyden mixing:
  rms(total) = 0.54741E-03    rms(broyden)= 0.54738E-03
  rms(prec ) = 0.86278E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5608
  7.7597  4.6626  2.9146  2.9146  2.3649  1.1661  1.0248  1.0248  0.8879  0.8879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -381.54963045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98679158
  PAW double counting   =       613.67045016     -615.29451021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83382889
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34432286 eV

  energy without entropy =      -19.34432286  energy(sigma->0) =      -19.34432286


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




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


    POTLOK:  cpu time      0.1189: real time      0.1191
    SETDIJ:  cpu time      0.0999: real time      0.1002
     EDDAV:  cpu time      0.0206: real time      0.0206
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1645: real time      0.1647
    MIXING:  cpu time      0.1411: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      0.5451: real time      0.5459

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1544907E-03  (-0.2176417E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272321 magnetization 

 Broyden mixing:
  rms(total) = 0.54375E-03    rms(broyden)= 0.54367E-03
  rms(prec ) = 0.72936E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5952
  8.0627  5.1423  3.6516  2.6019  2.4161  1.7058  1.1361  0.9997  0.9792  0.9792
  0.8722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -381.54729067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98655249
  PAW double counting   =       613.68905298     -615.31300252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83619460
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34447735 eV

  energy without entropy =      -19.34447735  energy(sigma->0) =      -19.34447735


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




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


    POTLOK:  cpu time      0.1178: real time      0.1180
    SETDIJ:  cpu time      0.1006: real time      0.1007
     EDDAV:  cpu time      0.0205: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1780: real time      0.1781
    MIXING:  cpu time      0.1434: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      0.5604: real time      0.5608

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5714799E-04  (-0.1014784E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271634 magnetization 

 Broyden mixing:
  rms(total) = 0.16845E-03    rms(broyden)= 0.16827E-03
  rms(prec ) = 0.24704E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7063
  8.7541  5.6769  3.9674  3.0893  2.4686  2.3207  1.2680  1.1332  0.9871  0.9871
  0.9636  0.8592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -381.57124214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98770889
  PAW double counting   =       613.77500744     -615.39912331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81329035
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34453450 eV

  energy without entropy =      -19.34453450  energy(sigma->0) =      -19.34453450


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




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


    POTLOK:  cpu time      0.1203: real time      0.1205
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0206: real time      0.0206
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1610: real time      0.1611
    MIXING:  cpu time      0.1455: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      0.5471: real time      0.5475

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3222048E-04  (-0.1430542E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271789 magnetization 

 Broyden mixing:
  rms(total) = 0.10421E-03    rms(broyden)= 0.10420E-03
  rms(prec ) = 0.12009E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7564
  9.4365  6.1229  4.3621  3.2403  2.5771  2.3904  1.7362  1.1121  1.0593  0.9939
  0.9939  0.8684  0.9397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -381.56572046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98734530
  PAW double counting   =       613.84672813     -615.47080329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81852137
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456672 eV

  energy without entropy =      -19.34456672  energy(sigma->0) =      -19.34456672


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




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


    POTLOK:  cpu time      0.1030: real time      0.1032
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0270: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2004: real time      0.2005
    MIXING:  cpu time      0.1472: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      0.5772: real time      0.5780

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6148106E-05  (-0.1695602E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271769 magnetization 

 Broyden mixing:
  rms(total) = 0.46667E-04    rms(broyden)= 0.46666E-04
  rms(prec ) = 0.61337E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7870
  9.6485  6.4629  4.5961  3.3920  2.9481  2.4457  2.2965  1.3089  1.1274  0.9913
  0.9913  0.9725  0.9725  0.8640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -381.56684231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98740079
  PAW double counting   =       613.80539761     -615.42947001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81746391
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34457286 eV

  energy without entropy =      -19.34457286  energy(sigma->0) =      -19.34457286


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




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


    POTLOK:  cpu time      0.0836: real time      0.0837
    SETDIJ:  cpu time      0.0996: real time      0.0997
     EDDAV:  cpu time      0.0205: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1579: real time      0.1580
    MIXING:  cpu time      0.1512: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      0.5129: real time      0.5133

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3716725E-05  (-0.1143323E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271796 magnetization 

 Broyden mixing:
  rms(total) = 0.38149E-04    rms(broyden)= 0.38146E-04
  rms(prec ) = 0.40947E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8182
  9.8356  6.6510  4.6555  3.9768  2.7787  2.7787  2.4365  2.1376  1.1197  1.1197
  0.9936  0.9936  0.9796  0.9538  0.8622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -381.56590713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98735835
  PAW double counting   =       613.76891369     -615.39297383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81837262
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34457658 eV

  energy without entropy =      -19.34457658  energy(sigma->0) =      -19.34457658


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




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


    POTLOK:  cpu time      0.1184: real time      0.1186
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0205: real time      0.0206
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2386: real time      0.2388

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9765557E-06  (-0.2487566E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271796 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.54315729
  -Hartree energ DENC   =      -381.56500844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98731739
  PAW double counting   =       613.79624706     -615.42031100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81922753
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34457756 eV

  energy without entropy =      -19.34457756  energy(sigma->0) =      -19.34457756


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2642       2 -43.2613       3 -43.2613       4 -72.5353
 
 
 
 E-fermi :  -5.0219     XC(G=0):  -0.4045     alpha+bet : -0.0982

 val. band max:       -5.3159839150   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6708247062   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6451592088
 Fermi energy:        -5.0218983556

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6625      2.00000
      2     -11.7166      2.00000
      3     -11.7145      2.00000
      4      -5.3160      2.00000
      5      -0.6708      0.00000
      6       0.4115      0.00000
      7       0.6166      0.00000
      8       0.6203      0.00000


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


 soft charge-density along one line, spin component            1
         0         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  -4.073   0.014  -0.000  -0.000
 -4.073  -6.942   0.028  -0.000  -0.000
  0.014   0.028  -0.301  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.330   0.000
 -0.000  -0.000  -0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.646  -0.683  -0.618   0.001   0.000
 -0.683   0.150   0.115  -0.000  -0.000
 -0.618   0.115   0.105  -0.000  -0.000
  0.001  -0.000  -0.000   0.035   0.000
  0.000  -0.000  -0.000   0.000   0.013


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


    CHARGE:  cpu time      0.3005: real time      0.3007
    FORLOC:  cpu time      0.0292: real time      0.0292
    FORNL :  cpu time      0.0220: real time      0.0221
    STRESS:  cpu time      0.2259: real time      0.2260
    FORCOR:  cpu time      0.0898: real time      0.0898
    FORHAR:  cpu time      0.0246: real time      0.0247
    MIXING:  cpu time      0.1528: real time      0.1529
    OFIELD:  cpu time      0.0000: 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      84.01284    84.05653   -36.52625    -0.00003    -0.00023    -0.00000
  Hartree   134.90324   134.90482   111.75808    -0.00000    -0.00003    -0.00000
  E(xc)     -30.83108   -30.83100   -31.29177    -0.00000    -0.00000    -0.00000
  Local    -282.78574  -282.81320  -173.00854     0.00002     0.00018     0.00000
  n-local   -23.18439   -23.18649   -25.46198     0.00000     0.00000    -0.00000
  augment     1.18298     1.18261     2.11660     0.00000    -0.00001     0.00000
  Kinetic   116.50394   116.50073   152.23834     0.00000     0.00005     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06461    -0.05239    -0.04191    -0.00001    -0.00003    -0.00000
  in kB      -0.05990    -0.04858    -0.03886    -0.00001    -0.00003    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.103E-04 -.719E+02 0.843E-01   -.117E-04 0.795E+02 -.954E-01   0.134E-05 -.760E+01 0.860E-02   0.603E-06 0.109E-03 -.271E-05
   -.622E+02 0.359E+02 0.841E-01   0.688E+02 -.397E+02 -.951E-01   -.658E+01 0.380E+01 0.855E-02   0.927E-04 -.579E-04 -.272E-05
   0.622E+02 0.359E+02 0.841E-01   -.688E+02 -.397E+02 -.951E-01   0.658E+01 0.380E+01 0.855E-02   -.924E-04 -.585E-04 -.269E-05
   0.160E-04 0.124E-01 -.161E+00   -.358E-04 -.224E-01 0.286E+00   -.691E-05 -.454E-02 -.117E+00   0.567E-05 -.436E-04 -.307E-04
 -----------------------------------------------------------------------------------------------
   0.455E-05 0.101E-01 0.912E-01   -.145E-13 0.340E-14 0.555E-16   -.139E-04 -.104E-01 -.908E-01   0.649E-05 -.510E-04 -.388E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76861      5.98966         0.000001     -0.001876     -0.002568
      6.86919      5.26324      5.98967        -0.013046      0.008208     -0.002565
      5.13081      5.26324      5.98967         0.013065      0.008217     -0.002565
      6.00000      5.76518      5.99100        -0.000020     -0.014549      0.007698
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000395      0.000345


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34457756 eV

  energy  without entropy=      -19.34457756  energy(sigma->0) =      -19.34457756
 


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


    POTLOK:  cpu time      0.2342: real time      0.2344


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999991849421       6.768607808899617       5.989663507521584
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.869194302065239       5.263239950046824       5.989665938375566
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.130805552231408       5.263239875081894       5.989665947549071
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000153854018       5.765181365971586       5.991004606553815
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.000001279700587      -0.001876088117769      -0.002567569116958
      -0.013046272380984       0.008207917443680      -0.002565227754016
       0.013065400873530       0.008217487200853      -0.002565168639539
      -0.000020408193133      -0.014549316526763       0.007697965510513
DYMAT: ******************************
DYMAT: DISPLACEMENT        0  0
DYMAT: ENERGY                  -19.344578
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)
     -0.06461     -0.00001     -0.00000
     -0.00001     -0.05239     -0.00003
     -0.00000     -0.00003     -0.04191
  FORCES: max atom, RMS     0.016460    0.013875
  FORCE total and by dimension    0.027749    0.014549
  Stress total and by dimension    0.093145    0.064609


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


      MLFF:  cpu time      0.0006: real time      0.0018
    WAVPRE:  cpu time      0.4197: real time      0.4203
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.0114: real time      0.0114
     LOOP+:  cpu time     11.0695: real time     11.0816


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




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


    POTLOK:  cpu time      0.1177: real time      0.1178
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0205: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1584: real time      0.1585
    MIXING:  cpu time      0.1227: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.5186: real time      0.5190

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6779794E-03  (-0.7633558E-02)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271495 magnetization 

 Broyden mixing:
  rms(total) = 0.81127E-02    rms(broyden)= 0.81015E-02
  rms(prec ) = 0.88163E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53501414
  -Hartree energ DENC   =      -381.56118155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98713636
  PAW double counting   =       613.79167318     -615.41574166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81404676
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34389860 eV

  energy without entropy =      -19.34389860  energy(sigma->0) =      -19.34389860


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




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


    POTLOK:  cpu time      0.1200: real time      0.1201
    SETDIJ:  cpu time      0.0998: real time      0.0998
     EDDAV:  cpu time      0.0217: real time      0.0217
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1609: real time      0.1610
    MIXING:  cpu time      0.1672: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      0.5697: real time      0.5701

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5870766E-04  (-0.6407928E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271691 magnetization 

 Broyden mixing:
  rms(total) = 0.52072E-02    rms(broyden)= 0.52055E-02
  rms(prec ) = 0.57216E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0823
  2.0823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53501414
  -Hartree energ DENC   =      -381.55845136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98695109
  PAW double counting   =       613.78402972     -615.40806154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81668703
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34395731 eV

  energy without entropy =      -19.34395731  energy(sigma->0) =      -19.34395731


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




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


    POTLOK:  cpu time      0.1165: real time      0.1166
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1594: real time      0.1595
    MIXING:  cpu time      0.1690: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      0.5710: real time      0.5716

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8195279E-05  (-0.6214246E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271695 magnetization 

 Broyden mixing:
  rms(total) = 0.82312E-03    rms(broyden)= 0.82266E-03
  rms(prec ) = 0.99177E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7258
  0.9999  2.4518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53501414
  -Hartree energ DENC   =      -381.55863334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98695463
  PAW double counting   =       613.76082305     -615.38485602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81651563
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34396550 eV

  energy without entropy =      -19.34396550  energy(sigma->0) =      -19.34396550


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




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


    POTLOK:  cpu time      0.1183: real time      0.1185
    SETDIJ:  cpu time      0.1009: real time      0.1010
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1924: real time      0.1926
    MIXING:  cpu time      0.1267: real time      0.1269
    --------------------------------------------
      LOOP:  cpu time      0.5727: real time      0.5732

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2556602E-05  (-0.9490108E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271682 magnetization 

 Broyden mixing:
  rms(total) = 0.43229E-03    rms(broyden)= 0.43226E-03
  rms(prec ) = 0.56679E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5523
  2.5734  1.0417  1.0417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53501414
  -Hartree energ DENC   =      -381.55878428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98696303
  PAW double counting   =       613.75902326     -615.38305748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81637441
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34396806 eV

  energy without entropy =      -19.34396806  energy(sigma->0) =      -19.34396806


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




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


    POTLOK:  cpu time      0.1188: real time      0.1190
    SETDIJ:  cpu time      0.0994: real time      0.0995
     EDDAV:  cpu time      0.0210: real time      0.0210
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1689: real time      0.1690
    MIXING:  cpu time      0.1279: real time      0.1280
    --------------------------------------------
      LOOP:  cpu time      0.5361: real time      0.5366

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3138862E-05  (-0.5562172E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271679 magnetization 

 Broyden mixing:
  rms(total) = 0.21392E-03    rms(broyden)= 0.21391E-03
  rms(prec ) = 0.31330E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6611
  2.6172  0.9985  1.7348  1.2938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53501414
  -Hartree energ DENC   =      -381.55883290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98696502
  PAW double counting   =       613.74933212     -615.37336365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81633361
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34397120 eV

  energy without entropy =      -19.34397120  energy(sigma->0) =      -19.34397120


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




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


    POTLOK:  cpu time      0.1185: real time      0.1187
    SETDIJ:  cpu time      0.0998: real time      0.0999
     EDDAV:  cpu time      0.0208: real time      0.0208
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1730: real time      0.1732
    MIXING:  cpu time      0.1411: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      0.5532: real time      0.5538

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5690405E-05  (-0.9679966E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271679 magnetization 

 Broyden mixing:
  rms(total) = 0.61106E-04    rms(broyden)= 0.61090E-04
  rms(prec ) = 0.13550E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8707
  2.8701  2.1496  2.1496  1.0074  1.1769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53501414
  -Hartree energ DENC   =      -381.55876231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98695864
  PAW double counting   =       613.74234474     -615.36637326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81640652
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34397689 eV

  energy without entropy =      -19.34397689  energy(sigma->0) =      -19.34397689


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




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


    POTLOK:  cpu time      0.1370: real time      0.1371
    SETDIJ:  cpu time      0.1000: real time      0.1003
     EDDAV:  cpu time      0.0212: real time      0.0212
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1725: real time      0.1726
    MIXING:  cpu time      0.1329: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time      0.5635: real time      0.5643

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8213245E-05  (-0.8513406E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271680 magnetization 

 Broyden mixing:
  rms(total) = 0.48543E-04    rms(broyden)= 0.48535E-04
  rms(prec ) = 0.72311E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8678
  3.6674  2.5656  1.5344  1.5344  0.9842  0.9206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53501414
  -Hartree energ DENC   =      -381.55862592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98694767
  PAW double counting   =       613.74288928     -615.36691772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81654023
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34398510 eV

  energy without entropy =      -19.34398510  energy(sigma->0) =      -19.34398510


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




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


    POTLOK:  cpu time      0.1207: real time      0.1209
    SETDIJ:  cpu time      0.1000: real time      0.1001
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1711: real time      0.1712
    MIXING:  cpu time      0.1542: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      0.5803: real time      0.5809

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2078813E-05  (-0.1015391E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271676 magnetization 

 Broyden mixing:
  rms(total) = 0.31338E-04    rms(broyden)= 0.31337E-04
  rms(prec ) = 0.49903E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0114
  4.4688  2.6051  2.0483  1.6860  1.2406  0.9664  1.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53501414
  -Hartree energ DENC   =      -381.55863904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98694735
  PAW double counting   =       613.74260318     -615.36663180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81652869
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34398718 eV

  energy without entropy =      -19.34398718  energy(sigma->0) =      -19.34398718


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




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


    POTLOK:  cpu time      0.1186: real time      0.1188
    SETDIJ:  cpu time      0.0994: real time      0.0995
     EDDAV:  cpu time      0.0218: real time      0.0218
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1627: real time      0.1629
    MIXING:  cpu time      0.1360: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      0.5386: real time      0.5391

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3461903E-05  (-0.2571250E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271679 magnetization 

 Broyden mixing:
  rms(total) = 0.19347E-04    rms(broyden)= 0.19346E-04
  rms(prec ) = 0.26431E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1249
  5.4364  3.1669  2.5416  1.6608  1.3869  1.0002  0.9031  0.9031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53501414
  -Hartree energ DENC   =      -381.55849327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98693748
  PAW double counting   =       613.74325111     -615.36727903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81666876
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34399064 eV

  energy without entropy =      -19.34399064  energy(sigma->0) =      -19.34399064


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




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


    POTLOK:  cpu time      0.1201: real time      0.1203
    SETDIJ:  cpu time      0.1000: real time      0.1001
     EDDAV:  cpu time      0.0282: real time      0.0282
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2484: real time      0.2487

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7362146E-06  (-0.4378419E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271679 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53501414
  -Hartree energ DENC   =      -381.55849104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98693722
  PAW double counting   =       613.74312989     -615.36715802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81667125
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34399138 eV

  energy without entropy =      -19.34399138  energy(sigma->0) =      -19.34399138


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2634       2 -43.2499       3 -43.2729       4 -72.5352
 
 
 
 E-fermi :  -5.0203     XC(G=0):  -0.4059     alpha+bet : -0.0982

 val. band max:       -5.3158832096   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6695911550   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6462920546
 Fermi energy:        -5.0202822321

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6622      2.00000
      2     -11.7556      2.00000
      3     -11.6746      2.00000
      4      -5.3159      2.00000
      5      -0.6696      0.00000
      6       0.4019      0.00000
      7       0.6141      0.00000
      8       0.6223      0.00000


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


 soft charge-density along one line, spin component            1
         0         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  -4.073   0.014  -0.000   0.000
 -4.073  -6.942   0.028  -0.000   0.000
  0.014   0.028  -0.301  -0.000   0.000
 -0.000  -0.000  -0.000  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.646  -0.683  -0.618   0.001  -0.010
 -0.683   0.150   0.115  -0.000   0.002
 -0.618   0.115   0.105  -0.000   0.001
  0.001  -0.000  -0.000   0.035  -0.000
 -0.010   0.002   0.001  -0.000   0.013


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


    CHARGE:  cpu time      0.3078: real time      0.3083
    FORLOC:  cpu time      0.0299: real time      0.0299
    FORNL :  cpu time      0.0236: real time      0.0236
    STRESS:  cpu time      0.2349: real time      0.2351
    FORCOR:  cpu time      0.0951: real time      0.0953
    FORHAR:  cpu time      0.0267: real time      0.0268
    MIXING:  cpu time      0.1828: 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      84.02843    84.03282   -36.52626     1.09685    -0.00019    -0.00143
  Hartree   134.90379   134.89940   111.75528     0.24384    -0.00003    -0.00037
  E(xc)     -30.83057   -30.83065   -31.29136     0.00636    -0.00000    -0.00001
  Local    -282.79777  -282.79141  -173.00493    -1.11731     0.00016     0.00151
  n-local   -23.18366   -23.18476   -25.46113    -0.00078    -0.00000     0.00004
  augment     1.18286     1.18270     2.11656    -0.00396    -0.00001     0.00000
  Kinetic   116.49721   116.50203   152.23600    -0.29578     0.00005     0.00037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06611    -0.05628    -0.04226    -0.07078    -0.00003     0.00012
  in kB      -0.06130    -0.05218    -0.03918    -0.06562    -0.00003     0.00011
  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
 -----------------------------------------------------------------------------------------------
   -.103E+01 -.719E+02 0.843E-01   0.109E+01 0.795E+02 -.953E-01   -.131E+00 -.760E+01 0.863E-02   0.114E-04 0.401E-06 -.940E-07
   -.622E+02 0.360E+02 0.841E-01   0.688E+02 -.398E+02 -.951E-01   -.658E+01 0.379E+01 0.858E-02   0.496E-06 0.647E-05 -.847E-07
   0.622E+02 0.359E+02 0.840E-01   -.688E+02 -.397E+02 -.951E-01   0.657E+01 0.381E+01 0.853E-02   0.752E-07 -.441E-05 -.773E-07
   0.940E+00 -.569E-02 -.161E+00   -.107E+01 0.154E-02 0.285E+00   0.219E+00 -.597E-02 -.117E+00   0.207E-03 0.329E-05 -.920E-06
 -----------------------------------------------------------------------------------------------
   -.813E-01 0.761E-02 0.912E-01   -.202E-13 0.433E-14 0.000E+00   0.810E-01 -.805E-02 -.908E-01   0.218E-03 0.576E-05 -.118E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.01500      6.76861      5.98966        -0.078118     -0.005694     -0.002535
      6.86919      5.26324      5.98967        -0.020531     -0.032788     -0.002477
      5.13081      5.26324      5.98967         0.005451      0.048487     -0.002664
      6.00000      5.76518      5.99100         0.093198     -0.010005      0.007675
 -----------------------------------------------------------------------------------
    total drift:                               -0.000056     -0.000437      0.000362


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34399138 eV

  energy  without entropy=      -19.34399138  energy(sigma->0) =      -19.34399138
 d Force =-0.5858744E-03[-0.117E-02, 0.192E-07]  d Energy =-0.5861770E-03 0.303E-06
 d Force = 0.8141829E-02[ 0.163E-01,-0.176E-06]  d Ewald  = 0.8143146E-02-0.132E-05
 


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


    POTLOK:  cpu time      0.2344: real time      0.2346


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.014999991849421       6.768607808899617       5.989663507521584
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.869194302065239       5.263239950046824       5.989665938375566
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.130805552231408       5.263239875081894       5.989665947549071
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000153854018       5.765181365971586       5.991004606553815
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
      -0.078117860446858      -0.005694388780341      -0.002534610592881
      -0.020530939205118      -0.032787675862228      -0.002476752532173
       0.005451163887635       0.048487283452076      -0.002663767896164
       0.093197635764341      -0.010005218809507       0.007675131021218
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)
     -0.06611     -0.07078      0.00012
     -0.07078     -0.05628     -0.00003
      0.00012     -0.00003     -0.04226
  FORCES: max atom, RMS     0.094047    0.068696
  FORCE total and by dimension    0.137392    0.093198
  Stress total and by dimension    0.139078    0.070778


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


      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.4142: real time      0.4146
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0118: real time      0.0118
     LOOP+:  cpu time      6.9750: real time      6.9837


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




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


    POTLOK:  cpu time      0.1181: real time      0.1183
    SETDIJ:  cpu time      0.0993: real time      0.0994
     EDDAV:  cpu time      0.0211: real time      0.0211
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1707: real time      0.1708
    MIXING:  cpu time      0.1233: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.5325: real time      0.5330

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4259833E-02  (-0.1691472E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3242677 magnetization 

 Broyden mixing:
  rms(total) = 0.19551E-01    rms(broyden)= 0.19541E-01
  rms(prec ) = 0.21797E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.36761844
  -Hartree energ DENC   =      -380.92501184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95467507
  PAW double counting   =       613.74251767     -615.36654598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.24623185
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33973081 eV

  energy without entropy =      -19.33973081  energy(sigma->0) =      -19.33973081


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




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


    POTLOK:  cpu time      0.1195: real time      0.1201
    SETDIJ:  cpu time      0.0993: real time      0.0994
     EDDAV:  cpu time      0.0289: real time      0.0289
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1709: real time      0.1711
    MIXING:  cpu time      0.1686: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      0.5873: real time      0.5883

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2843650E-03  (-0.2873040E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3251002 magnetization 

 Broyden mixing:
  rms(total) = 0.10601E-01    rms(broyden)= 0.10596E-01
  rms(prec ) = 0.11664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4469
  1.4469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.36761844
  -Hartree energ DENC   =      -380.69232047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94142729
  PAW double counting   =       610.55074150     -612.17103758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.46912331
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33944645 eV

  energy without entropy =      -19.33944645  energy(sigma->0) =      -19.33944645


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




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


    POTLOK:  cpu time      0.1204: real time      0.1205
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1671: real time      0.1672
    MIXING:  cpu time      0.1687: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      0.5833: real time      0.5839

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6592784E-04  (-0.4602189E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3255451 magnetization 

 Broyden mixing:
  rms(total) = 0.41020E-02    rms(broyden)= 0.41006E-02
  rms(prec ) = 0.45197E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5014
  1.0951  1.9077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.36761844
  -Hartree energ DENC   =      -380.58531993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93514594
  PAW double counting   =       608.65154146     -610.27022687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.57138724
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33938052 eV

  energy without entropy =      -19.33938052  energy(sigma->0) =      -19.33938052


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




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


    POTLOK:  cpu time      0.1172: real time      0.1173
    SETDIJ:  cpu time      0.0988: real time      0.0988
     EDDAV:  cpu time      0.0207: real time      0.0207
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1607: real time      0.1609
    MIXING:  cpu time      0.1257: real time      0.1258
    --------------------------------------------
      LOOP:  cpu time      0.5231: real time      0.5235

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2752577E-05  (-0.6886669E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3253743 magnetization 

 Broyden mixing:
  rms(total) = 0.14526E-02    rms(broyden)= 0.14525E-02
  rms(prec ) = 0.16183E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4857
  2.3910  1.0330  1.0330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.36761844
  -Hartree energ DENC   =      -380.62037711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93689169
  PAW double counting   =       608.00883007     -609.62770461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.53788942
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33938327 eV

  energy without entropy =      -19.33938327  energy(sigma->0) =      -19.33938327


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




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


    POTLOK:  cpu time      0.1190: real time      0.1192
    SETDIJ:  cpu time      0.0991: real time      0.0991
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1807: real time      0.1812
    MIXING:  cpu time      0.1268: real time      0.1269
    --------------------------------------------
      LOOP:  cpu time      0.5529: real time      0.5536

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6776987E-05  (-0.5283500E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3254090 magnetization 

 Broyden mixing:
  rms(total) = 0.38830E-03    rms(broyden)= 0.38829E-03
  rms(prec ) = 0.51839E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5812
  2.4566  1.7657  0.9711  1.1313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.36761844
  -Hartree energ DENC   =      -380.61180623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93635213
  PAW double counting   =       607.57068016     -609.18932351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.54615871
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33939005 eV

  energy without entropy =      -19.33939005  energy(sigma->0) =      -19.33939005


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




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


    POTLOK:  cpu time      0.1174: real time      0.1175
    SETDIJ:  cpu time      0.0987: real time      0.0987
     EDDAV:  cpu time      0.0207: real time      0.0207
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1606: real time      0.1607
    MIXING:  cpu time      0.1300: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time      0.5274: real time      0.5278

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7092091E-05  (-0.1192947E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3254088 magnetization 

 Broyden mixing:
  rms(total) = 0.15344E-03    rms(broyden)= 0.15342E-03
  rms(prec ) = 0.24480E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5805
  2.6610  2.0858  1.2319  0.9620  0.9620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.36761844
  -Hartree energ DENC   =      -380.61276826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93642785
  PAW double counting   =       607.49897097     -609.11759780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.54529601
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33939714 eV

  energy without entropy =      -19.33939714  energy(sigma->0) =      -19.33939714


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




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


    POTLOK:  cpu time      0.1177: real time      0.1179
    SETDIJ:  cpu time      0.0987: real time      0.0987
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1597: real time      0.1600
    MIXING:  cpu time      0.1307: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time      0.5340: real time      0.5345

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6694431E-05  (-0.6110436E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3254024 magnetization 

 Broyden mixing:
  rms(total) = 0.70229E-04    rms(broyden)= 0.70216E-04
  rms(prec ) = 0.13972E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6577
  2.6951  2.2797  1.9842  0.9293  0.9293  1.1286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.36761844
  -Hartree energ DENC   =      -380.61459760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93653180
  PAW double counting   =       607.47310695     -609.09174359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.54356751
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33940383 eV

  energy without entropy =      -19.33940383  energy(sigma->0) =      -19.33940383


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




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


    POTLOK:  cpu time      0.1395: real time      0.1397
    SETDIJ:  cpu time      0.0988: real time      0.0989
     EDDAV:  cpu time      0.0340: real time      0.0340
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1767: real time      0.1768
    MIXING:  cpu time      0.1322: real time      0.1323
    --------------------------------------------
      LOOP:  cpu time      0.5813: real time      0.5818

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7004947E-05  (-0.4110536E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3253975 magnetization 

 Broyden mixing:
  rms(total) = 0.69956E-04    rms(broyden)= 0.69948E-04
  rms(prec ) = 0.10434E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6592
  3.0223  2.3930  1.5847  1.5847  1.0061  1.0061  1.0172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.36761844
  -Hartree energ DENC   =      -380.61557039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93658176
  PAW double counting   =       607.48798527     -609.10663929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.54263430
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33941084 eV

  energy without entropy =      -19.33941084  energy(sigma->0) =      -19.33941084


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




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


    POTLOK:  cpu time      0.1180: real time      0.1181
    SETDIJ:  cpu time      0.0987: real time      0.0990
     EDDAV:  cpu time      0.0342: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1677: real time      0.1678
    MIXING:  cpu time      0.1351: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      0.5538: real time      0.5545

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4144886E-05  (-0.1848434E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3254030 magnetization 

 Broyden mixing:
  rms(total) = 0.24260E-04    rms(broyden)= 0.24254E-04
  rms(prec ) = 0.52434E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8637
  4.4008  2.5984  2.1420  1.6770  0.9696  0.9696  1.0759  1.0759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.36761844
  -Hartree energ DENC   =      -380.61424124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93650851
  PAW double counting   =       607.48841189     -609.10705352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.54390674
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33941498 eV

  energy without entropy =      -19.33941498  energy(sigma->0) =      -19.33941498


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




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


    POTLOK:  cpu time      0.1182: real time      0.1184
    SETDIJ:  cpu time      0.0990: real time      0.0991
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1612: real time      0.1613
    MIXING:  cpu time      0.1365: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      0.5422: real time      0.5426

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3708076E-05  (-0.2081326E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3254027 magnetization 

 Broyden mixing:
  rms(total) = 0.17079E-04    rms(broyden)= 0.17078E-04
  rms(prec ) = 0.30176E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0283
  5.5109  2.8508  2.5027  1.8038  1.5917  0.9710  0.9710  1.0265  1.0265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.36761844
  -Hartree energ DENC   =      -380.61403897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93649583
  PAW double counting   =       607.49486367     -609.11350809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.54409725
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33941869 eV

  energy without entropy =      -19.33941869  energy(sigma->0) =      -19.33941869


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




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


    POTLOK:  cpu time      0.0849: real time      0.0850
    SETDIJ:  cpu time      0.0989: real time      0.0989
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1834: real time      0.1835
    MIXING:  cpu time      0.1816: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time      0.5761: real time      0.5773

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1902946E-05  (-0.8265989E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3254023 magnetization 

 Broyden mixing:
  rms(total) = 0.13069E-04    rms(broyden)= 0.13069E-04
  rms(prec ) = 0.18101E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1518
  6.5359  3.3018  2.4740  2.2809  1.8420  1.0830  1.0830  0.9592  0.9791  0.9791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.36761844
  -Hartree energ DENC   =      -380.61396998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93649471
  PAW double counting   =       607.49297595     -609.11162018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.54416722
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33942060 eV

  energy without entropy =      -19.33942060  energy(sigma->0) =      -19.33942060


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




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


    POTLOK:  cpu time      0.1192: real time      0.1193
    SETDIJ:  cpu time      0.0987: real time      0.0987
     EDDAV:  cpu time      0.0271: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2451: real time      0.2453

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6551537E-06  (-0.2284535E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3254023 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.36761844
  -Hartree energ DENC   =      -380.61390322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93649393
  PAW double counting   =       607.49116127     -609.10980452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.54423482
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33942125 eV

  energy without entropy =      -19.33942125  energy(sigma->0) =      -19.33942125


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1203       2 -43.2622       3 -43.2622       4 -72.5397
 
 
 
 E-fermi :  -5.0089     XC(G=0):  -0.4070     alpha+bet : -0.0982

 val. band max:       -5.3072950075   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6806816409   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6266133666
 Fermi energy:        -5.0089101142

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6132      2.00000
      2     -11.7100      2.00000
      3     -11.6417      2.00000
      4      -5.3073      2.00000
      5      -0.6807      0.00000
      6       0.3978      0.00000
      7       0.6099      0.00000
      8       0.6201      0.00000


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


 soft charge-density along one line, spin component            1
         0         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   0.014  -0.000  -0.000
 -4.071  -6.938   0.027  -0.000  -0.000
  0.014   0.027  -0.304  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.331   0.000
 -0.000  -0.000  -0.000   0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  3.581  -0.675  -0.588   0.001   0.000
 -0.675   0.148   0.111  -0.000  -0.000
 -0.588   0.111   0.097  -0.000  -0.000
  0.001  -0.000  -0.000   0.033   0.000
  0.000  -0.000  -0.000   0.000   0.012


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


    CHARGE:  cpu time      0.3291: real time      0.3296
    FORLOC:  cpu time      0.0281: real time      0.0281
    FORNL :  cpu time      0.0223: real time      0.0223
    STRESS:  cpu time      0.2269: real time      0.2270
    FORCOR:  cpu time      0.0908: real time      0.0908
    FORHAR:  cpu time      0.0251: real time      0.0251
    MIXING:  cpu time      0.1846: 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      83.91919    82.97667   -36.52827    -0.00003     0.00258    -0.00000
  Hartree   134.50842   134.69451   111.41098     0.00000     0.00006    -0.00000
  E(xc)     -30.77775   -30.77471   -31.23855    -0.00000     0.00000    -0.00000
  Local    -282.18094  -282.05148  -172.54584     0.00001    -0.00157     0.00000
  n-local   -23.07650   -22.98670   -25.36144     0.00000    -0.00015    -0.00000
  augment     1.17867     1.18465     2.11132    -0.00000    -0.00003     0.00000
  Kinetic   116.24724   116.07411   151.97625    -0.00001    -0.00006     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04807    -0.74936    -0.04195    -0.00002     0.00084    -0.00000
  in kB      -0.04457    -0.69480    -0.03890    -0.00002     0.00078    -0.00000
  external pressure =       -0.26 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
 -----------------------------------------------------------------------------------------------
   0.113E-04 -.707E+02 0.815E-01   -.112E-04 0.773E+02 -.912E-01   0.254E-05 -.725E+01 0.801E-02   0.279E-05 -.579E-05 0.510E-07
   -.622E+02 0.359E+02 0.840E-01   0.687E+02 -.397E+02 -.951E-01   -.658E+01 0.380E+01 0.854E-02   0.838E-06 0.495E-05 0.259E-07
   0.622E+02 0.359E+02 0.840E-01   -.687E+02 -.397E+02 -.951E-01   0.658E+01 0.380E+01 0.854E-02   -.170E-04 -.552E-05 0.719E-08
   -.219E-04 -.145E+01 -.158E+00   -.363E-04 0.207E+01 0.281E+00   -.733E-05 0.175E-01 -.116E+00   0.390E-04 0.111E-03 0.210E-06
 -----------------------------------------------------------------------------------------------
   -.183E-04 -.369E+00 0.916E-01   0.559E-14 0.311E-14 0.555E-16   -.816E-05 0.368E+00 -.913E-01   0.256E-04 0.105E-03 0.294E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.78361      5.98966         0.000006     -0.674488     -0.001726
      6.86919      5.26324      5.98967        -0.003345      0.018535     -0.002623
      5.13081      5.26324      5.98967         0.003365      0.018544     -0.002623
      6.00000      5.76518      5.99100        -0.000026      0.637409      0.006973
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000301      0.000332


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.33942125 eV

  energy  without entropy=      -19.33942125  energy(sigma->0) =      -19.33942125
 d Force =-0.4515523E-02[-0.101E-01, 0.109E-02]  d Energy =-0.4570130E-02 0.546E-04
 d Force = 0.1167337E+01[ 0.116E+01, 0.118E+01]  d Ewald  = 0.1167396E+01-0.586E-04
 


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


    POTLOK:  cpu time      0.2687: real time      0.2689


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999991849421       6.783607808899617       5.989663507521584
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.869194302065239       5.263239950046824       5.989665938375566
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.130805552231408       5.263239875081894       5.989665947549071
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000153854018       5.765181365971586       5.991004606553815
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.000005650902356      -0.674487606292533      -0.001726488306014
      -0.003344760662620       0.018534726077398      -0.002623196477179
       0.003365468056771       0.018544206029715      -0.002623136028697
      -0.000026358296507       0.637408674185421       0.006972820811890
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)
     -0.04807     -0.00002     -0.00000
     -0.00002     -0.74936      0.00084
     -0.00000      0.00084     -0.04195
  FORCES: max atom, RMS     0.674490    0.464219
  FORCE total and by dimension    0.928439    0.674488
  Stress total and by dimension    0.752072    0.749360


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4038: real time      0.4041
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0115: real time      0.0115
     LOOP+:  cpu time      8.0903: real time      8.1004


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




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


    POTLOK:  cpu time      0.1175: real time      0.1177
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0205: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1901
    MIXING:  cpu time      0.1672: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      0.5945: real time      0.5952

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5429973E-02  (-0.1667177E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3284289 magnetization 

 Broyden mixing:
  rms(total) = 0.20354E-01    rms(broyden)= 0.20342E-01
  rms(prec ) = 0.22562E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598074
  -Hartree energ DENC   =      -381.24668651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96885393
  PAW double counting   =       607.49079328     -609.10943668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.11760301
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34485057 eV

  energy without entropy =      -19.34485057  energy(sigma->0) =      -19.34485057


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




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


    POTLOK:  cpu time      0.1175: real time      0.1177
    SETDIJ:  cpu time      0.0988: real time      0.0988
     EDDAV:  cpu time      0.0351: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1878: real time      0.1881
    MIXING:  cpu time      0.1687: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      0.6081: real time      0.6086

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2432303E-03  (-0.3388854E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3274386 magnetization 

 Broyden mixing:
  rms(total) = 0.10307E-01    rms(broyden)= 0.10303E-01
  rms(prec ) = 0.11333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3602
  1.3602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598074
  -Hartree energ DENC   =      -381.48441595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98230526
  PAW double counting   =       610.80415746     -612.42666428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.88921824
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460734 eV

  energy without entropy =      -19.34460734  energy(sigma->0) =      -19.34460734


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




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


    POTLOK:  cpu time      0.1168: real time      0.1170
    SETDIJ:  cpu time      0.0997: real time      0.0997
     EDDAV:  cpu time      0.0335: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1891: real time      0.1892
    MIXING:  cpu time      0.1699: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      0.6092: real time      0.6098

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5111807E-04  (-0.3156025E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3270738 magnetization 

 Broyden mixing:
  rms(total) = 0.43512E-02    rms(broyden)= 0.43502E-02
  rms(prec ) = 0.47826E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5338
  1.0620  2.0057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598074
  -Hartree energ DENC   =      -381.57567467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98769936
  PAW double counting   =       612.50011096     -614.12397494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80194536
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34455622 eV

  energy without entropy =      -19.34455622  energy(sigma->0) =      -19.34455622


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




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


    POTLOK:  cpu time      0.1192: real time      0.1194
    SETDIJ:  cpu time      0.0995: real time      0.0996
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1900: real time      0.1901
    MIXING:  cpu time      0.1660: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      0.6084: real time      0.6089

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4858270E-05  (-0.4791571E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271866 magnetization 

 Broyden mixing:
  rms(total) = 0.12060E-02    rms(broyden)= 0.12059E-02
  rms(prec ) = 0.14155E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4733
  2.3703  1.0248  1.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598074
  -Hartree energ DENC   =      -381.55626926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98687402
  PAW double counting   =       613.36174572     -614.98560715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82053283
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456108 eV

  energy without entropy =      -19.34456108  energy(sigma->0) =      -19.34456108


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




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


    POTLOK:  cpu time      0.1177: real time      0.1181
    SETDIJ:  cpu time      0.0997: real time      0.0997
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2057: real time      0.2059
    MIXING:  cpu time      0.1715: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      0.6217: real time      0.6225

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6687694E-05  (-0.3389282E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271621 magnetization 

 Broyden mixing:
  rms(total) = 0.40392E-03    rms(broyden)= 0.40390E-03
  rms(prec ) = 0.58856E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6457
  2.5001  2.0333  0.9453  1.1043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598074
  -Hartree energ DENC   =      -381.56246148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98726251
  PAW double counting   =       613.70205436     -615.32607534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81457624
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456777 eV

  energy without entropy =      -19.34456777  energy(sigma->0) =      -19.34456777


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




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


    POTLOK:  cpu time      0.1169: real time      0.1170
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0336: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1889: real time      0.1891
    MIXING:  cpu time      0.1730: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      0.6121: real time      0.6126

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1099358E-04  (-0.1905128E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271652 magnetization 

 Broyden mixing:
  rms(total) = 0.11725E-03    rms(broyden)= 0.11722E-03
  rms(prec ) = 0.26564E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6638
  2.6748  2.1772  1.0072  1.0072  1.4526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598074
  -Hartree energ DENC   =      -381.56044524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98711114
  PAW double counting   =       613.76051227     -615.38454607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81643928
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34457876 eV

  energy without entropy =      -19.34457876  energy(sigma->0) =      -19.34457876


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




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


    POTLOK:  cpu time      0.1175: real time      0.1177
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0338: real time      0.0338
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1905: real time      0.1907
    MIXING:  cpu time      0.1742: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      0.6150: real time      0.6155

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9736329E-05  (-0.8855003E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271666 magnetization 

 Broyden mixing:
  rms(total) = 0.79406E-04    rms(broyden)= 0.79404E-04
  rms(prec ) = 0.17441E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7299
  2.6988  2.2547  2.2547  0.9746  0.9746  1.2218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598074
  -Hartree energ DENC   =      -381.55962704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98705327
  PAW double counting   =       613.76861719     -615.39264746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81721287
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34458850 eV

  energy without entropy =      -19.34458850  energy(sigma->0) =      -19.34458850


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




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


    POTLOK:  cpu time      0.1380: real time      0.1382
    SETDIJ:  cpu time      0.0996: real time      0.0999
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2065: real time      0.2066
    MIXING:  cpu time      0.1767: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time      0.6546: real time      0.6554

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1110223E-04  (-0.1415982E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271701 magnetization 

 Broyden mixing:
  rms(total) = 0.51633E-04    rms(broyden)= 0.51626E-04
  rms(prec ) = 0.98591E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8930
  4.0035  2.4835  0.9607  0.9607  1.0643  1.8891  1.8891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598074
  -Hartree energ DENC   =      -381.55880978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98700364
  PAW double counting   =       613.75165637     -615.37567232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81800592
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34459960 eV

  energy without entropy =      -19.34459960  energy(sigma->0) =      -19.34459960


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




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


    POTLOK:  cpu time      0.1177: real time      0.1178
    SETDIJ:  cpu time      0.0996: real time      0.0997
     EDDAV:  cpu time      0.0340: real time      0.0340
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1949: real time      0.1951
    MIXING:  cpu time      0.1787: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time      0.6250: real time      0.6255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5011749E-05  (-0.4736964E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271661 magnetization 

 Broyden mixing:
  rms(total) = 0.22696E-04    rms(broyden)= 0.22691E-04
  rms(prec ) = 0.53922E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9261
  4.6866  2.5344  1.9764  1.9764  1.2699  0.9679  0.9679  1.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598074
  -Hartree energ DENC   =      -381.55958490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98704014
  PAW double counting   =       613.75044307     -615.37446890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81726243
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460461 eV

  energy without entropy =      -19.34460461  energy(sigma->0) =      -19.34460461


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




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


    POTLOK:  cpu time      0.1205: real time      0.1207
    SETDIJ:  cpu time      0.0994: real time      0.0995
     EDDAV:  cpu time      0.0343: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1948: real time      0.1950
    MIXING:  cpu time      0.1780: real time      0.1782
    --------------------------------------------
      LOOP:  cpu time      0.6271: real time      0.6277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3060355E-05  (-0.2074686E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271656 magnetization 

 Broyden mixing:
  rms(total) = 0.14767E-04    rms(broyden)= 0.14766E-04
  rms(prec ) = 0.33462E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1811
  6.3144  3.0893  2.4494  1.8892  1.8892  1.1024  0.9658  0.9658  0.9643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598074
  -Hartree energ DENC   =      -381.55971685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98704380
  PAW double counting   =       613.74973114     -615.37375694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81713723
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460767 eV

  energy without entropy =      -19.34460767  energy(sigma->0) =      -19.34460767


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




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


    POTLOK:  cpu time      0.1195: real time      0.1196
    SETDIJ:  cpu time      0.0982: real time      0.0982
     EDDAV:  cpu time      0.0345: real time      0.0348
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2284: real time      0.2286
    MIXING:  cpu time      0.1847: real time      0.1849
    --------------------------------------------
      LOOP:  cpu time      0.6653: real time      0.6662

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1950642E-05  (-0.1682227E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271665 magnetization 

 Broyden mixing:
  rms(total) = 0.75115E-05    rms(broyden)= 0.75108E-05
  rms(prec ) = 0.17012E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3500
  7.4242  3.6961  2.5802  2.3139  1.7379  1.7379  1.1037  0.9598  0.9598  0.9864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598074
  -Hartree energ DENC   =      -381.55954374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98703126
  PAW double counting   =       613.75041389     -615.37443708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81730237
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460962 eV

  energy without entropy =      -19.34460962  energy(sigma->0) =      -19.34460962


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1188: real time      0.1190
    SETDIJ:  cpu time      0.0993: real time      0.0994
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2455: real time      0.2458

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8516318E-06  (-0.4710611E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271665 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598074
  -Hartree energ DENC   =      -381.55963819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98703384
  PAW double counting   =       613.75107444     -615.37509934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81720964
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34461047 eV

  energy without entropy =      -19.34461047  energy(sigma->0) =      -19.34461047


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2633       2 -43.2613       3 -43.2613       4 -72.5352
 
 
 
 E-fermi :  -5.0226     XC(G=0):  -0.4069     alpha+bet : -0.0982

 val. band max:       -5.3159249836   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6696675070   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6462574766
 Fermi energy:        -5.0225679992

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6622      2.00000
      2     -11.7161      2.00000
      3     -11.7144      2.00000
      4      -5.3159      2.00000
      5      -0.6697      0.00000
      6       0.4001      0.00000
      7       0.6156      0.00000
      8       0.6192      0.00000


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


 soft charge-density along one line, spin component            1
         0         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  -4.073   0.014   0.000  -0.000
 -4.073  -6.942   0.028   0.000  -0.000
  0.014   0.028  -0.301   0.000  -0.000
  0.000   0.000   0.000  -0.330  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.646  -0.683  -0.618  -0.008   0.000
 -0.683   0.150   0.115   0.002  -0.000
 -0.618   0.115   0.105   0.001  -0.000
 -0.008   0.002   0.001   0.035   0.000
  0.000  -0.000  -0.000   0.000   0.013


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


    CHARGE:  cpu time      0.3349: real time      0.3351
    FORLOC:  cpu time      0.0277: real time      0.0280
    FORNL :  cpu time      0.0223: real time      0.0223
    STRESS:  cpu time      0.2297: real time      0.2299
    FORCOR:  cpu time      0.0904: real time      0.0905
    FORHAR:  cpu time      0.0247: real time      0.0247
    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      84.01237    84.03539   -36.51180    -0.00003     1.18962    -0.00000
  Hartree   134.90059   134.90045   111.75842    -0.00000     0.22584    -0.00000
  E(xc)     -30.83078   -30.83074   -31.29141    -0.00000     0.00459    -0.00000
  Local    -282.78207  -282.79511  -173.01873     0.00002    -1.07760     0.00000
  n-local   -23.18359   -23.18535   -25.46094     0.00000     0.02266    -0.00000
  augment     1.18294     1.18271     2.11645     0.00000    -0.00932     0.00000
  Kinetic   116.50205   116.50199   152.23217     0.00000    -0.35587     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06489    -0.05706    -0.04225    -0.00001    -0.00009    -0.00000
  in kB      -0.06017    -0.05291    -0.03918    -0.00001    -0.00008    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.109E-04 -.719E+02 -.946E+00   -.117E-04 0.795E+02 0.105E+01   0.145E-05 -.760E+01 -.991E-01   0.162E-06 -.898E-05 0.118E-05
   -.622E+02 0.359E+02 0.128E+00   0.688E+02 -.397E+02 -.136E+00   -.658E+01 0.380E+01 0.145E-01   -.173E-04 0.846E-05 0.673E-05
   0.622E+02 0.359E+02 0.128E+00   -.688E+02 -.397E+02 -.136E+00   0.658E+01 0.380E+01 0.145E-01   0.174E-04 0.834E-05 0.674E-05
   0.212E-04 0.566E-05 0.441E+00   -.358E-04 -.274E-02 -.781E+00   -.448E-05 -.730E-02 0.319E+00   0.238E-06 -.898E-04 0.412E-04
 -----------------------------------------------------------------------------------------------
   0.104E-04 0.101E-01 -.249E+00   0.165E-13 -.106E-13 -.111E-15   -.115E-04 -.104E-01 0.249E+00   0.466E-06 -.819E-04 0.559E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76861      6.00466         0.000001     -0.006135      0.006766
      6.86919      5.26324      5.98967        -0.012930      0.008078      0.006867
      5.13081      5.26324      5.98967         0.012948      0.008087      0.006867
      6.00000      5.76518      5.99100        -0.000019     -0.010031     -0.020501
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000391      0.000244


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34461047 eV

  energy  without entropy=      -19.34461047  energy(sigma->0) =      -19.34461047
 d Force = 0.5142462E-02[ 0.194E-03, 0.101E-01]  d Energy = 0.5189222E-02-0.468E-04
 d Force =-0.1168296E+01[-0.118E+01,-0.116E+01]  d Ewald  =-0.1168362E+01 0.665E-04
 


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


    POTLOK:  cpu time      0.2684: real time      0.2686


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999991849421       6.768607808899617       6.004663507521584
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.869194302065239       5.263239950046824       5.989665938375566
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.130805552231408       5.263239875081894       5.989665947549071
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000153854018       5.765181365971586       5.991004606553815
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.000000990724284      -0.006134526772979       0.006765907939021
      -0.012930007715228       0.008078332573266       0.006867279429128
       0.012947714239884       0.008087424656284       0.006867344663517
      -0.000018697248940      -0.010031230456571      -0.020500532031667
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)
     -0.06489     -0.00001     -0.00000
     -0.00001     -0.05706     -0.00009
     -0.00000     -0.00009     -0.04225
  FORCES: max atom, RMS     0.022823    0.017060
  FORCE total and by dimension    0.034119    0.020501
  Stress total and by dimension    0.096190    0.064895


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4137: real time      0.4144
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0116: real time      0.0116
     LOOP+:  cpu time      8.8541: real time      8.8649


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




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


    POTLOK:  cpu time      0.1174: real time      0.1175
    SETDIJ:  cpu time      0.0980: real time      0.0980
     EDDAV:  cpu time      0.0205: real time      0.0206
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1874: real time      0.1876
    MIXING:  cpu time      0.1660: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      0.5894: real time      0.5899

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4181352E-02  (-0.1613802E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3247021 magnetization 

 Broyden mixing:
  rms(total) = 0.18197E-01    rms(broyden)= 0.18185E-01
  rms(prec ) = 0.20184E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.52179886
  -Hartree energ DENC   =      -381.00987696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95901257
  PAW double counting   =       613.75049681     -615.37452074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.32058648
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34042827 eV

  energy without entropy =      -19.34042827  energy(sigma->0) =      -19.34042827


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




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


    POTLOK:  cpu time      0.1192: real time      0.1193
    SETDIJ:  cpu time      0.0984: real time      0.0985
     EDDAV:  cpu time      0.0347: real time      0.0347
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2021: real time      0.2023
    MIXING:  cpu time      0.1677: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      0.6221: real time      0.6227

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6647886E-04  (-0.3569723E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3253933 magnetization 

 Broyden mixing:
  rms(total) = 0.99665E-02    rms(broyden)= 0.99632E-02
  rms(prec ) = 0.10934E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3796
  1.3796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.52179886
  -Hartree energ DENC   =      -380.80051980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94698564
  PAW double counting   =       611.16367026     -612.78452937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.52101506
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34036179 eV

  energy without entropy =      -19.34036179  energy(sigma->0) =      -19.34036179


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




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


    POTLOK:  cpu time      0.1194: real time      0.1196
    SETDIJ:  cpu time      0.0986: real time      0.0987
     EDDAV:  cpu time      0.0344: real time      0.0344
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1979: real time      0.1984
    MIXING:  cpu time      0.1680: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      0.6184: real time      0.6193

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4575801E-04  (-0.2686547E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3257239 magnetization 

 Broyden mixing:
  rms(total) = 0.41183E-02    rms(broyden)= 0.41175E-02
  rms(prec ) = 0.45314E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5572
  1.0799  2.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.52179886
  -Hartree energ DENC   =      -380.72261297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94242183
  PAW double counting   =       609.50192075     -611.12146577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.59562641
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34031603 eV

  energy without entropy =      -19.34031603  energy(sigma->0) =      -19.34031603


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




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


    POTLOK:  cpu time      0.1168: real time      0.1169
    SETDIJ:  cpu time      0.0979: real time      0.0980
     EDDAV:  cpu time      0.0268: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1883: real time      0.1884
    MIXING:  cpu time      0.1689: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      0.5988: real time      0.5992

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2682257E-05  (-0.4481250E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256144 magnetization 

 Broyden mixing:
  rms(total) = 0.11449E-02    rms(broyden)= 0.11448E-02
  rms(prec ) = 0.13569E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4920
  2.4061  1.0350  1.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.52179886
  -Hartree energ DENC   =      -380.74320220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94339618
  PAW double counting   =       608.68753173     -610.30705262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.57603833
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34031871 eV

  energy without entropy =      -19.34031871  energy(sigma->0) =      -19.34031871


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




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


    POTLOK:  cpu time      0.1175: real time      0.1176
    SETDIJ:  cpu time      0.0979: real time      0.0981
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1883
    MIXING:  cpu time      0.1703: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      0.6008: real time      0.6014

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4133902E-05  (-0.3437057E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256408 magnetization 

 Broyden mixing:
  rms(total) = 0.41532E-03    rms(broyden)= 0.41530E-03
  rms(prec ) = 0.59832E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6164
  2.5469  1.8497  0.9022  1.1666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.52179886
  -Hartree energ DENC   =      -380.73699612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94303359
  PAW double counting   =       608.36349188     -609.98284057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.58205816
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34032285 eV

  energy without entropy =      -19.34032285  energy(sigma->0) =      -19.34032285


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




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


    POTLOK:  cpu time      0.1163: real time      0.1164
    SETDIJ:  cpu time      0.0981: real time      0.0981
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1884
    MIXING:  cpu time      0.1714: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      0.6008: real time      0.6015

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9382936E-05  (-0.1467127E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256373 magnetization 

 Broyden mixing:
  rms(total) = 0.13479E-03    rms(broyden)= 0.13477E-03
  rms(prec ) = 0.28275E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6637
  2.7034  2.2465  0.9710  1.0608  1.3367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.52179886
  -Hartree energ DENC   =      -380.73863600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94314785
  PAW double counting   =       608.30529584     -609.92462699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.58055946
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34033223 eV

  energy without entropy =      -19.34033223  energy(sigma->0) =      -19.34033223


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




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


    POTLOK:  cpu time      0.1174: real time      0.1176
    SETDIJ:  cpu time      0.0980: real time      0.0980
     EDDAV:  cpu time      0.0336: real time      0.0336
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2092: real time      0.2094
    MIXING:  cpu time      0.1728: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      0.6311: real time      0.6316

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1125010E-04  (-0.1151373E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256311 magnetization 

 Broyden mixing:
  rms(total) = 0.10139E-03    rms(broyden)= 0.10138E-03
  rms(prec ) = 0.18613E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6564
  2.6120  2.1126  2.1126  0.9650  0.9650  1.1715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.52179886
  -Hartree energ DENC   =      -380.74035945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94324554
  PAW double counting   =       608.30365233     -609.92299659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.57893184
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34034348 eV

  energy without entropy =      -19.34034348  energy(sigma->0) =      -19.34034348


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




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


    POTLOK:  cpu time      0.1164: real time      0.1166
    SETDIJ:  cpu time      0.0985: real time      0.0986
     EDDAV:  cpu time      0.0336: real time      0.0336
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1888: real time      0.1890
    MIXING:  cpu time      0.1742: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      0.6116: real time      0.6121

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1118467E-04  (-0.1074244E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256327 magnetization 

 Broyden mixing:
  rms(total) = 0.48420E-04    rms(broyden)= 0.48414E-04
  rms(prec ) = 0.10130E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8311
  3.7768  2.4840  2.0333  1.5860  0.9323  1.0027  1.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.52179886
  -Hartree energ DENC   =      -380.73977131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94320415
  PAW double counting   =       608.31902379     -609.93837191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.57948593
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34035467 eV

  energy without entropy =      -19.34035467  energy(sigma->0) =      -19.34035467


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




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


    POTLOK:  cpu time      0.1203: real time      0.1204
    SETDIJ:  cpu time      0.0981: real time      0.0982
     EDDAV:  cpu time      0.0346: real time      0.0346
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2024: real time      0.2026
    MIXING:  cpu time      0.1791: real time      0.1792
    --------------------------------------------
      LOOP:  cpu time      0.6346: real time      0.6352

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5892069E-05  (-0.4544915E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256339 magnetization 

 Broyden mixing:
  rms(total) = 0.26231E-04    rms(broyden)= 0.26229E-04
  rms(prec ) = 0.60695E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9359
  4.7754  2.5719  1.9498  1.9498  0.9728  0.9728  1.0430  1.2517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.52179886
  -Hartree energ DENC   =      -380.73933404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94317901
  PAW double counting   =       608.32003878     -609.93938480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.57990604
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34036056 eV

  energy without entropy =      -19.34036056  energy(sigma->0) =      -19.34036056


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




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


    POTLOK:  cpu time      0.1223: real time      0.1228
    SETDIJ:  cpu time      0.0982: real time      0.0983
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2031: real time      0.2033
    MIXING:  cpu time      0.1836: real time      0.1838
    --------------------------------------------
      LOOP:  cpu time      0.6415: real time      0.6425

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4566992E-05  (-0.3285632E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256340 magnetization 

 Broyden mixing:
  rms(total) = 0.15735E-04    rms(broyden)= 0.15734E-04
  rms(prec ) = 0.34405E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1241
  6.1854  2.9730  2.4338  1.7940  1.7940  1.0570  0.9483  0.9483  0.9830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.52179886
  -Hartree energ DENC   =      -380.73907753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94316544
  PAW double counting   =       608.32011665     -609.93946190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.58015431
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34036513 eV

  energy without entropy =      -19.34036513  energy(sigma->0) =      -19.34036513


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




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


    POTLOK:  cpu time      0.1219: real time      0.1220
    SETDIJ:  cpu time      0.0987: real time      0.0988
     EDDAV:  cpu time      0.0353: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2214: real time      0.2216
    MIXING:  cpu time      0.1939: real time      0.1941
    --------------------------------------------
      LOOP:  cpu time      0.6712: real time      0.6719

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2162645E-05  (-0.1499841E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256335 magnetization 

 Broyden mixing:
  rms(total) = 0.83521E-05    rms(broyden)= 0.83512E-05
  rms(prec ) = 0.18663E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2890
  7.1526  3.6502  2.5331  2.1873  1.8079  1.5796  0.9529  0.9529  1.0465  1.0267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.52179886
  -Hartree energ DENC   =      -380.73900345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94316198
  PAW double counting   =       608.31759690     -609.93694158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.58022767
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34036729 eV

  energy without entropy =      -19.34036729  energy(sigma->0) =      -19.34036729


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1414: real time      0.1416
    SETDIJ:  cpu time      0.0992: real time      0.0993
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2009: real time      0.2010
    MIXING:  cpu time      0.1841: real time      0.1843
    --------------------------------------------
      LOOP:  cpu time      0.6529: real time      0.6535

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1035411E-05  (-0.5611888E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256336 magnetization 

 Broyden mixing:
  rms(total) = 0.58653E-05    rms(broyden)= 0.58651E-05
  rms(prec ) = 0.99304E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3356
  7.9852  4.0530  2.7203  2.3765  1.7810  1.7810  1.0486  1.0486  0.9631  0.9631
  0.9708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.52179886
  -Hartree energ DENC   =      -380.73894766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94316115
  PAW double counting   =       608.31605670     -609.93540053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.58028452
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34036832 eV

  energy without entropy =      -19.34036832  energy(sigma->0) =      -19.34036832


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1183: real time      0.1184
    SETDIJ:  cpu time      0.0989: real time      0.0992
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2449: real time      0.2454

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3127424E-06  (-0.6754259E-09)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3256336 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       130.52179886
  -Hartree energ DENC   =      -380.73894302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94316106
  PAW double counting   =       608.31677667     -609.93612107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.58028881
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34036864 eV

  energy without entropy =      -19.34036864  energy(sigma->0) =      -19.34036864


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2594       2 -43.1359       3 -43.2679       4 -72.5390
 
 
 
 E-fermi :  -5.0135     XC(G=0):  -0.4060     alpha+bet : -0.0982

 val. band max:       -5.3084392811   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6789247265   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6295145546
 Fermi energy:        -5.0134645477

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6196      2.00000
      2     -11.7175      2.00000
      3     -11.6446      2.00000
      4      -5.3084      2.00000
      5      -0.6789      0.00000
      6       0.3987      0.00000
      7       0.6146      0.00000
      8       0.6163      0.00000


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


 soft charge-density along one line, spin component            1
         0         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  -4.073   0.014  -0.000   0.000
 -4.073  -6.942   0.028  -0.000   0.000
  0.014   0.028  -0.301  -0.000   0.000
 -0.000  -0.000  -0.000  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.647  -0.684  -0.618   0.001  -0.000
 -0.684   0.150   0.115  -0.000  -0.000
 -0.618   0.115   0.105  -0.000   0.000
  0.001  -0.000  -0.000   0.036  -0.000
 -0.000  -0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.3319: real time      0.3322
    FORLOC:  cpu time      0.0281: real time      0.0282
    FORNL :  cpu time      0.0223: real time      0.0223
    STRESS:  cpu time      0.2292: real time      0.2294
    FORCOR:  cpu time      0.0905: real time      0.0905
    FORHAR:  cpu time      0.0247: real time      0.0248
    MIXING:  cpu time      0.1875: real time      0.1877
    OFIELD:  cpu time      0.0000: 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      83.75554    83.29424   -36.52801     0.65054    -0.00204     0.00177
  Hartree   134.78787   134.49451   111.45650    -0.00178    -0.00022    -0.00003
  E(xc)     -30.78008   -30.78674   -31.24553     0.00048    -0.00000    -0.00000
  Local    -282.64149  -281.77121  -172.60653    -0.35218     0.00157    -0.00095
  n-local   -23.03063   -23.07286   -25.37458    -0.03455     0.00008    -0.00011
  augment     1.18173     1.18187     2.11199    -0.00337    -0.00000     0.00000
  Kinetic   116.04379   116.36689   152.01051    -0.01011     0.00025     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.54968    -0.15969    -0.04204     0.24903    -0.00036     0.00070
  in kB      -0.50965    -0.14806    -0.03898     0.23090    -0.00033     0.00065
  external pressure =       -0.23 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
 -----------------------------------------------------------------------------------------------
   0.568E-02 -.718E+02 0.843E-01   -.932E-02 0.794E+02 -.954E-01   -.360E-02 -.760E+01 0.861E-02   -.371E-05 -.349E-05 -.264E-06
   -.616E+02 0.350E+02 0.817E-01   0.674E+02 -.383E+02 -.915E-01   -.634E+01 0.359E+01 0.806E-02   -.460E-05 0.323E-05 -.369E-05
   0.622E+02 0.359E+02 0.840E-01   -.687E+02 -.397E+02 -.951E-01   0.658E+01 0.379E+01 0.853E-02   -.123E-05 0.427E-05 -.330E-05
   -.875E+00 0.104E+01 -.158E+00   0.132E+01 -.138E+01 0.282E+00   0.701E-01 0.787E-01 -.116E+00   -.822E-05 0.213E-04 -.251E-04
 -----------------------------------------------------------------------------------------------
   -.306E+00 0.139E+00 0.916E-01   -.933E-14 0.231E-13 0.000E+00   0.306E+00 -.139E+00 -.912E-01   -.178E-04 0.253E-04 -.324E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76861      5.98966        -0.007216      0.007574     -0.002576
      6.88419      5.26324      5.98967        -0.541719      0.264685     -0.001824
      5.13081      5.26324      5.98967         0.031851     -0.016783     -0.002667
      6.00000      5.76518      5.99100         0.517085     -0.255476      0.007067
 -----------------------------------------------------------------------------------
    total drift:                               -0.000097     -0.000440      0.000352


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34036864 eV

  energy  without entropy=      -19.34036864  energy(sigma->0) =      -19.34036864
 d Force =-0.4191292E-02[-0.809E-02,-0.295E-03]  d Energy =-0.4241837E-02 0.505E-04
 d Force = 0.1014221E+01[ 0.101E+01, 0.102E+01]  d Ewald  = 0.1014182E+01 0.394E-04
 


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


    POTLOK:  cpu time      0.2689: real time      0.2691


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999991849421       6.768607808899617       5.989663507521584
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.884194302065239       5.263239950046824       5.989665938375566
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.130805552231408       5.263239875081894       5.989665947549071
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000153854018       5.765181365971586       5.991004606553815
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
      -0.007216488621392       0.007573973206630      -0.002575813433856
      -0.541718832453521       0.264685195837640      -0.001824302249081
       0.031850801646274      -0.016783176546158      -0.002666694232801
       0.517084519428639      -0.255475992498112       0.007066809915739
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)
     -0.54968      0.24903      0.00070
      0.24903     -0.15969     -0.00036
      0.00070     -0.00036     -0.04204
  FORCES: max atom, RMS     0.602927    0.417623
  FORCE total and by dimension    0.835245    0.541719
  Stress total and by dimension    0.673384    0.549677


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


      MLFF:  cpu time      0.0005: real time      0.0012
    WAVPRE:  cpu time      0.4356: real time      0.4361
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0155: real time      0.0155
     LOOP+:  cpu time      9.5122: real time      9.5236


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




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


    POTLOK:  cpu time      0.1399: real time      0.1405
    SETDIJ:  cpu time      0.0982: real time      0.0983
     EDDAV:  cpu time      0.0213: real time      0.0213
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2194: real time      0.2196
    MIXING:  cpu time      0.1678: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      0.6468: real time      0.6478

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3306083E-02  (-0.1880016E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3297525 magnetization 

 Broyden mixing:
  rms(total) = 0.25453E-01    rms(broyden)= 0.25445E-01
  rms(prec ) = 0.28537E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705647
  -Hartree energ DENC   =      -381.60781656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98761794
  PAW double counting   =       608.31781277     -609.93715748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.37443522
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34367441 eV

  energy without entropy =      -19.34367441  energy(sigma->0) =      -19.34367441


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




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


    POTLOK:  cpu time      0.1205: real time      0.1207
    SETDIJ:  cpu time      0.0991: real time      0.0991
     EDDAV:  cpu time      0.0276: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2171: real time      0.2175
    MIXING:  cpu time      0.1716: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.6360: real time      0.6367

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6528912E-03  (-0.5017466E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3284775 magnetization 

 Broyden mixing:
  rms(total) = 0.12847E-01    rms(broyden)= 0.12842E-01
  rms(prec ) = 0.14095E-01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705647
  -Hartree energ DENC   =      -381.94434553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.00677147
  PAW double counting   =       612.78887790     -614.41352178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.05110772
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34302152 eV

  energy without entropy =      -19.34302152  energy(sigma->0) =      -19.34302152


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




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


    POTLOK:  cpu time      0.1218: real time      0.1219
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1977: real time      0.1979
    MIXING:  cpu time      0.1699: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      0.6163: real time      0.6169

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1228768E-03  (-0.6397839E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3279564 magnetization 

 Broyden mixing:
  rms(total) = 0.52102E-02    rms(broyden)= 0.52086E-02
  rms(prec ) = 0.56729E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5006
  1.1243  1.8770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705647
  -Hartree energ DENC   =      -382.06986947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01412892
  PAW double counting   =       615.23017930     -616.85682487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.93081666
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34289864 eV

  energy without entropy =      -19.34289864  energy(sigma->0) =      -19.34289864


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




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


    POTLOK:  cpu time      0.1218: real time      0.1220
    SETDIJ:  cpu time      0.0997: real time      0.1001
     EDDAV:  cpu time      0.0208: real time      0.0208
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2065: real time      0.2067
    MIXING:  cpu time      0.1722: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      0.6211: real time      0.6220

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2913498E-05  (-0.9870646E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3281359 magnetization 

 Broyden mixing:
  rms(total) = 0.16435E-02    rms(broyden)= 0.16434E-02
  rms(prec ) = 0.18075E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4652
  2.3321  1.0317  1.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705647
  -Hartree energ DENC   =      -382.03326107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01238383
  PAW double counting   =       616.27473379     -617.90130552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.96575672
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34290155 eV

  energy without entropy =      -19.34290155  energy(sigma->0) =      -19.34290155


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




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


    POTLOK:  cpu time      0.1185: real time      0.1187
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0206: real time      0.0206
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1905: real time      0.1907
    MIXING:  cpu time      0.1719: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      0.6011: real time      0.6016

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1003873E-04  (-0.9249418E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280918 magnetization 

 Broyden mixing:
  rms(total) = 0.47203E-03    rms(broyden)= 0.47201E-03
  rms(prec ) = 0.56855E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5745
  2.4348  1.7453  0.9121  1.2057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705647
  -Hartree energ DENC   =      -382.04532525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01312862
  PAW double counting   =       616.83471716     -618.46159236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95414390
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34291159 eV

  energy without entropy =      -19.34291159  energy(sigma->0) =      -19.34291159


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




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


    POTLOK:  cpu time      0.1174: real time      0.1175
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1895: real time      0.1897
    MIXING:  cpu time      0.1737: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6067: real time      0.6072

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8781931E-05  (-0.1800098E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280824 magnetization 

 Broyden mixing:
  rms(total) = 0.19862E-03    rms(broyden)= 0.19858E-03
  rms(prec ) = 0.27312E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5542
  2.5343  2.0956  1.2153  0.9628  0.9628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705647
  -Hartree energ DENC   =      -382.04572756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01311246
  PAW double counting   =       616.97777104     -618.60469704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95368342
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34292037 eV

  energy without entropy =      -19.34292037  energy(sigma->0) =      -19.34292037


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




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


    POTLOK:  cpu time      0.1176: real time      0.1178
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1897: real time      0.1901
    MIXING:  cpu time      0.1750: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time      0.6088: real time      0.6095

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5636686E-05  (-0.6814651E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280944 magnetization 

 Broyden mixing:
  rms(total) = 0.58990E-04    rms(broyden)= 0.58964E-04
  rms(prec ) = 0.13221E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5755
  2.5059  2.1281  1.8290  0.9194  0.9194  1.1514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705647
  -Hartree energ DENC   =      -382.04235061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01291605
  PAW double counting   =       616.99662260     -618.62352087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95689732
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34292601 eV

  energy without entropy =      -19.34292601  energy(sigma->0) =      -19.34292601


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




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


    POTLOK:  cpu time      0.1168: real time      0.1170
    SETDIJ:  cpu time      0.0994: real time      0.0995
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1899
    MIXING:  cpu time      0.1770: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      0.6099: real time      0.6104

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4855240E-05  (-0.3108036E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280989 magnetization 

 Broyden mixing:
  rms(total) = 0.66090E-04    rms(broyden)= 0.66083E-04
  rms(prec ) = 0.10745E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6510
  2.9726  2.3906  1.5792  1.5792  1.0066  1.0066  1.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705647
  -Hartree energ DENC   =      -382.04115618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01284776
  PAW double counting   =       616.98618933     -618.61307290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95804301
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34293086 eV

  energy without entropy =      -19.34293086  energy(sigma->0) =      -19.34293086


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




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


    POTLOK:  cpu time      0.1176: real time      0.1178
    SETDIJ:  cpu time      0.0994: real time      0.0994
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1893: real time      0.1895
    MIXING:  cpu time      0.1785: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time      0.6117: real time      0.6123

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4584648E-05  (-0.3833467E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280936 magnetization 

 Broyden mixing:
  rms(total) = 0.28487E-04    rms(broyden)= 0.28480E-04
  rms(prec ) = 0.53160E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8786
  4.3259  2.3761  2.3761  1.7809  0.9906  0.9906  1.0944  1.0944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705647
  -Hartree energ DENC   =      -382.04230013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01290349
  PAW double counting   =       616.98630403     -618.61320131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95694566
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34293545 eV

  energy without entropy =      -19.34293545  energy(sigma->0) =      -19.34293545


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




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


    POTLOK:  cpu time      0.1169: real time      0.1170
    SETDIJ:  cpu time      0.0994: real time      0.0994
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1902: real time      0.1904
    MIXING:  cpu time      0.1810: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time      0.6144: real time      0.6150

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2841043E-05  (-0.2539548E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280934 magnetization 

 Broyden mixing:
  rms(total) = 0.20570E-04    rms(broyden)= 0.20569E-04
  rms(prec ) = 0.30756E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9566
  5.2262  2.7610  2.3462  1.7842  1.4492  0.9568  0.9568  1.0646  1.0646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705647
  -Hartree energ DENC   =      -382.04246667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01290830
  PAW double counting   =       616.98114263     -618.60803907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95678762
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34293829 eV

  energy without entropy =      -19.34293829  energy(sigma->0) =      -19.34293829


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




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


    POTLOK:  cpu time      0.1178: real time      0.1179
    SETDIJ:  cpu time      0.0994: real time      0.0994
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2441: real time      0.2443

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9058098E-06  (-0.4740127E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280934 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705647
  -Hartree energ DENC   =      -382.04235057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01289820
  PAW double counting   =       616.97988960     -618.60678313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95689744
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34293920 eV

  energy without entropy =      -19.34293920  energy(sigma->0) =      -19.34293920


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2539       2 -43.3383       3 -43.2710       4 -72.5332
 
 
 
 E-fermi :  -5.0276     XC(G=0):  -0.4091     alpha+bet : -0.0982

 val. band max:       -5.3202703756   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6639885573   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6562818184
 Fermi energy:        -5.0276175648

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6878      2.00000
      2     -11.7736      2.00000
      3     -11.6968      2.00000
      4      -5.3203      2.00000
      5      -0.6640      0.00000
      6       0.3957      0.00000
      7       0.6160      0.00000
      8       0.6216      0.00000


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


 soft charge-density along one line, spin component            1
         0         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  -4.073   0.014  -0.000   0.000
 -4.073  -6.941   0.028  -0.000   0.000
  0.014   0.028  -0.301  -0.000   0.000
 -0.000  -0.000  -0.000  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.648  -0.684  -0.618   0.001  -0.000
 -0.684   0.150   0.115  -0.000  -0.000
 -0.618   0.115   0.105  -0.000   0.000
  0.001  -0.000  -0.000   0.035  -0.000
 -0.000  -0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2511: real time      0.2513
    FORLOC:  cpu time      0.0276: real time      0.0276
    FORNL :  cpu time      0.0220: real time      0.0220
    STRESS:  cpu time      0.2253: real time      0.2255
    FORCOR:  cpu time      0.0897: real time      0.0897
    FORHAR:  cpu time      0.0247: real time      0.0247
    MIXING:  cpu time      0.1825: real time      0.1825
    OFIELD:  cpu time      0.0000: 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      85.27033    83.39193   -36.52524     0.27127    -0.00061    -0.00186
  Hartree   135.21730   134.89313   111.93212     0.14523    -0.00029    -0.00019
  E(xc)     -30.85434   -30.86298   -31.31855     0.00350    -0.00001    -0.00000
  Local    -283.99440  -282.28344  -173.24096    -0.45903     0.00090     0.00141
  n-local   -23.27445   -23.25164   -25.51296     0.01925    -0.00000     0.00009
  augment     1.17944     1.18699     2.11942    -0.00020    -0.00001     0.00001
  Kinetic   116.47729   116.87330   152.37019    -0.16979     0.00031     0.00021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15478     0.08088    -0.04239    -0.18977     0.00029    -0.00034
  in kB       0.14351     0.07499    -0.03930    -0.17595     0.00027    -0.00032
  external pressure =        0.06 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
 -----------------------------------------------------------------------------------------------
   0.210E-01 -.719E+02 0.844E-01   -.541E-01 0.795E+02 -.954E-01   -.804E-02 -.760E+01 0.863E-02   -.175E-04 0.232E-04 0.110E-06
   -.632E+02 0.354E+02 0.854E-01   0.702E+02 -.395E+02 -.972E-01   -.679E+01 0.379E+01 0.889E-02   -.244E-05 0.336E-05 -.280E-06
   0.622E+02 0.360E+02 0.840E-01   -.688E+02 -.398E+02 -.951E-01   0.658E+01 0.379E+01 0.853E-02   -.243E-04 0.824E-05 -.219E-06
   0.105E+01 0.365E+00 -.163E+00   -.139E+01 -.308E+00 0.288E+00   0.839E-01 0.169E+00 -.117E+00   -.728E-05 0.301E-04 -.143E-05
 -----------------------------------------------------------------------------------------------
   0.136E+00 -.148E+00 0.909E-01   -.888E-15 0.199E-13 -.555E-16   -.136E+00 0.148E+00 -.906E-01   -.515E-04 0.649E-04 -.182E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76861      5.98966        -0.041197      0.008945     -0.002459
      6.86919      5.27824      5.98967         0.264696     -0.226345     -0.002995
      5.13081      5.26324      5.98967         0.038339     -0.008390     -0.002620
      6.00000      5.76518      5.99100        -0.261838      0.225789      0.008073
 -----------------------------------------------------------------------------------
    total drift:                                0.000059     -0.000400      0.000356


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34293920 eV

  energy  without entropy=      -19.34293920  energy(sigma->0) =      -19.34293920
 d Force = 0.2365226E-02[-0.737E-02, 0.121E-01]  d Energy = 0.2570560E-02-0.205E-03
 d Force =-0.1615527E+01[-0.165E+01,-0.159E+01]  d Ewald  =-0.1615258E+01-0.269E-03
 


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


    POTLOK:  cpu time      0.2665: real time      0.2667


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999991849421       6.768607808899617       5.989663507521584
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.869194302065239       5.278239950046824       5.989665938375566
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.130805552231408       5.263239875081894       5.989665947549071
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000153854018       5.765181365971586       5.991004606553815
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
      -0.041197480837827       0.008944824415144      -0.002458801302802
       0.264696056396447      -0.226344548286178      -0.002995162270834
       0.038339115723114      -0.008389667313454      -0.002619533503398
      -0.261837691281734       0.225789391184489       0.008073497077035
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)
      0.15478     -0.18977     -0.00034
     -0.18977      0.08088      0.00029
     -0.00034      0.00029     -0.04239
  FORCES: max atom, RMS     0.348288    0.247103
  FORCE total and by dimension    0.494207    0.264696
  Stress total and by dimension    0.322982    0.189766


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.4061: real time      0.4064
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0115: real time      0.0115
     LOOP+:  cpu time      8.0883: real time      8.0977


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




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


    POTLOK:  cpu time      0.1179: real time      0.1181
    SETDIJ:  cpu time      0.0993: real time      0.0994
     EDDAV:  cpu time      0.0205: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1862: real time      0.1864
    MIXING:  cpu time      0.1672: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      0.5913: real time      0.5918

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1580340E-02  (-0.1541493E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3264969 magnetization 

 Broyden mixing:
  rms(total) = 0.14805E-01    rms(broyden)= 0.14791E-01
  rms(prec ) = 0.16173E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.72142764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99652744
  PAW double counting   =       616.98390466     -618.61079871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.66195559
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34451863 eV

  energy without entropy =      -19.34451863  energy(sigma->0) =      -19.34451863


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




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


    POTLOK:  cpu time      0.1188: real time      0.1190
    SETDIJ:  cpu time      0.0995: real time      0.0995
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1858: real time      0.1861
    MIXING:  cpu time      0.1686: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      0.6065: real time      0.6070

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4024124E-04  (-0.1862084E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3270279 magnetization 

 Broyden mixing:
  rms(total) = 0.81976E-02    rms(broyden)= 0.81952E-02
  rms(prec ) = 0.90174E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5280
  1.5280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.59887872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98956162
  PAW double counting   =       615.24984903     -616.87468489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77963712
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34455887 eV

  energy without entropy =      -19.34455887  energy(sigma->0) =      -19.34455887


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




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


    POTLOK:  cpu time      0.1173: real time      0.1174
    SETDIJ:  cpu time      0.0995: real time      0.0995
     EDDAV:  cpu time      0.0334: real time      0.0339
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1895: real time      0.1897
    MIXING:  cpu time      0.1696: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      0.6093: real time      0.6103

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2511268E-05  (-0.1546000E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272454 magnetization 

 Broyden mixing:
  rms(total) = 0.31338E-02    rms(broyden)= 0.31333E-02
  rms(prec ) = 0.35075E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6090
  1.0107  2.2073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.54400262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98630831
  PAW double counting   =       614.32825967     -615.95229184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83206110
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34455636 eV

  energy without entropy =      -19.34455636  energy(sigma->0) =      -19.34455636


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




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


    POTLOK:  cpu time      0.1178: real time      0.1179
    SETDIJ:  cpu time      0.0993: real time      0.0996
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1897: real time      0.1898
    MIXING:  cpu time      0.1706: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      0.6043: real time      0.6051

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3207326E-05  (-0.2702696E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271620 magnetization 

 Broyden mixing:
  rms(total) = 0.78849E-03    rms(broyden)= 0.78841E-03
  rms(prec ) = 0.10235E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4968
  2.4483  1.0210  1.0210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.56078957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98711051
  PAW double counting   =       613.89203323     -615.51611931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81602565
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34455957 eV

  energy without entropy =      -19.34455957  energy(sigma->0) =      -19.34455957


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




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


    POTLOK:  cpu time      0.1192: real time      0.1194
    SETDIJ:  cpu time      0.0991: real time      0.0992
     EDDAV:  cpu time      0.0268: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1888
    MIXING:  cpu time      0.1720: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time      0.6059: real time      0.6064

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3520131E-05  (-0.1127025E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271692 magnetization 

 Broyden mixing:
  rms(total) = 0.32980E-03    rms(broyden)= 0.32979E-03
  rms(prec ) = 0.54007E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6517
  2.5698  1.9776  0.9535  1.1059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55923478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98700646
  PAW double counting   =       613.76676294     -615.39079079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81753813
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456309 eV

  energy without entropy =      -19.34456309  energy(sigma->0) =      -19.34456309


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




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


    POTLOK:  cpu time      0.1175: real time      0.1176
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0268: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1953: real time      0.1955
    MIXING:  cpu time      0.1743: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      0.6133: real time      0.6138

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1055414E-04  (-0.1568400E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271690 magnetization 

 Broyden mixing:
  rms(total) = 0.10646E-03    rms(broyden)= 0.10645E-03
  rms(prec ) = 0.26184E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6485
  2.7082  2.1690  1.0164  1.0164  1.3325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55977065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98705261
  PAW double counting   =       613.74828587     -615.37230534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81706734
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34457364 eV

  energy without entropy =      -19.34457364  energy(sigma->0) =      -19.34457364


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




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


    POTLOK:  cpu time      0.1190: real time      0.1192
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1982: real time      0.1986
    MIXING:  cpu time      0.1765: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      0.6271: real time      0.6279

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1028732E-04  (-0.8410592E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271648 magnetization 

 Broyden mixing:
  rms(total) = 0.83481E-04    rms(broyden)= 0.83476E-04
  rms(prec ) = 0.17941E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6302
  2.6887  1.9761  1.9761  0.9871  0.9871  1.1660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.56067225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98709889
  PAW double counting   =       613.74609294     -615.37011983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81621489
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34458393 eV

  energy without entropy =      -19.34458393  energy(sigma->0) =      -19.34458393


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




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


    POTLOK:  cpu time      0.1196: real time      0.1198
    SETDIJ:  cpu time      0.0993: real time      0.0994
     EDDAV:  cpu time      0.0342: real time      0.0343
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1946: real time      0.1948
    MIXING:  cpu time      0.1764: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      0.6242: real time      0.6248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1062713E-04  (-0.8550586E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271659 magnetization 

 Broyden mixing:
  rms(total) = 0.37596E-04    rms(broyden)= 0.37593E-04
  rms(prec ) = 0.10258E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8700
  4.0553  2.5480  1.7511  1.7511  1.0015  1.0015  0.9816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.56019473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98706643
  PAW double counting   =       613.74874065     -615.37276516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81667296
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34459456 eV

  energy without entropy =      -19.34459456  energy(sigma->0) =      -19.34459456


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




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


    POTLOK:  cpu time      0.1180: real time      0.1182
    SETDIJ:  cpu time      0.0991: real time      0.0991
     EDDAV:  cpu time      0.0340: real time      0.0340
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1990: real time      0.1992
    MIXING:  cpu time      0.1790: real time      0.1792
    --------------------------------------------
      LOOP:  cpu time      0.6292: real time      0.6298

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6703488E-05  (-0.5879122E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271668 magnetization 

 Broyden mixing:
  rms(total) = 0.25176E-04    rms(broyden)= 0.25174E-04
  rms(prec ) = 0.60810E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0245
  5.0530  2.6228  2.2025  1.6515  1.6515  0.9904  0.9904  1.0340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55988312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98704826
  PAW double counting   =       613.75110029     -615.37512373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81697417
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460126 eV

  energy without entropy =      -19.34460126  energy(sigma->0) =      -19.34460126


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




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


    POTLOK:  cpu time      0.1210: real time      0.1212
    SETDIJ:  cpu time      0.0987: real time      0.0987
     EDDAV:  cpu time      0.0341: real time      0.0341
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2080: real time      0.2081
    MIXING:  cpu time      0.1812: real time      0.1816
    --------------------------------------------
      LOOP:  cpu time      0.6430: real time      0.6438

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5346444E-05  (-0.4984370E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271659 magnetization 

 Broyden mixing:
  rms(total) = 0.11432E-04    rms(broyden)= 0.11430E-04
  rms(prec ) = 0.28210E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1507
  6.1602  3.1378  2.4899  1.7541  1.7541  0.9907  0.9907  1.0395  1.0395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55980894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98704206
  PAW double counting   =       613.75125757     -615.37528331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81704519
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460661 eV

  energy without entropy =      -19.34460661  energy(sigma->0) =      -19.34460661


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




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


    POTLOK:  cpu time      0.1193: real time      0.1194
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0338: real time      0.0338
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2090: real time      0.2092
    MIXING:  cpu time      0.1851: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time      0.6464: real time      0.6470

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1451352E-05  (-0.7869607E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271664 magnetization 

 Broyden mixing:
  rms(total) = 0.78684E-05    rms(broyden)= 0.78679E-05
  rms(prec ) = 0.17969E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3303
  7.3047  3.6851  2.6059  2.3183  1.7111  1.7111  1.0079  1.0079  0.9938  0.9568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55960261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98703146
  PAW double counting   =       613.75088889     -615.37491304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81724397
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460806 eV

  energy without entropy =      -19.34460806  energy(sigma->0) =      -19.34460806


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




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


    POTLOK:  cpu time      0.1190: real time      0.1191
    SETDIJ:  cpu time      0.0985: real time      0.0987
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1958: real time      0.1960
    MIXING:  cpu time      0.1859: real time      0.1860
    --------------------------------------------
      LOOP:  cpu time      0.6267: real time      0.6273

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1009646E-05  (-0.5050113E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271664 magnetization 

 Broyden mixing:
  rms(total) = 0.39944E-05    rms(broyden)= 0.39943E-05
  rms(prec ) = 0.85854E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3642
  8.0268  4.1020  2.7808  2.4304  1.7721  1.7721  1.1241  1.0114  1.0114  1.0244
  0.9510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55959019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98703213
  PAW double counting   =       613.75024214     -615.37426586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81725850
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460907 eV

  energy without entropy =      -19.34460907  energy(sigma->0) =      -19.34460907


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1185: real time      0.1186
    SETDIJ:  cpu time      0.0986: real time      0.0986
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2442: real time      0.2444

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3041267E-06  (-0.7391243E-09)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271664 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55960667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98703288
  PAW double counting   =       613.75029559     -615.37431967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81724272
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460937 eV

  energy without entropy =      -19.34460937  energy(sigma->0) =      -19.34460937


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2643       2 -43.2604       3 -43.2613       4 -72.5352
 
 
 
 E-fermi :  -5.0211     XC(G=0):  -0.4049     alpha+bet : -0.0982

 val. band max:       -5.3159315027   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6693813659   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6465501368
 Fermi energy:        -5.0210989702

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6622      2.00000
      2     -11.7165      2.00000
      3     -11.7140      2.00000
      4      -5.3159      2.00000
      5      -0.6694      0.00000
      6       0.4037      0.00000
      7       0.6148      0.00000
      8       0.6212      0.00000


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


 soft charge-density along one line, spin component            1
         0         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  -4.073   0.014  -0.000   0.000
 -4.073  -6.942   0.028  -0.000   0.000
  0.014   0.028  -0.301  -0.000   0.000
 -0.000  -0.000  -0.000  -0.330   0.000
  0.000   0.000   0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.646  -0.683  -0.618   0.001  -0.000
 -0.683   0.150   0.115  -0.000  -0.000
 -0.618   0.115   0.105  -0.000  -0.000
  0.001  -0.000  -0.000   0.035  -0.000
 -0.000  -0.000  -0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2708: real time      0.2710
    FORLOC:  cpu time      0.0276: real time      0.0279
    FORNL :  cpu time      0.0221: real time      0.0221
    STRESS:  cpu time      0.2406: real time      0.2407
    FORCOR:  cpu time      0.0901: real time      0.0902
    FORHAR:  cpu time      0.0246: real time      0.0247
    MIXING:  cpu time      0.1877: real time      0.1878
    OFIELD:  cpu time      0.0000: 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      83.99687    84.05089   -36.51181     0.00892    -0.59496     1.02986
  Hartree   134.89932   134.90177   111.75845     0.00076    -0.11300     0.19560
  E(xc)     -30.83081   -30.83071   -31.29141     0.00002    -0.00230     0.00397
  Local    -282.77127  -282.80595  -173.01875    -0.00625     0.53904    -0.93304
  n-local   -23.18334   -23.18561   -25.46095    -0.00015    -0.01135     0.01965
  augment     1.18305     1.18261     2.11645    -0.00006     0.00463    -0.00804
  Kinetic   116.50445   116.49966   152.23220    -0.00137     0.17804    -0.30822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06812    -0.05375    -0.04222     0.00188     0.00010    -0.00022
  in kB      -0.06316    -0.04983    -0.03915     0.00174     0.00009    -0.00020
  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
 -----------------------------------------------------------------------------------------------
   -.253E-03 -.719E+02 0.128E+00   0.254E-03 0.795E+02 -.136E+00   -.481E-04 -.760E+01 0.146E-01   -.304E-05 -.155E-05 0.250E-05
   -.622E+02 0.359E+02 -.946E+00   0.688E+02 -.397E+02 0.105E+01   -.657E+01 0.380E+01 -.990E-01   -.453E-05 0.150E-05 -.357E-06
   0.622E+02 0.359E+02 0.128E+00   -.688E+02 -.397E+02 -.136E+00   0.658E+01 0.380E+01 0.145E-01   0.375E-05 0.476E-05 0.261E-05
   -.107E-01 0.185E-01 0.440E+00   0.170E-01 -.323E-01 -.780E+00   -.239E-02 -.317E-02 0.319E+00   -.425E-04 -.177E-04 0.953E-05
 -----------------------------------------------------------------------------------------------
   0.416E-04 0.101E-01 -.249E+00   0.576E-14 -.469E-14 -.222E-15   0.532E-05 -.104E-01 0.249E+00   -.463E-04 -.130E-04 0.143E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76861      5.98966        -0.000050     -0.001717      0.006854
      6.86919      5.26324      6.00467        -0.016744      0.010351      0.006578
      5.13081      5.26324      5.98967         0.012900      0.008184      0.006846
      6.00000      5.76518      5.99100         0.003894     -0.016818     -0.020277
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000404      0.000291


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34460937 eV

  energy  without entropy=      -19.34460937  energy(sigma->0) =      -19.34460937
 d Force = 0.1646822E-02[-0.566E-04, 0.335E-02]  d Energy = 0.1670175E-02-0.234E-04
 d Force = 0.6009259E+00[ 0.612E+00, 0.590E+00]  d Ewald  = 0.6010729E+00-0.147E-03
 


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


    POTLOK:  cpu time      0.2694: real time      0.2696


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999991849421       6.768607808899617       5.989663507521584
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.869194302065239       5.263239950046824       6.004665938375566
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.130805552231408       5.263239875081894       5.989665947549071
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000153854018       5.765181365971586       5.991004606553815
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
      -0.000050379114787      -0.001716798568549       0.006853596227020
      -0.016743660728439       0.010350722897866       0.006577605585715
       0.012900194092181       0.008183810248526       0.006845792785347
       0.003893845751045      -0.016817734577844      -0.020276994598081
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)
     -0.06812      0.00188     -0.00022
      0.00188     -0.05375      0.00010
     -0.00022      0.00010     -0.04222
  FORCES: max atom, RMS     0.026630    0.019171
  FORCE total and by dimension    0.038342    0.020277
  Stress total and by dimension    0.096532    0.068118


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4118: real time      0.4122
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.0116: real time      0.0116
     LOOP+:  cpu time      9.3882: real time      9.3995


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




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


    POTLOK:  cpu time      0.1197: real time      0.1199
    SETDIJ:  cpu time      0.0992: real time      0.0993
     EDDAV:  cpu time      0.0206: real time      0.0206
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1956: real time      0.1958
    MIXING:  cpu time      0.1680: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      0.6032: real time      0.6040

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3984111E-02  (-0.1633774E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3297656 magnetization 

 Broyden mixing:
  rms(total) = 0.18624E-01    rms(broyden)= 0.18613E-01
  rms(prec ) = 0.20557E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.58567389
  -Hartree energ DENC   =      -382.11680092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01569404
  PAW double counting   =       613.75047425     -615.37449833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.33441554
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34062496 eV

  energy without entropy =      -19.34062496  energy(sigma->0) =      -19.34062496


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




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


    POTLOK:  cpu time      0.1175: real time      0.1177
    SETDIJ:  cpu time      0.0988: real time      0.0989
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1909: real time      0.1910
    MIXING:  cpu time      0.1685: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      0.6094: real time      0.6099

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5600473E-04  (-0.3576230E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3291284 magnetization 

 Broyden mixing:
  rms(total) = 0.10307E-01    rms(broyden)= 0.10303E-01
  rms(prec ) = 0.11364E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3667
  1.3667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.58567389
  -Hartree energ DENC   =      -382.32116066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02752395
  PAW double counting   =       616.64161601     -618.26899685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.13847296
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34056895 eV

  energy without entropy =      -19.34056895  energy(sigma->0) =      -19.34056895


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




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


    POTLOK:  cpu time      0.1198: real time      0.1200
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1912: real time      0.1914
    MIXING:  cpu time      0.1696: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      0.6136: real time      0.6142

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5330364E-04  (-0.4176061E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3286715 magnetization 

 Broyden mixing:
  rms(total) = 0.42668E-02    rms(broyden)= 0.42656E-02
  rms(prec ) = 0.47075E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4573
  1.0053  1.9093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.58567389
  -Hartree energ DENC   =      -382.42821215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03360853
  PAW double counting   =       618.24652575     -619.87551710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.03584224
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34051565 eV

  energy without entropy =      -19.34051565  energy(sigma->0) =      -19.34051565


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




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


    POTLOK:  cpu time      0.1180: real time      0.1181
    SETDIJ:  cpu time      0.0994: real time      0.0995
     EDDAV:  cpu time      0.0205: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1908: real time      0.1909
    MIXING:  cpu time      0.1708: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      0.5996: real time      0.6000

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8875255E-06  (-0.4454115E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3287946 magnetization 

 Broyden mixing:
  rms(total) = 0.15197E-02    rms(broyden)= 0.15197E-02
  rms(prec ) = 0.17384E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4774
  2.3957  1.0182  1.0182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.58567389
  -Hartree energ DENC   =      -382.40216108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03229260
  PAW double counting   =       618.93339553     -620.56231621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.06064717
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34051476 eV

  energy without entropy =      -19.34051476  energy(sigma->0) =      -19.34051476


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




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


    POTLOK:  cpu time      0.1196: real time      0.1200
    SETDIJ:  cpu time      0.0993: real time      0.0994
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1862: real time      0.1863
    MIXING:  cpu time      0.1724: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      0.6044: real time      0.6051

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5742107E-05  (-0.4480904E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3287897 magnetization 

 Broyden mixing:
  rms(total) = 0.36669E-03    rms(broyden)= 0.36668E-03
  rms(prec ) = 0.56311E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5716
  2.4416  1.7540  0.9520  1.1389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.58567389
  -Hartree energ DENC   =      -382.40400839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03243300
  PAW double counting   =       619.35485848     -620.98393389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.05879127
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34052050 eV

  energy without entropy =      -19.34052050  energy(sigma->0) =      -19.34052050


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




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


    POTLOK:  cpu time      0.1179: real time      0.1180
    SETDIJ:  cpu time      0.0994: real time      0.0994
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1908: real time      0.1910
    MIXING:  cpu time      0.1737: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6086: real time      0.6091

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9808701E-05  (-0.1309593E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3287877 magnetization 

 Broyden mixing:
  rms(total) = 0.14719E-03    rms(broyden)= 0.14716E-03
  rms(prec ) = 0.29953E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6311
  2.7294  2.2230  0.9882  0.9882  1.2267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.58567389
  -Hartree energ DENC   =      -382.40342438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03235494
  PAW double counting   =       619.40356951     -621.03265940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.05929254
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34053031 eV

  energy without entropy =      -19.34053031  energy(sigma->0) =      -19.34053031


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




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


    POTLOK:  cpu time      0.1176: real time      0.1178
    SETDIJ:  cpu time      0.0993: real time      0.0994
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1916: real time      0.1917
    MIXING:  cpu time      0.1754: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      0.6176: real time      0.6181

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1075932E-04  (-0.1027747E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3287927 magnetization 

 Broyden mixing:
  rms(total) = 0.87056E-04    rms(broyden)= 0.87049E-04
  rms(prec ) = 0.18238E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6387
  2.7598  2.1607  1.8761  0.9453  0.9453  1.1452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.58567389
  -Hartree energ DENC   =      -382.40166217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03223817
  PAW double counting   =       619.42029189     -621.04937042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.06096010
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34054107 eV

  energy without entropy =      -19.34054107  energy(sigma->0) =      -19.34054107


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




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


    POTLOK:  cpu time      0.1176: real time      0.1178
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1865: real time      0.1869
    MIXING:  cpu time      0.1768: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time      0.6139: real time      0.6146

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1015775E-04  (-0.8190673E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3287961 magnetization 

 Broyden mixing:
  rms(total) = 0.63656E-04    rms(broyden)= 0.63650E-04
  rms(prec ) = 0.11906E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7743
  3.4917  2.4704  1.7196  1.7196  0.9935  0.9935  1.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.58567389
  -Hartree energ DENC   =      -382.40091484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03219810
  PAW double counting   =       619.40368506     -621.03275026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.06169084
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34055123 eV

  energy without entropy =      -19.34055123  energy(sigma->0) =      -19.34055123


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1174: real time      0.1175
    SETDIJ:  cpu time      0.0995: real time      0.0996
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1902: real time      0.1903
    MIXING:  cpu time      0.1787: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time      0.6196: real time      0.6201

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7419944E-05  (-0.6510299E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3287915 magnetization 

 Broyden mixing:
  rms(total) = 0.24807E-04    rms(broyden)= 0.24800E-04
  rms(prec ) = 0.61082E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9190
  4.7935  2.6010  2.1405  1.6939  0.9802  0.9802  1.0812  1.0812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.58567389
  -Hartree energ DENC   =      -382.40182013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03224121
  PAW double counting   =       619.39844035     -621.02751481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.06082683
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34055865 eV

  energy without entropy =      -19.34055865  energy(sigma->0) =      -19.34055865


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1198: real time      0.1199
    SETDIJ:  cpu time      0.0995: real time      0.0996
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1917: real time      0.1919
    MIXING:  cpu time      0.1806: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      0.6254: real time      0.6259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4229864E-05  (-0.2963038E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3287919 magnetization 

 Broyden mixing:
  rms(total) = 0.18833E-04    rms(broyden)= 0.18833E-04
  rms(prec ) = 0.37788E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1015
  6.0334  2.9789  2.4611  1.7321  1.7321  1.0200  1.0200  0.9680  0.9680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.58567389
  -Hartree energ DENC   =      -382.40175829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03223514
  PAW double counting   =       619.39673184     -621.02580488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.06088824
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34056288 eV

  energy without entropy =      -19.34056288  energy(sigma->0) =      -19.34056288


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1176: real time      0.1178
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1906: real time      0.1907
    MIXING:  cpu time      0.1830: real time      0.1834
    --------------------------------------------
      LOOP:  cpu time      0.6243: real time      0.6250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2496898E-05  (-0.1735556E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3287920 magnetization 

 Broyden mixing:
  rms(total) = 0.11691E-04    rms(broyden)= 0.11691E-04
  rms(prec ) = 0.20403E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3179
  7.4793  3.6382  2.6015  2.3153  1.9078  1.2176  0.9735  0.9735  1.0360  1.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.58567389
  -Hartree energ DENC   =      -382.40171881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03222867
  PAW double counting   =       619.39955855     -621.02863180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.06092353
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34056537 eV

  energy without entropy =      -19.34056537  energy(sigma->0) =      -19.34056537


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1177: real time      0.1178
    SETDIJ:  cpu time      0.0992: real time      0.0993
     EDDAV:  cpu time      0.0268: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2438: real time      0.2440

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9940128E-06  (-0.4981707E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3287920 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.58567389
  -Hartree energ DENC   =      -382.40165098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03222234
  PAW double counting   =       619.40125885     -621.03033209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.06098605
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34056637 eV

  energy without entropy =      -19.34056637  energy(sigma->0) =      -19.34056637


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2693       2 -43.2548       3 -43.3982       4 -72.5319
 
 
 
 E-fermi :  -5.0315     XC(G=0):  -0.4069     alpha+bet : -0.0982

 val. band max:       -5.3234852973   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6607573757   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6627279216
 Fermi energy:        -5.0314613904

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7069      2.00000
      2     -11.7870      2.00000
      3     -11.7131      2.00000
      4      -5.3235      2.00000
      5      -0.6608      0.00000
      6       0.4030      0.00000
      7       0.6159      0.00000
      8       0.6233      0.00000


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


 soft charge-density along one line, spin component            1
         0         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   0.014  -0.000   0.000
 -4.074  -6.942   0.028  -0.000   0.000
  0.014   0.028  -0.301  -0.000   0.000
 -0.000  -0.000  -0.000  -0.330  -0.000
  0.000   0.000   0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.646  -0.683  -0.618   0.001  -0.000
 -0.683   0.149   0.115  -0.000  -0.000
 -0.618   0.115   0.105  -0.000   0.000
  0.001  -0.000  -0.000   0.035  -0.000
 -0.000  -0.000   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.2556: real time      0.2558
    FORLOC:  cpu time      0.0277: real time      0.0277
    FORNL :  cpu time      0.0220: real time      0.0221
    STRESS:  cpu time      0.2254: real time      0.2255
    FORCOR:  cpu time      0.0898: real time      0.0898
    FORHAR:  cpu time      0.0247: real time      0.0247
    MIXING:  cpu time      0.1848: real time      0.1849
    OFIELD:  cpu time      0.0000: 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      84.25795    84.85220   -36.52451     0.66473     0.00168     0.00181
  Hartree   135.01806   135.32017   112.06350    -0.00491     0.00016    -0.00003
  E(xc)     -30.88310   -30.87605   -31.33879     0.00036     0.00000    -0.00000
  Local    -282.90893  -283.87692  -173.41643    -0.34658    -0.00125    -0.00093
  n-local   -23.34011   -23.30348   -25.55173    -0.03536    -0.00009    -0.00010
  augment     1.18374     1.18316     2.12162    -0.00397    -0.00003    -0.00002
  Kinetic   116.97685   116.63616   152.47024    -0.00676    -0.00015    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.43806     0.06884    -0.04250     0.26752     0.00033     0.00073
  in kB       0.40617     0.06383    -0.03941     0.24804     0.00031     0.00067
  external pressure =        0.14 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
 -----------------------------------------------------------------------------------------------
   0.609E-02 -.719E+02 0.843E-01   -.102E-01 0.795E+02 -.954E-01   -.375E-02 -.760E+01 0.859E-02   -.233E-05 -.145E-06 -.460E-05
   -.623E+02 0.360E+02 0.841E-01   0.689E+02 -.397E+02 -.951E-01   -.657E+01 0.380E+01 0.857E-02   0.356E-07 -.138E-05 0.282E-05
   0.628E+02 0.369E+02 0.865E-01   -.702E+02 -.412E+02 -.989E-01   0.682E+01 0.402E+01 0.915E-02   -.200E-04 -.851E-05 -.368E-05
   -.874E+00 -.105E+01 -.164E+00   0.135E+01 0.140E+01 0.289E+00   0.767E-01 -.897E-01 -.117E+00   0.410E-04 0.717E-04 -.264E-05
 -----------------------------------------------------------------------------------------------
   -.320E+00 -.130E+00 0.907E-01   -.249E-13 0.333E-14 0.000E+00   0.320E+00 0.129E+00 -.903E-01   0.187E-04 0.617E-04 -.810E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76861      5.98966        -0.007906     -0.011657     -0.002574
      6.86919      5.26324      5.98967         0.006793      0.033473     -0.002473
      5.14581      5.26324      5.98967        -0.554660     -0.278645     -0.003338
      6.00000      5.76518      5.99100         0.555773      0.256830      0.008385
 -----------------------------------------------------------------------------------
    total drift:                               -0.000025     -0.000483      0.000391


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34056637 eV

  energy  without entropy=      -19.34056637  energy(sigma->0) =      -19.34056637
 d Force =-0.4093981E-02[-0.828E-02, 0.948E-04]  d Energy =-0.4043002E-02-0.510E-04
 d Force =-0.1049726E+01[-0.105E+01,-0.105E+01]  d Ewald  =-0.1049690E+01-0.353E-04
 


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


    POTLOK:  cpu time      0.2672: real time      0.2674


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999991849421       6.768607808899617       5.989663507521584
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.869194302065239       5.263239950046824       5.989665938375566
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.145805552231407       5.263239875081894       5.989665947549071
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000153854018       5.765181365971586       5.991004606553815
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
      -0.007905613925257      -0.011657364269794      -0.002573831152345
       0.006793074091535       0.033473164136862      -0.002473334021633
      -0.554659996645327      -0.278645425998939      -0.003338169284390
       0.555772536479049       0.256829626131871       0.008385334458368
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)
      0.43806      0.26752      0.00073
      0.26752      0.06884      0.00033
      0.00073      0.00033     -0.04250
  FORCES: max atom, RMS     0.620727    0.436347
  FORCE total and by dimension    0.872694    0.555773
  Stress total and by dimension    0.584449    0.438062


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4099: real time      0.4104
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0114: real time      0.0114
     LOOP+:  cpu time      8.6625: real time      8.6718


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




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


    POTLOK:  cpu time      0.1182: real time      0.1183
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0205: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1902: real time      0.1904
    MIXING:  cpu time      0.1681: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      0.5966: real time      0.5971

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2304961E-02  (-0.1571277E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3276866 magnetization 

 Broyden mixing:
  rms(total) = 0.13572E-01    rms(broyden)= 0.13559E-01
  rms(prec ) = 0.14840E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705585
  -Hartree energ DENC   =      -382.16424949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02007662
  PAW double counting   =       619.40028923     -621.02936321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83992701
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34287034 eV

  energy without entropy =      -19.34287034  energy(sigma->0) =      -19.34287034


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




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


    POTLOK:  cpu time      0.1182: real time      0.1184
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2014: real time      0.2016
    MIXING:  cpu time      0.1696: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time      0.6159: real time      0.6165

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2714189E-04  (-0.1152325E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3279492 magnetization 

 Broyden mixing:
  rms(total) = 0.81587E-02    rms(broyden)= 0.81569E-02
  rms(prec ) = 0.89765E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8442
  1.8442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705585
  -Hartree energ DENC   =      -382.08001476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01523504
  PAW double counting   =       618.21109004     -619.83872519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.92078614
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34289748 eV

  energy without entropy =      -19.34289748  energy(sigma->0) =      -19.34289748


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




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


    POTLOK:  cpu time      0.1190: real time      0.1191
    SETDIJ:  cpu time      0.0993: real time      0.0994
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2068: real time      0.2071
    MIXING:  cpu time      0.1705: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      0.6229: real time      0.6235

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6011570E-06  (-0.2519540E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3282233 magnetization 

 Broyden mixing:
  rms(total) = 0.22085E-02    rms(broyden)= 0.22078E-02
  rms(prec ) = 0.25552E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5993
  0.9889  2.2097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705585
  -Hartree energ DENC   =      -382.01511738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01148524
  PAW double counting   =       617.27698826     -618.90367715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.98287938
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34289688 eV

  energy without entropy =      -19.34289688  energy(sigma->0) =      -19.34289688


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




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


    POTLOK:  cpu time      0.1189: real time      0.1193
    SETDIJ:  cpu time      0.0991: real time      0.0992
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1981: real time      0.1983
    MIXING:  cpu time      0.1708: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      0.6142: real time      0.6150

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2155160E-05  (-0.3515234E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3281045 magnetization 

 Broyden mixing:
  rms(total) = 0.83409E-03    rms(broyden)= 0.83399E-03
  rms(prec ) = 0.10146E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5275
  2.4837  1.0494  1.0494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705585
  -Hartree energ DENC   =      -382.04046176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01281934
  PAW double counting   =       617.13146998     -618.75839244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95863769
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34289903 eV

  energy without entropy =      -19.34289903  energy(sigma->0) =      -19.34289903


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




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


    POTLOK:  cpu time      0.1179: real time      0.1181
    SETDIJ:  cpu time      0.0989: real time      0.0989
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2083: real time      0.2087
    MIXING:  cpu time      0.1729: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6252: real time      0.6260

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4484832E-05  (-0.8028880E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3281038 magnetization 

 Broyden mixing:
  rms(total) = 0.33794E-03    rms(broyden)= 0.33793E-03
  rms(prec ) = 0.50167E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6285
  2.5431  1.8475  1.0618  1.0618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705585
  -Hartree energ DENC   =      -382.04067203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01280616
  PAW double counting   =       616.99915054     -618.62602743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95846430
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34290352 eV

  energy without entropy =      -19.34290352  energy(sigma->0) =      -19.34290352


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




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


    POTLOK:  cpu time      0.1187: real time      0.1188
    SETDIJ:  cpu time      0.0992: real time      0.0993
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2049: real time      0.2052
    MIXING:  cpu time      0.1757: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      0.6255: real time      0.6260

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8905569E-05  (-0.1827020E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280923 magnetization 

 Broyden mixing:
  rms(total) = 0.85988E-04    rms(broyden)= 0.85935E-04
  rms(prec ) = 0.20920E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5758
  2.6683  1.9402  0.9890  0.9890  1.2924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705585
  -Hartree energ DENC   =      -382.04305505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01293838
  PAW double counting   =       616.97284221     -618.59973170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95620980
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34291242 eV

  energy without entropy =      -19.34291242  energy(sigma->0) =      -19.34291242


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




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


    POTLOK:  cpu time      0.1212: real time      0.1214
    SETDIJ:  cpu time      0.0990: real time      0.0993
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2058: real time      0.2060
    MIXING:  cpu time      0.1763: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      0.6298: real time      0.6307

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8126486E-05  (-0.6014327E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280923 magnetization 

 Broyden mixing:
  rms(total) = 0.91743E-04    rms(broyden)= 0.91735E-04
  rms(prec ) = 0.15691E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7270
  3.1304  2.4906  1.8237  1.1549  0.9378  0.8245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705585
  -Hartree energ DENC   =      -382.04336319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01295115
  PAW double counting   =       616.96147282     -618.58835944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95592542
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34292055 eV

  energy without entropy =      -19.34292055  energy(sigma->0) =      -19.34292055


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1198: real time      0.1200
    SETDIJ:  cpu time      0.0987: real time      0.0988
     EDDAV:  cpu time      0.0271: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1904: real time      0.1905
    MIXING:  cpu time      0.1772: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      0.6132: real time      0.6138

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7764876E-05  (-0.5295040E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280916 magnetization 

 Broyden mixing:
  rms(total) = 0.59807E-04    rms(broyden)= 0.59806E-04
  rms(prec ) = 0.97399E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7652
  3.6014  2.5249  1.8056  1.4695  1.0042  1.0042  0.9465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705585
  -Hartree energ DENC   =      -382.04344607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01295503
  PAW double counting   =       616.97453784     -618.60143272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95584592
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34292831 eV

  energy without entropy =      -19.34292831  energy(sigma->0) =      -19.34292831


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




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


    POTLOK:  cpu time      0.1223: real time      0.1225
    SETDIJ:  cpu time      0.0991: real time      0.0991
     EDDAV:  cpu time      0.0342: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1990: real time      0.1992
    MIXING:  cpu time      0.1778: real time      0.1779
    --------------------------------------------
      LOOP:  cpu time      0.6323: real time      0.6329

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5274538E-05  (-0.2569673E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280949 magnetization 

 Broyden mixing:
  rms(total) = 0.19209E-04    rms(broyden)= 0.19204E-04
  rms(prec ) = 0.50397E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9425
  4.7338  2.6117  2.2305  1.8926  0.9490  0.9490  1.0865  1.0865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705585
  -Hartree energ DENC   =      -382.04254288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01290503
  PAW double counting   =       616.98295279     -618.60984539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95670666
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34293359 eV

  energy without entropy =      -19.34293359  energy(sigma->0) =      -19.34293359


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1188: real time      0.1190
    SETDIJ:  cpu time      0.0991: real time      0.0992
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2071: real time      0.2075
    MIXING:  cpu time      0.1829: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time      0.6350: real time      0.6358

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3825678E-05  (-0.2008762E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280947 magnetization 

 Broyden mixing:
  rms(total) = 0.26249E-04    rms(broyden)= 0.26249E-04
  rms(prec ) = 0.36003E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0722
  5.6813  3.0906  2.4960  1.7196  1.7196  1.0456  1.0456  0.9259  0.9259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705585
  -Hartree energ DENC   =      -382.04243274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01289863
  PAW double counting   =       616.98778522     -618.61468141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95681064
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34293741 eV

  energy without entropy =      -19.34293741  energy(sigma->0) =      -19.34293741


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1192: real time      0.1194
    SETDIJ:  cpu time      0.0989: real time      0.0990
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2028: real time      0.2030
    MIXING:  cpu time      0.1842: real time      0.1843
    --------------------------------------------
      LOOP:  cpu time      0.6326: real time      0.6333

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1598113E-05  (-0.5020455E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280943 magnetization 

 Broyden mixing:
  rms(total) = 0.11491E-04    rms(broyden)= 0.11490E-04
  rms(prec ) = 0.17673E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3135
  7.3023  3.7530  2.6239  2.4241  1.8359  1.2559  1.0231  1.0231  0.9469  0.9469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705585
  -Hartree energ DENC   =      -382.04247364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01290083
  PAW double counting   =       616.98497387     -618.61186931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95677429
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34293901 eV

  energy without entropy =      -19.34293901  energy(sigma->0) =      -19.34293901


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1209: real time      0.1210
    SETDIJ:  cpu time      0.0988: real time      0.0989
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2471: real time      0.2474

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8342965E-06  (-0.3150092E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3280943 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       132.13705585
  -Hartree energ DENC   =      -382.04252456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01290363
  PAW double counting   =       616.98112407     -618.60801786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.95672865
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34293985 eV

  energy without entropy =      -19.34293985  energy(sigma->0) =      -19.34293985


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2539       2 -43.2710       3 -43.3383       4 -72.5332
 
 
 
 E-fermi :  -5.0284     XC(G=0):  -0.4063     alpha+bet : -0.0982

 val. band max:       -5.3202490522   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6643505900   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6558984622
 Fermi energy:        -5.0284355521

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6878      2.00000
      2     -11.7736      2.00000
      3     -11.6968      2.00000
      4      -5.3202      2.00000
      5      -0.6644      0.00000
      6       0.4038      0.00000
      7       0.6187      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
 -2.361  -4.073   0.014  -0.000  -0.000
 -4.073  -6.941   0.028  -0.000  -0.000
  0.014   0.028  -0.301  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.330   0.000
 -0.000  -0.000  -0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.648  -0.684  -0.618   0.001   0.000
 -0.684   0.150   0.115  -0.000   0.000
 -0.618   0.115   0.105  -0.000  -0.000
  0.001  -0.000  -0.000   0.035   0.000
  0.000   0.000  -0.000   0.000   0.013


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


    CHARGE:  cpu time      0.2644: real time      0.2647
    FORLOC:  cpu time      0.0277: real time      0.0278
    FORNL :  cpu time      0.0221: real time      0.0221
    STRESS:  cpu time      0.2285: real time      0.2287
    FORCOR:  cpu time      0.0962: real time      0.0963
    FORHAR:  cpu time      0.0273: real time      0.0273
    MIXING:  cpu time      0.1853: real time      0.1857
    OFIELD:  cpu time      0.0000: 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      85.27033    83.39193   -36.52524    -0.27133    -0.00061     0.00186
  Hartree   135.21726   134.89308   111.93207    -0.14524    -0.00029     0.00019
  E(xc)     -30.85435   -30.86299   -31.31855    -0.00350    -0.00001     0.00000
  Local    -283.99437  -282.28340  -173.24093     0.45906     0.00090    -0.00141
  n-local   -23.27444   -23.25163   -25.51294    -0.01925    -0.00000    -0.00009
  augment     1.17944     1.18699     2.11941     0.00020    -0.00001    -0.00001
  Kinetic   116.47725   116.87325   152.37012     0.16980     0.00031    -0.00021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15471     0.08083    -0.04246     0.18975     0.00029     0.00034
  in kB       0.14345     0.07494    -0.03937     0.17593     0.00027     0.00032
  external pressure =        0.06 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
 -----------------------------------------------------------------------------------------------
   -.210E-01 -.719E+02 0.844E-01   0.541E-01 0.795E+02 -.954E-01   0.804E-02 -.760E+01 0.863E-02   0.115E-04 -.122E-06 -.571E-06
   -.622E+02 0.360E+02 0.840E-01   0.688E+02 -.398E+02 -.951E-01   -.658E+01 0.379E+01 0.853E-02   -.104E-04 0.518E-05 -.793E-06
   0.632E+02 0.354E+02 0.854E-01   -.702E+02 -.395E+02 -.972E-01   0.679E+01 0.379E+01 0.889E-02   0.219E-04 -.407E-05 -.507E-06
   -.105E+01 0.365E+00 -.163E+00   0.139E+01 -.308E+00 0.288E+00   -.839E-01 0.169E+00 -.117E+00   0.390E-04 -.127E-03 -.760E-05
 -----------------------------------------------------------------------------------------------
   -.136E+00 -.148E+00 0.909E-01   0.466E-14 -.883E-14 0.000E+00   0.136E+00 0.148E+00 -.906E-01   0.621E-04 -.126E-03 -.947E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76861      5.98966         0.041198      0.008946     -0.002460
      6.86919      5.26324      5.98967        -0.038312     -0.008413     -0.002621
      5.13081      5.27824      5.98967        -0.264682     -0.226344     -0.002996
      6.00000      5.76518      5.99100         0.261796      0.225811      0.008076
 -----------------------------------------------------------------------------------
    total drift:                               -0.000043     -0.000380      0.000360


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34293985 eV

  energy  without entropy=      -19.34293985  energy(sigma->0) =      -19.34293985
 d Force = 0.2357644E-02[ 0.575E-03, 0.414E-02]  d Energy = 0.2373477E-02-0.158E-04
 d Force = 0.4484969E+00[ 0.462E+00, 0.435E+00]  d Ewald  = 0.4486180E+00-0.121E-03
 


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


    POTLOK:  cpu time      0.2695: real time      0.2697


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999991849421       6.768607808899617       5.989663507521584
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.869194302065239       5.263239950046824       5.989665938375566
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.130805552231408       5.278239875081893       5.989665947549071
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000153854018       5.765181365971586       5.991004606553815
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.041197618769324       0.008945995131591      -0.002459765045926
      -0.038312041833064      -0.008412929052207      -0.002620525940243
      -0.264681724079661      -0.226343716206412      -0.002995600507069
       0.261796147143401       0.225810650127029       0.008075891493237
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)
      0.15471      0.18975      0.00034
      0.18975      0.08083      0.00029
      0.00034      0.00029     -0.04246
  FORCES: max atom, RMS     0.348277    0.247092
  FORCE total and by dimension    0.494185    0.264682
  Stress total and by dimension    0.322926    0.189747


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


      MLFF:  cpu time      0.0005: real time      0.0011
    WAVPRE:  cpu time      0.4158: real time      0.4163
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0116: real time      0.0116
     LOOP+:  cpu time      8.7994: real time      8.8103


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




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


    POTLOK:  cpu time      0.1194: real time      0.1196
    SETDIJ:  cpu time      0.0990: real time      0.0991
     EDDAV:  cpu time      0.0208: real time      0.0208
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1966: real time      0.1967
    MIXING:  cpu time      0.1676: real time      0.1678
    --------------------------------------------
      LOOP:  cpu time      0.6035: real time      0.6041

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1575764E-02  (-0.1541091E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3265204 magnetization 

 Broyden mixing:
  rms(total) = 0.14695E-01    rms(broyden)= 0.14681E-01
  rms(prec ) = 0.16046E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.72150931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99653128
  PAW double counting   =       616.98247420     -618.60936864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.66187351
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34451478 eV

  energy without entropy =      -19.34451478  energy(sigma->0) =      -19.34451478


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




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


    POTLOK:  cpu time      0.1212: real time      0.1213
    SETDIJ:  cpu time      0.0989: real time      0.0990
     EDDAV:  cpu time      0.0339: real time      0.0339
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1966: real time      0.1967
    MIXING:  cpu time      0.1688: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      0.6194: real time      0.6204

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4526804E-04  (-0.1864986E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3270154 magnetization 

 Broyden mixing:
  rms(total) = 0.82419E-02    rms(broyden)= 0.82395E-02
  rms(prec ) = 0.90712E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5383
  1.5383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.60200982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98974340
  PAW double counting   =       615.27840221     -616.90326778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.77665927
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456004 eV

  energy without entropy =      -19.34456004  energy(sigma->0) =      -19.34456004


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




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


    POTLOK:  cpu time      0.1198: real time      0.1200
    SETDIJ:  cpu time      0.0988: real time      0.0988
     EDDAV:  cpu time      0.0341: real time      0.0342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1950: real time      0.1952
    MIXING:  cpu time      0.1699: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      0.6178: real time      0.6184

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3302612E-05  (-0.1707715E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272539 magnetization 

 Broyden mixing:
  rms(total) = 0.31291E-02    rms(broyden)= 0.31285E-02
  rms(prec ) = 0.35070E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5948
  1.0039  2.1856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.54240846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98621995
  PAW double counting   =       614.33125280     -615.95526163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83359061
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34455674 eV

  energy without entropy =      -19.34455674  energy(sigma->0) =      -19.34455674


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




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


    POTLOK:  cpu time      0.1201: real time      0.1202
    SETDIJ:  cpu time      0.0986: real time      0.0987
     EDDAV:  cpu time      0.0272: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1987: real time      0.1989
    MIXING:  cpu time      0.1706: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      0.6152: real time      0.6159

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2756846E-05  (-0.2821166E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271628 magnetization 

 Broyden mixing:
  rms(total) = 0.83959E-03    rms(broyden)= 0.83951E-03
  rms(prec ) = 0.10721E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4968
  2.4509  1.0197  1.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.56073445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98710846
  PAW double counting   =       613.90848444     -615.53257124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81607793
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34455950 eV

  energy without entropy =      -19.34455950  energy(sigma->0) =      -19.34455950


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




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


    POTLOK:  cpu time      0.1211: real time      0.1214
    SETDIJ:  cpu time      0.0989: real time      0.0989
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1931: real time      0.1933
    MIXING:  cpu time      0.1726: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      0.6128: real time      0.6135

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3471552E-05  (-0.1123292E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271696 magnetization 

 Broyden mixing:
  rms(total) = 0.32969E-03    rms(broyden)= 0.32968E-03
  rms(prec ) = 0.54084E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6514
  2.5743  1.9761  0.9595  1.0956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55918033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98700148
  PAW double counting   =       613.76656415     -615.39058992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81758956
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34456297 eV

  energy without entropy =      -19.34456297  energy(sigma->0) =      -19.34456297


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




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


    POTLOK:  cpu time      0.1194: real time      0.1199
    SETDIJ:  cpu time      0.0991: real time      0.0992
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1992: real time      0.1993
    MIXING:  cpu time      0.1739: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      0.6192: real time      0.6202

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1056173E-04  (-0.1573249E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271684 magnetization 

 Broyden mixing:
  rms(total) = 0.10689E-03    rms(broyden)= 0.10687E-03
  rms(prec ) = 0.26224E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6582
  2.7297  2.1840  1.0125  1.0125  1.3522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55989319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98705834
  PAW double counting   =       613.74658854     -615.37060816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81695028
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34457353 eV

  energy without entropy =      -19.34457353  energy(sigma->0) =      -19.34457353


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




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


    POTLOK:  cpu time      0.1195: real time      0.1196
    SETDIJ:  cpu time      0.0988: real time      0.0989
     EDDAV:  cpu time      0.0341: real time      0.0341
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1902: real time      0.1905
    MIXING:  cpu time      0.1746: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      0.6173: real time      0.6179

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1087632E-04  (-0.9296166E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271647 magnetization 

 Broyden mixing:
  rms(total) = 0.85274E-04    rms(broyden)= 0.85269E-04
  rms(prec ) = 0.17641E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6336
  2.6959  2.0122  2.0122  0.9651  0.9651  1.1511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.56071655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98710053
  PAW double counting   =       613.74272889     -615.36675453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81617397
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34458441 eV

  energy without entropy =      -19.34458441  energy(sigma->0) =      -19.34458441


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1179: real time      0.1181
    SETDIJ:  cpu time      0.0989: real time      0.0990
     EDDAV:  cpu time      0.0334: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1900: real time      0.1905
    MIXING:  cpu time      0.1764: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      0.6168: real time      0.6178

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9907265E-05  (-0.7439648E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271653 magnetization 

 Broyden mixing:
  rms(total) = 0.41217E-04    rms(broyden)= 0.41215E-04
  rms(prec ) = 0.10450E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8865
  4.1106  2.5498  1.7810  1.7810  0.9916  0.9916  0.9998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.56033216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98707368
  PAW double counting   =       613.74800943     -615.37203477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81654171
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34459431 eV

  energy without entropy =      -19.34459431  energy(sigma->0) =      -19.34459431


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1174: real time      0.1176
    SETDIJ:  cpu time      0.0988: real time      0.0991
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1901: real time      0.1902
    MIXING:  cpu time      0.1782: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      0.6182: real time      0.6190

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7208456E-05  (-0.6600577E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271668 magnetization 

 Broyden mixing:
  rms(total) = 0.24156E-04    rms(broyden)= 0.24153E-04
  rms(prec ) = 0.59063E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0662
  5.2175  2.6863  2.2718  0.9812  0.9812  1.0429  1.6745  1.6745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55986267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98704666
  PAW double counting   =       613.75101035     -615.37503364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81699343
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460152 eV

  energy without entropy =      -19.34460152  energy(sigma->0) =      -19.34460152


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




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


    POTLOK:  cpu time      0.1193: real time      0.1194
    SETDIJ:  cpu time      0.0987: real time      0.0987
     EDDAV:  cpu time      0.0336: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1895
    MIXING:  cpu time      0.1799: real time      0.1800
    --------------------------------------------
      LOOP:  cpu time      0.6209: real time      0.6214

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5260088E-05  (-0.5035232E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271660 magnetization 

 Broyden mixing:
  rms(total) = 0.12711E-04    rms(broyden)= 0.12709E-04
  rms(prec ) = 0.27687E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1351
  6.1020  3.0833  2.4884  1.7813  1.7813  1.0061  1.0061  0.9839  0.9839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55977711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98704039
  PAW double counting   =       613.75200798     -615.37603383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81707542
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460678 eV

  energy without entropy =      -19.34460678  energy(sigma->0) =      -19.34460678


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1176: real time      0.1177
    SETDIJ:  cpu time      0.0987: real time      0.0987
     EDDAV:  cpu time      0.0335: real time      0.0335
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1903: real time      0.1905
    MIXING:  cpu time      0.1817: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      0.6218: real time      0.6223

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1277528E-05  (-0.5881446E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271664 magnetization 

 Broyden mixing:
  rms(total) = 0.74940E-05    rms(broyden)= 0.74936E-05
  rms(prec ) = 0.17738E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3659
  7.4305  3.8135  2.6566  2.3795  1.7133  1.7133  0.9948  0.9948  1.0086  0.9538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55961908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98703242
  PAW double counting   =       613.75107311     -615.37509750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81722823
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460806 eV

  energy without entropy =      -19.34460806  energy(sigma->0) =      -19.34460806


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1175: real time      0.1177
    SETDIJ:  cpu time      0.0988: real time      0.0988
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1899
    MIXING:  cpu time      0.1839: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time      0.6166: real time      0.6174

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1018999E-05  (-0.5493439E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271664 magnetization 

 Broyden mixing:
  rms(total) = 0.55314E-05    rms(broyden)= 0.55314E-05
  rms(prec ) = 0.93021E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3575
  7.9942  4.0407  2.7387  2.4046  1.8189  1.8189  0.9967  0.9967  0.9657  1.0335
  1.1241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55958595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98703191
  PAW double counting   =       613.74998544     -615.37400901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81726268
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460908 eV

  energy without entropy =      -19.34460908  energy(sigma->0) =      -19.34460908


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1179: real time      0.1180
    SETDIJ:  cpu time      0.0983: real time      0.0983
     EDDAV:  cpu time      0.0268: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2431: real time      0.2433

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3078530E-06  (-0.6558807E-09)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3271664 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.53598354
  -Hartree energ DENC   =      -381.55960526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98703264
  PAW double counting   =       613.75027876     -615.37430285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81724389
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34460939 eV

  energy without entropy =      -19.34460939  energy(sigma->0) =      -19.34460939


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2643       2 -43.2613       3 -43.2604       4 -72.5352
 
 
 
 E-fermi :  -5.0212     XC(G=0):  -0.4049     alpha+bet : -0.0982

 val. band max:       -5.3159313774   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6693996530   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6465317243
 Fermi energy:        -5.0211994665

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6622      2.00000
      2     -11.7165      2.00000
      3     -11.7140      2.00000
      4      -5.3159      2.00000
      5      -0.6694      0.00000
      6       0.4038      0.00000
      7       0.6149      0.00000
      8       0.6211      0.00000


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


 soft charge-density along one line, spin component            1
         0         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  -4.073   0.014  -0.000  -0.000
 -4.073  -6.942   0.028  -0.000  -0.000
  0.014   0.028  -0.301  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.330  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.646  -0.683  -0.618   0.001   0.000
 -0.683   0.150   0.115  -0.000   0.000
 -0.618   0.115   0.105  -0.000   0.000
  0.001  -0.000  -0.000   0.035   0.000
  0.000   0.000   0.000   0.000   0.013


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


    CHARGE:  cpu time      0.2549: real time      0.2550
    FORLOC:  cpu time      0.0276: real time      0.0276
    FORNL :  cpu time      0.0220: real time      0.0220
    STRESS:  cpu time      0.2256: real time      0.2257
    FORCOR:  cpu time      0.0898: real time      0.0899
    FORHAR:  cpu time      0.0246: real time      0.0246
    MIXING:  cpu time      0.1866: real time      0.1867
    OFIELD:  cpu time      0.0000: 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      83.99687    84.05089   -36.51181    -0.00898    -0.59496    -1.02987
  Hartree   134.89932   134.90177   111.75845    -0.00077    -0.11300    -0.19560
  E(xc)     -30.83081   -30.83071   -31.29141    -0.00002    -0.00230    -0.00397
  Local    -282.77127  -282.80595  -173.01875     0.00629     0.53904     0.93304
  n-local   -23.18334   -23.18561   -25.46095     0.00015    -0.01135    -0.01965
  augment     1.18305     1.18261     2.11645     0.00006     0.00463     0.00804
  Kinetic   116.50445   116.49966   152.23220     0.00137     0.17804     0.30822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06812    -0.05374    -0.04222    -0.00189     0.00010     0.00022
  in kB      -0.06316    -0.04983    -0.03914    -0.00175     0.00009     0.00020
  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
 -----------------------------------------------------------------------------------------------
   0.276E-03 -.719E+02 0.128E+00   -.278E-03 0.795E+02 -.136E+00   0.512E-04 -.760E+01 0.146E-01   0.236E-05 -.228E-05 0.310E-05
   -.622E+02 0.359E+02 0.128E+00   0.688E+02 -.397E+02 -.136E+00   -.658E+01 0.380E+01 0.145E-01   -.437E-05 0.384E-05 0.312E-05
   0.622E+02 0.359E+02 -.946E+00   -.688E+02 -.397E+02 0.105E+01   0.657E+01 0.380E+01 -.990E-01   0.436E-05 0.980E-06 0.674E-06
   0.107E-01 0.185E-01 0.440E+00   -.171E-01 -.323E-01 -.780E+00   0.238E-02 -.317E-02 0.319E+00   0.406E-04 -.167E-04 0.166E-04
 -----------------------------------------------------------------------------------------------
   -.161E-04 0.101E-01 -.249E+00   0.992E-14 0.155E-13 0.222E-15   -.311E-04 -.104E-01 0.249E+00   0.429E-04 -.141E-04 0.235E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76861      5.98966         0.000053     -0.001717      0.006854
      6.86919      5.26324      5.98967        -0.012883      0.008175      0.006846
      5.13081      5.26324      6.00467         0.016762      0.010360      0.006577
      6.00000      5.76518      5.99100        -0.003932     -0.016818     -0.020277
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000403      0.000290


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34460939 eV

  energy  without entropy=      -19.34460939  energy(sigma->0) =      -19.34460939
 d Force = 0.1646743E-02[-0.567E-04, 0.335E-02]  d Energy = 0.1669542E-02-0.228E-04
 d Force = 0.6009253E+00[ 0.612E+00, 0.590E+00]  d Ewald  = 0.6010723E+00-0.147E-03
 


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


    POTLOK:  cpu time      0.2680: real time      0.2682


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999991849421       6.768607808899617       5.989663507521584
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.869194302065239       5.263239950046824       5.989665938375566
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.130805552231408       5.263239875081894       6.004665947549070
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000153854018       5.765181365971586       5.991004606553815
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.000052942090239      -0.001716609020263       0.006853906411849
      -0.012882654014283       0.008174901448799       0.006846017323267
       0.016761811883672       0.010359721355712       0.006577312573302
      -0.003932099959629      -0.016818013784248      -0.020277236308419
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)
     -0.06812     -0.00189      0.00022
     -0.00189     -0.05374      0.00010
      0.00022      0.00010     -0.04222
  FORCES: max atom, RMS     0.026636    0.019174
  FORCE total and by dimension    0.038348    0.020277
  Stress total and by dimension    0.096532    0.068121


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4172: real time      0.4178
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0126: real time      0.0126
     LOOP+:  cpu time      9.3310: real time      9.3429


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




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


    POTLOK:  cpu time      0.1207: real time      0.1209
    SETDIJ:  cpu time      0.0986: real time      0.0987
     EDDAV:  cpu time      0.0205: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1839: real time      0.1841
    MIXING:  cpu time      0.1669: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      0.5907: real time      0.5912

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9645310E-02  (-0.1042449E+00)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272026 magnetization 

 Broyden mixing:
  rms(total) = 0.20879E-01    rms(broyden)= 0.20818E-01
  rms(prec ) = 0.23530E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55522353
  -Hartree energ DENC   =      -381.55563414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98703777
  PAW double counting   =       613.75053917     -615.37456327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83081450
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33496377 eV

  energy without entropy =      -19.33496377  energy(sigma->0) =      -19.33496377


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




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


    POTLOK:  cpu time      0.1199: real time      0.1201
    SETDIJ:  cpu time      0.0991: real time      0.0994
     EDDAV:  cpu time      0.0339: real time      0.0339
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1925: real time      0.1927
    MIXING:  cpu time      0.1673: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      0.6128: real time      0.6136

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1192686E-02  (-0.1911256E-02)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272620 magnetization 

 Broyden mixing:
  rms(total) = 0.15082E-01    rms(broyden)= 0.15076E-01
  rms(prec ) = 0.17322E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0168
  1.0168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55522353
  -Hartree energ DENC   =      -381.56397203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98755443
  PAW double counting   =       613.57026390     -615.19436407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82410988
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33615646 eV

  energy without entropy =      -19.33615646  energy(sigma->0) =      -19.33615646


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




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


    POTLOK:  cpu time      0.1209: real time      0.1210
    SETDIJ:  cpu time      0.0980: real time      0.0981
     EDDAV:  cpu time      0.0339: real time      0.0339
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1966: real time      0.1968
    MIXING:  cpu time      0.1690: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      0.6184: real time      0.6191

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3731526E-03  (-0.6767651E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272272 magnetization 

 Broyden mixing:
  rms(total) = 0.75967E-02    rms(broyden)= 0.75959E-02
  rms(prec ) = 0.85399E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5260
  1.0831  1.9689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55522353
  -Hartree energ DENC   =      -381.56944420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98781591
  PAW double counting   =       613.69666056     -615.32089478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81839201
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33578330 eV

  energy without entropy =      -19.33578330  energy(sigma->0) =      -19.33578330


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




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


    POTLOK:  cpu time      0.1185: real time      0.1186
    SETDIJ:  cpu time      0.0981: real time      0.0981
     EDDAV:  cpu time      0.0206: real time      0.0207
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2012: real time      0.2014
    MIXING:  cpu time      0.1702: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      0.6087: real time      0.6092

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3555180E-04  (-0.4092286E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272380 magnetization 

 Broyden mixing:
  rms(total) = 0.15171E-02    rms(broyden)= 0.15164E-02
  rms(prec ) = 0.17464E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6090
  2.3491  1.0480  1.4298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55522353
  -Hartree energ DENC   =      -381.56602852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98762814
  PAW double counting   =       613.85301272     -615.47728693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82154437
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33574775 eV

  energy without entropy =      -19.33574775  energy(sigma->0) =      -19.33574775


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




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


    POTLOK:  cpu time      0.1218: real time      0.1220
    SETDIJ:  cpu time      0.0980: real time      0.0981
     EDDAV:  cpu time      0.0274: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2014: real time      0.2019
    MIXING:  cpu time      0.1715: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      0.6202: real time      0.6211

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2209236E-04  (-0.7163384E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272272 magnetization 

 Broyden mixing:
  rms(total) = 0.10045E-02    rms(broyden)= 0.10044E-02
  rms(prec ) = 0.11355E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5877
  2.5376  0.8890  1.4621  1.4621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55522353
  -Hartree energ DENC   =      -381.56673982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98767140
  PAW double counting   =       613.89423521     -615.51854540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82086243
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33576984 eV

  energy without entropy =      -19.33576984  energy(sigma->0) =      -19.33576984


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




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


    POTLOK:  cpu time      0.1177: real time      0.1179
    SETDIJ:  cpu time      0.0984: real time      0.0985
     EDDAV:  cpu time      0.0205: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1942: real time      0.1944
    MIXING:  cpu time      0.1734: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      0.6043: real time      0.6049

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8337034E-05  (-0.5056880E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272239 magnetization 

 Broyden mixing:
  rms(total) = 0.55542E-03    rms(broyden)= 0.55540E-03
  rms(prec ) = 0.68508E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6626
  2.6274  0.9657  1.0099  1.8549  1.8549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55522353
  -Hartree energ DENC   =      -381.56725673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98769472
  PAW double counting   =       613.87433872     -615.49864679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82037930
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33577818 eV

  energy without entropy =      -19.33577818  energy(sigma->0) =      -19.33577818


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




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


    POTLOK:  cpu time      0.1179: real time      0.1182
    SETDIJ:  cpu time      0.0980: real time      0.0980
     EDDAV:  cpu time      0.0338: real time      0.0338
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1934: real time      0.1935
    MIXING:  cpu time      0.1754: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      0.6184: real time      0.6191

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1492244E-04  (-0.2450215E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272263 magnetization 

 Broyden mixing:
  rms(total) = 0.84039E-04    rms(broyden)= 0.84011E-04
  rms(prec ) = 0.24566E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7654
  2.7056  2.6548  1.6240  1.6240  0.9920  0.9920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55522353
  -Hartree energ DENC   =      -381.56634121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98763746
  PAW double counting   =       613.84729928     -615.47158769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82127215
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33579310 eV

  energy without entropy =      -19.33579310  energy(sigma->0) =      -19.33579310


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1184: real time      0.1185
    SETDIJ:  cpu time      0.0979: real time      0.0979
     EDDAV:  cpu time      0.0339: real time      0.0339
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1965: real time      0.1967
    MIXING:  cpu time      0.1754: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      0.6221: real time      0.6226

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2137588E-04  (-0.2723473E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272293 magnetization 

 Broyden mixing:
  rms(total) = 0.19882E-03    rms(broyden)= 0.19882E-03
  rms(prec ) = 0.22805E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6934
  3.0210  2.5875  1.7491  1.7491  0.9994  0.9994  0.7483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55522353
  -Hartree energ DENC   =      -381.56510945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98756319
  PAW double counting   =       613.84673212     -615.47101345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82245810
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33581448 eV

  energy without entropy =      -19.33581448  energy(sigma->0) =      -19.33581448


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1198: real time      0.1200
    SETDIJ:  cpu time      0.0979: real time      0.0979
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1898: real time      0.1900
    MIXING:  cpu time      0.1768: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time      0.6180: real time      0.6185

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5658922E-05  (-0.2298407E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272261 magnetization 

 Broyden mixing:
  rms(total) = 0.75559E-04    rms(broyden)= 0.75557E-04
  rms(prec ) = 0.10772E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9214
  4.6981  2.5757  1.9687  1.9687  0.9661  0.9661  1.1140  1.1140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55522353
  -Hartree energ DENC   =      -381.56561467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98758894
  PAW double counting   =       613.85098735     -615.47527704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82197593
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33582014 eV

  energy without entropy =      -19.33582014  energy(sigma->0) =      -19.33582014


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1175: real time      0.1176
    SETDIJ:  cpu time      0.0983: real time      0.0986
     EDDAV:  cpu time      0.0336: real time      0.0336
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1897: real time      0.1899
    MIXING:  cpu time      0.1795: real time      0.1797
    --------------------------------------------
      LOOP:  cpu time      0.6187: real time      0.6195

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6687303E-05  (-0.4371815E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272261 magnetization 

 Broyden mixing:
  rms(total) = 0.33368E-04    rms(broyden)= 0.33368E-04
  rms(prec ) = 0.56707E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1350
  6.1249  2.8845  2.5882  1.8212  1.8212  0.9757  0.9757  1.0118  1.0118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55522353
  -Hartree energ DENC   =      -381.56546696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98757841
  PAW double counting   =       613.85130435     -615.47559341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82212043
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33582683 eV

  energy without entropy =      -19.33582683  energy(sigma->0) =      -19.33582683


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




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


    POTLOK:  cpu time      0.1197: real time      0.1199
    SETDIJ:  cpu time      0.0983: real time      0.0984
     EDDAV:  cpu time      0.0339: real time      0.0339
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1945: real time      0.1947
    MIXING:  cpu time      0.1816: real time      0.1817
    --------------------------------------------
      LOOP:  cpu time      0.6281: real time      0.6286

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4562651E-05  (-0.3173860E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272259 magnetization 

 Broyden mixing:
  rms(total) = 0.47531E-04    rms(broyden)= 0.47531E-04
  rms(prec ) = 0.53282E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0874
  6.5589  2.8842  2.3963  1.9941  1.9941  1.1075  1.1075  0.9306  0.9306  0.9702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55522353
  -Hartree energ DENC   =      -381.56536874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98757079
  PAW double counting   =       613.84814123     -615.47242894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82221694
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33583139 eV

  energy without entropy =      -19.33583139  energy(sigma->0) =      -19.33583139


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1194: real time      0.1195
    SETDIJ:  cpu time      0.0980: real time      0.0980
     EDDAV:  cpu time      0.0205: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1890: real time      0.1891
    MIXING:  cpu time      0.1826: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time      0.6095: real time      0.6100

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1020018E-05  (-0.2466857E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272258 magnetization 

 Broyden mixing:
  rms(total) = 0.16707E-04    rms(broyden)= 0.16706E-04
  rms(prec ) = 0.22593E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3082
  7.8127  3.4991  2.7971  2.5482  1.8602  1.8602  0.9603  0.9940  0.9940  1.0322
  1.0322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55522353
  -Hartree energ DENC   =      -381.56532551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98756815
  PAW double counting   =       613.84615961     -615.47044656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82225930
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33583241 eV

  energy without entropy =      -19.33583241  energy(sigma->0) =      -19.33583241


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1168: real time      0.1170
    SETDIJ:  cpu time      0.0981: real time      0.0981
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2419: real time      0.2420

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8172029E-06  (-0.3915344E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55522353
  -Hartree energ DENC   =      -381.56524363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98756417
  PAW double counting   =       613.84727554     -615.47156266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82233785
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33583323 eV

  energy without entropy =      -19.33583323  energy(sigma->0) =      -19.33583323


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2640       2 -43.4164       3 -43.1179       4 -72.5362
 
 
 
 E-fermi :  -5.0219     XC(G=0):  -0.4073     alpha+bet : -0.0982

 val. band max:       -5.3162061698   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6701409060   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6460652638
 Fermi energy:        -5.0218734118

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6640      2.00000
      2     -11.8291      2.00000
      3     -11.6018      2.00000
      4      -5.3162      2.00000
      5      -0.6701      0.00000
      6       0.3996      0.00000
      7       0.6134      0.00000
      8       0.6208      0.00000


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


 soft charge-density along one line, spin component            1
         0         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  -4.073   0.014  -0.000  -0.000
 -4.073  -6.942   0.028  -0.000  -0.000
  0.014   0.028  -0.301  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.330   0.000
 -0.000  -0.000  -0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.646  -0.683  -0.618   0.001   0.010
 -0.683   0.150   0.115  -0.000  -0.001
 -0.618   0.115   0.105  -0.000  -0.001
  0.001  -0.000  -0.000   0.035   0.000
  0.010  -0.001  -0.001   0.000   0.013


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


    CHARGE:  cpu time      0.2549: real time      0.2555
    FORLOC:  cpu time      0.0277: real time      0.0277
    FORNL :  cpu time      0.0220: real time      0.0220
    STRESS:  cpu time      0.2247: real time      0.2248
    FORCOR:  cpu time      0.0898: real time      0.0898
    FORHAR:  cpu time      0.0247: real time      0.0247
    MIXING:  cpu time      0.1845: real time      0.1846
    OFIELD:  cpu time      0.0000: 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      84.01595    84.06551   -36.52628    -2.41225    -0.00011    -0.00216
  Hartree   134.90374   134.90317   111.75837    -0.23718    -0.00003     0.00042
  E(xc)     -30.83148   -30.83131   -31.29204    -0.00720    -0.00000     0.00001
  Local    -282.77621  -282.81086  -173.01048     1.81620     0.00012     0.00036
  n-local   -23.18513   -23.18765   -25.46374     0.07069    -0.00001     0.00017
  augment     1.18239     1.18247     2.11701     0.01133    -0.00001    -0.00003
  Kinetic   116.50895   116.50367   152.24132     0.31269     0.00006    -0.00038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04818    -0.04139    -0.04225    -0.44573     0.00002    -0.00160
  in kB      -0.04468    -0.03838    -0.03917    -0.41327     0.00002    -0.00148
  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
 -----------------------------------------------------------------------------------------------
   0.102E+01 -.719E+02 0.843E-01   -.107E+01 0.795E+02 -.953E-01   0.138E+00 -.760E+01 0.859E-02   -.767E-05 0.220E-05 0.322E-05
   -.628E+02 0.369E+02 0.863E-01   0.701E+02 -.411E+02 -.989E-01   -.682E+01 0.402E+01 0.905E-02   0.209E-04 -.146E-04 0.203E-05
   0.617E+02 0.350E+02 0.818E-01   -.675E+02 -.384E+02 -.915E-01   0.634E+01 0.359E+01 0.808E-02   0.117E-04 0.110E-04 0.765E-05
   0.809E+00 -.379E-01 -.161E+00   -.161E+01 0.674E-01 0.286E+00   -.366E+00 -.715E-02 -.117E+00   -.316E-03 0.245E-04 0.490E-04
 -----------------------------------------------------------------------------------------------
   0.708E+00 -.369E-02 0.911E-01   0.666E-14 0.601E-14 0.555E-16   -.708E+00 0.324E-02 -.909E-01   -.291E-03 0.230E-04 0.619E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76861      5.98966         0.093237     -0.006654     -0.002549
      6.86919      5.26324      5.98967         0.543154     -0.264092     -0.003560
      5.13081      5.26324      5.98967         0.529753      0.248247     -0.001630
      6.01500      5.76518      5.99100        -1.166144      0.022499      0.007739
 -----------------------------------------------------------------------------------
    total drift:                               -0.000148     -0.000429      0.000282


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.33583323 eV

  energy  without entropy=      -19.33583323  energy(sigma->0) =      -19.33583323
 d Force =-0.8812677E-02[-0.175E-01,-0.158E-03]  d Energy =-0.8776162E-02-0.365E-04
 d Force =-0.1939514E-01[-0.228E-01,-0.160E-01]  d Ewald  =-0.1923999E-01-0.155E-03
 


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


    POTLOK:  cpu time      0.2657: real time      0.2659


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999991849421       6.768607808899617       5.989663507521584
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.869194302065239       5.263239950046824       5.989665938375566
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.130805552231408       5.263239875081894       5.989665947549071
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.015000153854017       5.765181365971586       5.991004606553815
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.093237320711939      -0.006654203681490      -0.002548577587784
       0.543154094556492      -0.264092290870582      -0.003560200689563
       0.529752801900159       0.248247090203493      -0.001629970650227
      -1.166144217168590       0.022499404348578       0.007738748927574
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)
     -0.04818     -0.44573     -0.00160
     -0.44573     -0.04139      0.00002
     -0.00160      0.00002     -0.04225
  FORCES: max atom, RMS     1.166387    0.720459
  FORCE total and by dimension    1.440918    1.166144
  Stress total and by dimension    0.634961    0.445730


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


      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.4030: real time      0.4034
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      9.2801: real time      9.2909


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




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


    POTLOK:  cpu time      0.1179: real time      0.1180
    SETDIJ:  cpu time      0.0979: real time      0.0979
     EDDAV:  cpu time      0.0204: real time      0.0204
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1853: real time      0.1854
    MIXING:  cpu time      0.1666: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      0.5882: real time      0.5888

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8492432E-03  (-0.1954250E+00)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3270000 magnetization 

 Broyden mixing:
  rms(total) = 0.28236E-01    rms(broyden)= 0.28155E-01
  rms(prec ) = 0.32064E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55603725
  -Hartree energ DENC   =      -381.55239902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98694245
  PAW double counting   =       613.84843479     -615.47272232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.83452399
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33498316 eV

  energy without entropy =      -19.33498316  energy(sigma->0) =      -19.33498316


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




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


    POTLOK:  cpu time      0.1173: real time      0.1175
    SETDIJ:  cpu time      0.0981: real time      0.0981
     EDDAV:  cpu time      0.0267: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1918: real time      0.1920
    MIXING:  cpu time      0.1677: real time      0.1678
    --------------------------------------------
      LOOP:  cpu time      0.6017: real time      0.6022

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1139843E-02  (-0.2695374E-02)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3273821 magnetization 

 Broyden mixing:
  rms(total) = 0.19405E-01    rms(broyden)= 0.19398E-01
  rms(prec ) = 0.22485E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1388
  1.1388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55603725
  -Hartree energ DENC   =      -381.53863369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98603559
  PAW double counting   =       613.37411721     -614.99809286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84883418
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33612301 eV

  energy without entropy =      -19.33612301  energy(sigma->0) =      -19.33612301


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




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


    POTLOK:  cpu time      0.1170: real time      0.1171
    SETDIJ:  cpu time      0.0983: real time      0.0984
     EDDAV:  cpu time      0.0267: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1908: real time      0.1910
    MIXING:  cpu time      0.1685: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      0.6015: real time      0.6019

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7879826E-03  (-0.1696283E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272091 magnetization 

 Broyden mixing:
  rms(total) = 0.81517E-02    rms(broyden)= 0.81501E-02
  rms(prec ) = 0.91372E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5086
  1.0918  1.9254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55603725
  -Hartree energ DENC   =      -381.57245640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98789814
  PAW double counting   =       613.64043545     -615.26482356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81567358
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33533503 eV

  energy without entropy =      -19.33533503  energy(sigma->0) =      -19.33533503


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1178: real time      0.1179
    SETDIJ:  cpu time      0.0980: real time      0.0981
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1902: real time      0.1903
    MIXING:  cpu time      0.1700: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      0.6027: real time      0.6033

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2121091E-04  (-0.6453195E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272029 magnetization 

 Broyden mixing:
  rms(total) = 0.16895E-02    rms(broyden)= 0.16882E-02
  rms(prec ) = 0.18959E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5636
  2.3140  1.1884  1.1884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55603725
  -Hartree energ DENC   =      -381.57095033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98789749
  PAW double counting   =       613.75716209     -615.38147553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81723246
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33531381 eV

  energy without entropy =      -19.33531381  energy(sigma->0) =      -19.33531381


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1172: real time      0.1176
    SETDIJ:  cpu time      0.0978: real time      0.0979
     EDDAV:  cpu time      0.0204: real time      0.0204
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1909: real time      0.1910
    MIXING:  cpu time      0.1710: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      0.5974: real time      0.5981

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3024985E-04  (-0.7070178E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272308 magnetization 

 Broyden mixing:
  rms(total) = 0.11195E-02    rms(broyden)= 0.11193E-02
  rms(prec ) = 0.12625E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5430
  2.4112  0.9093  1.4257  1.4257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55603725
  -Hartree energ DENC   =      -381.56534092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98764083
  PAW double counting   =       613.79857404     -615.42282994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82267300
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33534406 eV

  energy without entropy =      -19.33534406  energy(sigma->0) =      -19.33534406


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1175: real time      0.1177
    SETDIJ:  cpu time      0.0979: real time      0.0979
     EDDAV:  cpu time      0.0204: real time      0.0204
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1909: real time      0.1910
    MIXING:  cpu time      0.1723: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      0.5991: real time      0.5995

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1177428E-04  (-0.1503127E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272235 magnetization 

 Broyden mixing:
  rms(total) = 0.57936E-03    rms(broyden)= 0.57933E-03
  rms(prec ) = 0.72072E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6136
  2.6149  1.0078  1.0078  1.7186  1.7186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55603725
  -Hartree energ DENC   =      -381.56761580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98774989
  PAW double counting   =       613.82312366     -615.44742751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82047100
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33535584 eV

  energy without entropy =      -19.33535584  energy(sigma->0) =      -19.33535584


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




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


    POTLOK:  cpu time      0.1177: real time      0.1178
    SETDIJ:  cpu time      0.0982: real time      0.0982
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1886
    MIXING:  cpu time      0.1737: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6048: real time      0.6053

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1751213E-04  (-0.2826879E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272291 magnetization 

 Broyden mixing:
  rms(total) = 0.10170E-03    rms(broyden)= 0.10164E-03
  rms(prec ) = 0.27432E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5688
  2.6016  2.0801  1.3896  1.3896  0.9761  0.9761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55603725
  -Hartree energ DENC   =      -381.56627880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98765929
  PAW double counting   =       613.84974933     -615.47405640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82173169
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33537335 eV

  energy without entropy =      -19.33537335  energy(sigma->0) =      -19.33537335


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1195: real time      0.1196
    SETDIJ:  cpu time      0.0982: real time      0.0983
     EDDAV:  cpu time      0.0269: 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      0.1753: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      0.6082: real time      0.6090

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1380772E-04  (-0.1171381E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272321 magnetization 

 Broyden mixing:
  rms(total) = 0.17826E-03    rms(broyden)= 0.17825E-03
  rms(prec ) = 0.26198E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6697
  2.7729  2.4039  1.7161  1.7161  0.9419  1.0683  1.0683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55603725
  -Hartree energ DENC   =      -381.56549547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98760862
  PAW double counting   =       613.85273463     -615.47703367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82248619
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33538716 eV

  energy without entropy =      -19.33538716  energy(sigma->0) =      -19.33538716


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1176: real time      0.1177
    SETDIJ:  cpu time      0.0981: real time      0.0982
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1887
    MIXING:  cpu time      0.1773: real time      0.1774
    --------------------------------------------
      LOOP:  cpu time      0.6153: real time      0.6158

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1750219E-04  (-0.1905711E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272294 magnetization 

 Broyden mixing:
  rms(total) = 0.37347E-04    rms(broyden)= 0.37334E-04
  rms(prec ) = 0.93372E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8695
  4.5336  2.5470  1.7781  1.7781  1.2722  1.0475  1.0475  0.9522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55603725
  -Hartree energ DENC   =      -381.56593643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98762462
  PAW double counting   =       613.85263570     -615.47693618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82207731
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33540466 eV

  energy without entropy =      -19.33540466  energy(sigma->0) =      -19.33540466


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1177: real time      0.1181
    SETDIJ:  cpu time      0.0980: real time      0.0980
     EDDAV:  cpu time      0.0337: real time      0.0337
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1851: real time      0.1853
    MIXING:  cpu time      0.1798: real time      0.1799
    --------------------------------------------
      LOOP:  cpu time      0.6144: real time      0.6151

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7151848E-05  (-0.6380182E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272288 magnetization 

 Broyden mixing:
  rms(total) = 0.62646E-04    rms(broyden)= 0.62642E-04
  rms(prec ) = 0.82493E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1048
  6.3432  2.6195  2.1386  1.8512  1.8512  1.0944  1.0944  0.9698  0.9812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55603725
  -Hartree energ DENC   =      -381.56588608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98761709
  PAW double counting   =       613.85098262     -615.47528301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82212735
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33541181 eV

  energy without entropy =      -19.33541181  energy(sigma->0) =      -19.33541181


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1169: real time      0.1170
    SETDIJ:  cpu time      0.0984: real time      0.0984
     EDDAV:  cpu time      0.0336: real time      0.0336
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1889: real time      0.1894
    MIXING:  cpu time      0.1813: real time      0.1814
    --------------------------------------------
      LOOP:  cpu time      0.6190: real time      0.6199

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4245849E-05  (-0.2304426E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272290 magnetization 

 Broyden mixing:
  rms(total) = 0.20618E-04    rms(broyden)= 0.20616E-04
  rms(prec ) = 0.33084E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0866
  6.6980  2.6905  2.2439  1.7926  1.7926  1.4922  0.9739  0.9739  1.1044  1.1044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55603725
  -Hartree energ DENC   =      -381.56564356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98759825
  PAW double counting   =       613.84889655     -615.47319946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82235276
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33541606 eV

  energy without entropy =      -19.33541606  energy(sigma->0) =      -19.33541606


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




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


    POTLOK:  cpu time      0.1180: real time      0.1181
    SETDIJ:  cpu time      0.0981: real time      0.0981
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1878: real time      0.1880
    MIXING:  cpu time      0.1829: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time      0.6137: real time      0.6141

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1528175E-05  (-0.5448003E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272295 magnetization 

 Broyden mixing:
  rms(total) = 0.94229E-05    rms(broyden)= 0.94225E-05
  rms(prec ) = 0.17460E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2985
  7.8722  3.9273  2.5739  2.0473  1.8484  1.8484  1.1189  1.1189  0.9388  0.9947
  0.9947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55603725
  -Hartree energ DENC   =      -381.56552433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98759212
  PAW double counting   =       613.84906191     -615.47336282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82246939
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33541759 eV

  energy without entropy =      -19.33541759  energy(sigma->0) =      -19.33541759


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1171: real time      0.1172
    SETDIJ:  cpu time      0.0981: real time      0.0981
     EDDAV:  cpu time      0.0204: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2357: real time      0.2359

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7116925E-06  (-0.2177748E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.3272295 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.55603725
  -Hartree energ DENC   =      -381.56549548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98759112
  PAW double counting   =       613.85018440     -615.47448521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82249806
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.33541830 eV

  energy without entropy =      -19.33541830  energy(sigma->0) =      -19.33541830


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.4449       2 -43.1770       3 -43.1771       4 -72.5363
 
 
 
 E-fermi :  -5.0224     XC(G=0):  -0.4078     alpha+bet : -0.0982

 val. band max:       -5.3162092523   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6703374573   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6458717950
 Fermi energy:        -5.0223602099

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6641      2.00000
      2     -11.8297      2.00000
      3     -11.6012      2.00000
      4      -5.3162      2.00000
      5      -0.6703      0.00000
      6       0.3987      0.00000
      7       0.6130      0.00000
      8       0.6202      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.362  -4.076   0.015  -0.000   0.000
 -4.076  -6.948   0.029  -0.000   0.000
  0.015   0.029  -0.299  -0.000   0.000
 -0.000  -0.000  -0.000  -0.329   0.000
  0.000   0.000   0.000   0.000  -0.328
 total augmentation occupancy for first ion, spin component:            1
  3.702  -0.688  -0.649   0.001  -0.000
 -0.688   0.151   0.119  -0.000   0.000
 -0.649   0.119   0.114  -0.000   0.000
  0.001  -0.000  -0.000   0.038   0.000
 -0.000   0.000   0.000   0.000   0.014


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


    CHARGE:  cpu time      0.2510: real time      0.2512
    FORLOC:  cpu time      0.0276: real time      0.0276
    FORNL :  cpu time      0.0220: real time      0.0221
    STRESS:  cpu time      0.2235: real time      0.2236
    FORCOR:  cpu time      0.0898: real time      0.0899
    FORHAR:  cpu time      0.0246: real time      0.0247
    MIXING:  cpu time      0.1846: 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      81.61017    86.47214   -36.52631    -0.00003    -0.00252    -0.00000
  Hartree   134.66797   135.13912   111.75852     0.00000     0.00039    -0.00000
  E(xc)     -30.83863   -30.82423   -31.29207    -0.00000     0.00001    -0.00000
  Local    -280.97091  -284.61592  -173.01067     0.00002     0.00062     0.00000
  n-local   -23.11499   -23.25799   -25.46386     0.00000     0.00017     0.00000
  augment     1.19417     1.17070     2.11705    -0.00000     0.00004    -0.00000
  Kinetic   116.81984   116.19341   152.24154    -0.00001    -0.00033     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.49877     0.41083    -0.04220    -0.00002    -0.00162    -0.00000
  in kB      -0.46246     0.38092    -0.03913    -0.00002    -0.00150    -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
 -----------------------------------------------------------------------------------------------
   -.481E-05 -.730E+02 0.869E-01   -.122E-04 0.817E+02 -.998E-01   -.248E-05 -.798E+01 0.918E-02   0.102E-04 0.100E-04 -.228E-07
   -.613E+02 0.364E+02 0.827E-01   0.674E+02 -.400E+02 -.930E-01   -.636E+01 0.381E+01 0.827E-02   0.103E-04 -.157E-04 -.664E-07
   0.613E+02 0.364E+02 0.827E-01   -.674E+02 -.400E+02 -.930E-01   0.636E+01 0.381E+01 0.827E-02   0.549E-06 -.180E-04 -.884E-07
   -.820E-04 0.873E+00 -.161E+00   -.333E-04 -.173E+01 0.286E+00   -.350E-04 -.368E+00 -.116E+00   0.128E-03 -.161E-03 -.898E-06
 -----------------------------------------------------------------------------------------------
   -.117E-03 0.732E+00 0.912E-01   -.136E-13 -.733E-14 -.555E-16   -.441E-04 -.732E+00 -.908E-01   0.149E-03 -.185E-03 -.108E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76861      5.98966        -0.000006      0.719412     -0.003760
      6.86919      5.26324      5.98967        -0.262145      0.249908     -0.002035
      5.13081      5.26324      5.98967         0.262171      0.249930     -0.002035
      6.00000      5.78018      5.99100        -0.000020     -1.219250      0.007830
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000134      0.000391


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.33541830 eV

  energy  without entropy=      -19.33541830  energy(sigma->0) =      -19.33541830
 d Force =-0.2294015E-03[-0.183E-01, 0.178E-01]  d Energy =-0.4149274E-03 0.186E-03
 d Force =-0.3648187E-03[-0.259E-01, 0.251E-01]  d Ewald  =-0.8137193E-03 0.449E-03
 


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


    POTLOK:  cpu time      0.2669: real time      0.2674


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999991849421       6.768607808899617       5.989663507521584
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.869194302065239       5.263239950046824       5.989665938375566
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.130805552231408       5.263239875081894       5.989665947549071
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000153854018       5.780181365971585       5.991004606553815
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
      -0.000006343634512       0.719411818569600      -0.003759525428968
      -0.262145352478044       0.249908166085455      -0.002035129583836
       0.262171411738995       0.249930215388165      -0.002035164119879
      -0.000019715626439      -1.219250200043220       0.007829819132682
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)
     -0.49877     -0.00002     -0.00000
     -0.00002      0.41083     -0.00162
     -0.00000     -0.00162     -0.04220
  FORCES: max atom, RMS     1.219275    0.752758
  FORCE total and by dimension    1.505517    1.219250
  Stress total and by dimension    0.647570    0.498775


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.4087: real time      0.4090
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0114: real time      0.0114
     LOOP+:  cpu time      9.1716: real time      9.1815


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




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


    POTLOK:  cpu time      0.1198: real time      0.1200
    SETDIJ:  cpu time      0.0984: real time      0.0984
     EDDAV:  cpu time      0.0205: real time      0.0205
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1854: real time      0.1858
    MIXING:  cpu time      0.1655: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      0.5897: real time      0.5903

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9447040E-02  (-0.2026831E+00)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3268170 magnetization 

 Broyden mixing:
  rms(total) = 0.24121E-01    rms(broyden)= 0.23789E-01
  rms(prec ) = 0.27416E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.54393028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98634719
  PAW double counting   =       613.85124787     -615.47555045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81112599
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34486463 eV

  energy without entropy =      -19.34486463  energy(sigma->0) =      -19.34486463


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




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


    POTLOK:  cpu time      0.1170: real time      0.1171
    SETDIJ:  cpu time      0.0978: real time      0.0978
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1888: real time      0.1890
    MIXING:  cpu time      0.1673: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      0.5977: real time      0.5982

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9991121E-03  (-0.2281700E-02)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3272437 magnetization 

 Broyden mixing:
  rms(total) = 0.17861E-01    rms(broyden)= 0.17847E-01
  rms(prec ) = 0.20920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0601
  1.0601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.50290126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98397263
  PAW double counting   =       613.55942094     -615.18316190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.85134118
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34586374 eV

  energy without entropy =      -19.34586374  energy(sigma->0) =      -19.34586374


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1175: real time      0.1178
    SETDIJ:  cpu time      0.0976: real time      0.0976
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1890: real time      0.1891
    MIXING:  cpu time      0.1682: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      0.5991: real time      0.5997

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6373843E-03  (-0.1241796E-03)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3270644 magnetization 

 Broyden mixing:
  rms(total) = 0.82366E-02    rms(broyden)= 0.82355E-02
  rms(prec ) = 0.95018E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5141
  1.0101  2.0181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.54264663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98618022
  PAW double counting   =       613.56959048     -615.19358769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81290976
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34522635 eV

  energy without entropy =      -19.34522635  energy(sigma->0) =      -19.34522635


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1171: real time      0.1172
    SETDIJ:  cpu time      0.0981: real time      0.0981
     EDDAV:  cpu time      0.0268: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1861: real time      0.1863
    MIXING:  cpu time      0.1699: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      0.5981: real time      0.5985

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5051727E-04  (-0.7632500E-04)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3270537 magnetization 

 Broyden mixing:
  rms(total) = 0.17693E-02    rms(broyden)= 0.17683E-02
  rms(prec ) = 0.22217E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5491
  2.2278  1.1170  1.3026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.54696180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98647867
  PAW double counting   =       613.49369933     -615.11751605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80902302
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34517584 eV

  energy without entropy =      -19.34517584  energy(sigma->0) =      -19.34517584


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1176: real time      0.1177
    SETDIJ:  cpu time      0.0975: real time      0.0975
     EDDAV:  cpu time      0.0268: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1900: real time      0.1902
    MIXING:  cpu time      0.1749: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      0.6068: real time      0.6073

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1968050E-04  (-0.1031976E-04)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3270871 magnetization 

 Broyden mixing:
  rms(total) = 0.12092E-02    rms(broyden)= 0.12086E-02
  rms(prec ) = 0.15237E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5825
  2.5148  0.9015  1.4569  1.4569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.54141628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98618571
  PAW double counting   =       613.52038217     -615.14410906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81438508
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34519552 eV

  energy without entropy =      -19.34519552  energy(sigma->0) =      -19.34519552


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1217: real time      0.1219
    SETDIJ:  cpu time      0.0985: real time      0.0986
     EDDAV:  cpu time      0.0293: real time      0.0294
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2524: real time      0.2532
    MIXING:  cpu time      0.1737: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6757: real time      0.6769

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1013163E-04  (-0.3617862E-06)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3270634 magnetization 

 Broyden mixing:
  rms(total) = 0.73961E-03    rms(broyden)= 0.73957E-03
  rms(prec ) = 0.10417E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5951
  2.5728  1.0278  1.0278  1.6736  1.6736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.54694721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98648134
  PAW double counting   =       613.57662015     -615.20040725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.80909970
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34520565 eV

  energy without entropy =      -19.34520565  energy(sigma->0) =      -19.34520565


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1177: real time      0.1179
    SETDIJ:  cpu time      0.0976: real time      0.0976
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1913: real time      0.1914
    MIXING:  cpu time      0.1733: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      0.6068: real time      0.6073

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2756063E-04  (-0.8954528E-06)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3270849 magnetization 

 Broyden mixing:
  rms(total) = 0.26781E-03    rms(broyden)= 0.26772E-03
  rms(prec ) = 0.52496E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6308
  2.3863  2.3863  1.4893  1.4893  1.0167  1.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.54216094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98619183
  PAW double counting   =       613.61515685     -615.23890250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81366548
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34523321 eV

  energy without entropy =      -19.34523321  energy(sigma->0) =      -19.34523321


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1197: real time      0.1200
    SETDIJ:  cpu time      0.0979: real time      0.0980
     EDDAV:  cpu time      0.0204: real time      0.0204
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1896
    MIXING:  cpu time      0.1756: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      0.6032: real time      0.6038

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3312156E-04  (-0.4698706E-06)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3270840 magnetization 

 Broyden mixing:
  rms(total) = 0.25361E-03    rms(broyden)= 0.25361E-03
  rms(prec ) = 0.36578E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6489
  2.7322  2.6165  1.6092  1.6092  1.0325  1.0325  0.9106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.54192633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98616427
  PAW double counting   =       613.62404674     -615.24779478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81390327
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34526633 eV

  energy without entropy =      -19.34526633  energy(sigma->0) =      -19.34526633


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1173: real time      0.1174
    SETDIJ:  cpu time      0.0981: real time      0.0982
     EDDAV:  cpu time      0.0268: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1851: real time      0.1854
    MIXING:  cpu time      0.1770: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      0.6044: real time      0.6050

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2134168E-04  (-0.2436916E-06)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3270782 magnetization 

 Broyden mixing:
  rms(total) = 0.11302E-03    rms(broyden)= 0.11301E-03
  rms(prec ) = 0.19031E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9980
  5.3647  2.5006  2.0790  1.7053  1.3231  1.0358  1.0358  0.9395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.54279651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98619929
  PAW double counting   =       613.61321211     -615.23696816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81308142
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34528767 eV

  energy without entropy =      -19.34528767  energy(sigma->0) =      -19.34528767


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1197: real time      0.1199
    SETDIJ:  cpu time      0.0979: real time      0.0979
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1894: real time      0.1895
    MIXING:  cpu time      0.1787: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time      0.6126: real time      0.6130

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1920783E-04  (-0.2655979E-06)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3270759 magnetization 

 Broyden mixing:
  rms(total) = 0.90676E-04    rms(broyden)= 0.90669E-04
  rms(prec ) = 0.12466E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0170
  6.0630  2.5083  2.1737  1.6599  1.6599  1.0971  1.0971  0.9470  0.9470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.54278243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98618489
  PAW double counting   =       613.59464544     -615.21839899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81310283
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34530688 eV

  energy without entropy =      -19.34530688  energy(sigma->0) =      -19.34530688


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1177: real time      0.1178
    SETDIJ:  cpu time      0.0979: real time      0.0979
     EDDAV:  cpu time      0.0268: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1853: real time      0.1854
    MIXING:  cpu time      0.1809: real time      0.1810
    --------------------------------------------
      LOOP:  cpu time      0.6086: real time      0.6090

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8417153E-05  (-0.5806484E-07)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3270783 magnetization 

 Broyden mixing:
  rms(total) = 0.31879E-04    rms(broyden)= 0.31871E-04
  rms(prec ) = 0.56538E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2456
  7.5334  3.2917  2.4906  2.0761  1.8264  1.2253  1.0752  1.0752  0.9310  0.9310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.54199842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98613613
  PAW double counting   =       613.59798238     -615.22173266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81384976
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34531530 eV

  energy without entropy =      -19.34531530  energy(sigma->0) =      -19.34531530


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1175: real time      0.1182
    SETDIJ:  cpu time      0.0979: real time      0.0980
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1889: real time      0.1891
    MIXING:  cpu time      0.1831: real time      0.1834
    --------------------------------------------
      LOOP:  cpu time      0.6143: real time      0.6156

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4446477E-05  (-0.4135248E-07)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3270789 magnetization 

 Broyden mixing:
  rms(total) = 0.44074E-04    rms(broyden)= 0.44072E-04
  rms(prec ) = 0.52143E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3175
  8.1009  3.9162  2.5116  2.0046  2.0046  1.7846  1.0954  1.0954  0.9314  1.0587
  0.9892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.54169402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98611812
  PAW double counting   =       613.60343810     -615.22719060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81413838
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34531974 eV

  energy without entropy =      -19.34531974  energy(sigma->0) =      -19.34531974


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




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


    POTLOK:  cpu time      0.1173: real time      0.1175
    SETDIJ:  cpu time      0.0980: real time      0.0981
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1849: real time      0.1851
    MIXING:  cpu time      0.1852: real time      0.1854
    --------------------------------------------
      LOOP:  cpu time      0.6123: real time      0.6129

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1661370E-05  (-0.5401015E-08)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3270772 magnetization 

 Broyden mixing:
  rms(total) = 0.18825E-04    rms(broyden)= 0.18823E-04
  rms(prec ) = 0.23452E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3828
  8.6842  4.5149  2.7678  2.4822  1.9505  1.9505  1.1581  1.1581  1.0410  0.9789
  0.9789  0.9287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.54204780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98614053
  PAW double counting   =       613.60167161     -615.22542731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81380546
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34532141 eV

  energy without entropy =      -19.34532141  energy(sigma->0) =      -19.34532141


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1177: real time      0.1178
    SETDIJ:  cpu time      0.0981: real time      0.0981
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2426: real time      0.2427

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7005966E-06  (-0.2151360E-08)
 number of electron       8.0000004 magnetization 
 augmentation part        0.3270772 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13360046
  Ewald energy   TEWEN  =       131.51489936
  -Hartree energ DENC   =      -381.54183219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98612919
  PAW double counting   =       613.60244766     -615.22620110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81401269
  atomic energy  EATOM  =       301.99964722
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34532211 eV

  energy without entropy =      -19.34532211  energy(sigma->0) =      -19.34532211


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2630       2 -43.2601       3 -43.2601       4 -72.5356
 
 
 
 E-fermi :  -5.0226     XC(G=0):  -0.4060     alpha+bet : -0.0982

 val. band max:       -5.3171005650   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.6697956545   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.6473049105
 Fermi energy:        -5.0225836926

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6623      2.00000
      2     -11.7149      2.00000
      3     -11.7127      2.00000
      4      -5.3171      2.00000
      5      -0.6698      0.00000
      6       0.4014      0.00000
      7       0.6171      0.00000
      8       0.6192      0.00000


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


 soft charge-density along one line, spin component            1
         0         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  -4.073   0.014  -0.000  -0.000
 -4.073  -6.942   0.028  -0.000  -0.000
  0.014   0.028  -0.301  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.330   0.000
 -0.000  -0.000  -0.000   0.000  -0.329
 total augmentation occupancy for first ion, spin component:            1
  3.646  -0.683  -0.618   0.009   0.000
 -0.683   0.150   0.115  -0.002  -0.000
 -0.618   0.115   0.105  -0.001  -0.000
  0.009  -0.002  -0.001   0.035   0.000
  0.000  -0.000  -0.000   0.000   0.013


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


    CHARGE:  cpu time      0.2550: real time      0.2553
    FORLOC:  cpu time      0.0276: real time      0.0276
    FORNL :  cpu time      0.0220: real time      0.0220
    STRESS:  cpu time      0.2238: real time      0.2239
    FORCOR:  cpu time      0.0901: real time      0.0901
    FORHAR:  cpu time      0.0246: real time      0.0246
    MIXING:  cpu time      0.1870: real time      0.1871
    OFIELD:  cpu time      0.0000: 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      83.97035    84.01399   -36.46947    -0.00003    -0.00059    -0.00000
  Hartree   134.89010   134.89166   111.76012    -0.00000     0.00005    -0.00000
  E(xc)     -30.82995   -30.82987   -31.29030    -0.00000    -0.00000     0.00000
  Local    -282.74386  -282.77128  -173.04944     0.00002     0.00024     0.00000
  n-local   -23.17873   -23.18083   -25.45652     0.00000     0.00004     0.00000
  augment     1.18294     1.18258     2.11579     0.00000     0.00004     0.00000
  Kinetic   116.50301   116.49981   152.21547     0.00000     0.00001     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07255    -0.06035    -0.04076    -0.00001    -0.00020    -0.00000
  in kB      -0.06727    -0.05595    -0.03779    -0.00001    -0.00019    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.129E-04 -.719E+02 0.103E+01   -.117E-04 0.794E+02 -.116E+01   0.188E-05 -.760E+01 0.104E+00   -.186E-05 0.168E-04 0.796E-06
   -.622E+02 0.359E+02 0.103E+01   0.688E+02 -.397E+02 -.116E+01   -.657E+01 0.380E+01 0.104E+00   -.972E-06 -.510E-05 0.543E-05
   0.622E+02 0.359E+02 0.103E+01   -.688E+02 -.397E+02 -.116E+01   0.657E+01 0.380E+01 0.104E+00   0.827E-06 -.309E-05 0.530E-05
   0.377E-04 0.124E-01 -.197E+01   -.358E-04 -.224E-01 0.348E+01   0.941E-06 -.457E-02 -.142E+01   -.188E-04 -.866E-04 0.996E-04
 -----------------------------------------------------------------------------------------------
   0.284E-04 0.101E-01 0.111E+01   -.929E-14 0.301E-14 -.888E-15   -.588E-05 -.105E-01 -.111E+01   -.208E-04 -.781E-04 0.111E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76861      5.98966         0.000001     -0.006890     -0.030583
      6.86919      5.26324      5.98967        -0.017370      0.010710     -0.030361
      5.13081      5.26324      5.98967         0.017386      0.010718     -0.030361
      6.00000      5.76518      6.00600        -0.000016     -0.014538      0.091304
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000429     -0.000065


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34532211 eV

  energy  without entropy=      -19.34532211  energy(sigma->0) =      -19.34532211
 d Force = 0.9996915E-02[ 0.159E-02, 0.184E-01]  d Energy = 0.9903809E-02 0.931E-04
 d Force = 0.4136025E-01[ 0.526E-01, 0.302E-01]  d Ewald  = 0.4113789E-01 0.222E-03
 


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


    POTLOK:  cpu time      0.2656: real time      0.2660


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


DOING DYMAT, READING DISPLACECAR
FOR   1 OUT OF   1
 HIPREC POSITION (A)    
 -----------------------------------------------------------------------------------
 DYNMAT: Loop at J=            1
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.999999991849421       6.768607808899617       5.989663507521584
 DYNMAT: Loop at J=            2
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.869194302065239       5.263239950046824       5.989665938375566
 DYNMAT: Loop at J=            3
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       5.130805552231408       5.263239875081894       5.989665947549071
 DYNMAT: Loop at J=            4
 DYNMAT: Before DIRKAR
 DYNMAT: After DIRKAR
       6.000000153854018       5.765181365971586       6.006004606553815
 HIPREC TOTAL-FORCE (eV/A)    
 -----------------------------------------------------------------------------------
       0.000000780992647      -0.006890481328479      -0.030582973148037
      -0.017369989587485       0.010709885633389      -0.030360925111334
       0.017385605897900       0.010718133185291      -0.030360573021239
      -0.000016397303063      -0.014537537490201       0.091304471280611
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)
     -0.07255     -0.00001     -0.00000
     -0.00001     -0.06035     -0.00020
     -0.00000     -0.00020     -0.04076
  FORCES: max atom, RMS     0.092455    0.055244
  FORCE total and by dimension    0.110489    0.091304
  Stress total and by dimension    0.102796    0.072551


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


     LOOP+:  cpu time      9.4249: real time      9.4363
    4ORBIT:  cpu time      0.0000: real time      0.0000

 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):      121.758
                            User time (sec):      105.878
                          System time (sec):       15.880
                         Elapsed time (sec):      122.136
  
                   Maximum memory used (kb):     2362076.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      7490836
                          Major page faults:            0
                 Voluntary context switches:         5568
