 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 09 2019 15:31:44) gamma-only       
  
 executed on             LinuxIFC date 2020.08.25  09:39:11
 running on   36 total cores
 distrk:  each k-point on   36 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   6 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    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   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      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
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0076 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 
 
 POSCAR: PMe3                                    
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP QUASI-newton optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: PMe3                                    
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.293  0.305  0.323-  12 1.09   2 1.40   6 1.40
   2  0.293  0.351  0.323-   7 1.09   1 1.40   3 1.40
   3  0.333  0.374  0.323-   8 1.09   4 1.40   2 1.40
   4  0.374  0.351  0.323-   9 1.09   3 1.40   5 1.40
   5  0.374  0.305  0.323-  10 1.09   6 1.40   4 1.40
   6  0.333  0.282  0.323-  11 1.09   5 1.40   1 1.40
   7  0.261  0.369  0.323-   2 1.09
   8  0.333  0.409  0.323-   3 1.09
   9  0.405  0.369  0.323-   4 1.09
  10  0.405  0.287  0.323-   5 1.09
  11  0.333  0.246  0.323-   6 1.09
  12  0.261  0.287  0.323-   1 1.09
 

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

 
 
 KPOINTS: K-Points                                

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 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=     24
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5209
   dimension x,y,z NGX =   224 NGY =  224 NGZ =  240
   dimension x,y,z NGXF=   448 NGYF=  448 NGZF=  480
   support grid    NGXF=   448 NGYF=  448 NGZF=  480
   ions per type =               6   6
   NGX,Y,Z   is equivalent  to a cutoff of  12.41, 12.21, 12.87 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.83, 24.42, 25.74 a.u.

 SYSTEM =  TiO2 Rutile-H-D'(Ti65)                  
 POSCAR =  PMe3                                    

 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  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  54.70 55.61 56.52*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    650;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =     10    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =     -1    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.3000    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 =****** mass=  -0.206E-25a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00
  Ionic Valenz
   ZVAL   =   4.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      30.0000    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
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   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 =  0.10E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    2363.75     15951.37
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.166797  0.315200  0.378530  0.027821
  Thomas-Fermi vector in A             =   0.870859
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     12    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   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

 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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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



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


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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            9
 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  =   0.02


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


  energy-cutoff  :      500.00
  volume of cell :    28365.00
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.500000000  0.000000000     0.000000000  0.032786885  0.000000000
     0.000000000  0.000000000 31.000000000     0.000000000  0.000000000  0.032258065

  length of vectors
    30.000000000 30.500000000 31.000000000     0.033333333  0.032786885  0.032258065


 
 k-points in units of 2pi/SCALE and weight: K-Points                                
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: K-Points                                
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.29291881  0.30491803  0.32258065
   0.29291881  0.35081967  0.32258065
   0.33333334  0.37377049  0.32258065
   0.37374784  0.35081967  0.32258065
   0.37374784  0.30491803  0.32258065
   0.33333334  0.28196721  0.32258065
   0.26148208  0.36867213  0.32258065
   0.33333334  0.40947541  0.32258065
   0.40518458  0.36867213  0.32258065
   0.40518458  0.28706557  0.32258065
   0.33333334  0.24626230  0.32258065
   0.26148208  0.28706557  0.32258065
 
 position of ions in cartesian coordinates  (Angst):
   8.78756433  9.30000000 10.00000000
   8.78756433 10.70000000 10.00000000
  10.00000033 11.40000000 10.00000000
  11.21243533 10.70000000 10.00000000
  11.21243533  9.30000000 10.00000000
  10.00000033  8.60000000 10.00000000
   7.84446233 11.24450000 10.00000000
  10.00000033 12.48900000 10.00000000
  12.15553733 11.24450000 10.00000000
  12.15553733  8.75550000 10.00000000
  10.00000033  7.51100000 10.00000000
   7.84446233  8.75550000 10.00000000
 


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


 use parallel FFT for orbitals z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  360088

 maximum and minimum number of plane-waves per node :     60026    60007

 maximum number of plane-waves:    360088
 maximum index in each direction: 
   IXMAX=   54   IYMAX=   55   IZMAX=   56
   IXMIN=  -54   IYMIN=  -55   IZMIN=    0


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   427716. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      19205. kBytes
   fftplans  :     135801. kBytes
   grid      :     238866. kBytes
   one-center:          3. kBytes
   wavefun   :       3841. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =109   NGY =111   NGZ =113
  (NGX  =448   NGY  =448   NGZ  =480)
  gives a total of ****** points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      30.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          262 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.058
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0023: real time    0.0023


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


    POTLOK:  cpu time    2.3572: real time    2.3701
    SETDIJ:  cpu time    0.0014: real time    0.0016
     EDDAV:  cpu time    2.7740: real time    2.7808
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    5.1330: real time    5.1528

 eigenvalue-minimisations  :    72
 total energy-change (2. order) : 0.1870280E+03  (-0.5466428E+03)
 number of electron      30.0000000 magnetization 
 augmentation part       30.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2809.36143006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        91.27095356
  PAW double counting   =       663.93644290     -667.40614445
  entropy T*S    EENTRO =        -0.01077115
  eigenvalues    EBANDS =      -245.88463045
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       187.02796655 eV

  energy without entropy =      187.03873770  energy(sigma->0) =      187.03335213


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




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


     EDDAV:  cpu time    3.4702: real time    3.4804
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    3.4703: real time    3.4805

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1810867E+03  (-0.1798844E+03)
 number of electron      30.0000000 magnetization 
 augmentation part       30.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2809.36143006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        91.27095356
  PAW double counting   =       663.93644290     -667.40614445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -426.98206831
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         5.94129984 eV

  energy without entropy =        5.94129984  energy(sigma->0) =        5.94129984


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




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


     EDDAV:  cpu time    2.0593: real time    2.0680
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    2.0594: real time    2.0681

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7345762E+02  (-0.7341574E+02)
 number of electron      30.0000000 magnetization 
 augmentation part       30.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2809.36143006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        91.27095356
  PAW double counting   =       663.93644290     -667.40614445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.43968542
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.51631727 eV

  energy without entropy =      -67.51631727  energy(sigma->0) =      -67.51631727


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




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


     EDDAV:  cpu time    2.0582: real time    2.0685
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    2.0583: real time    2.0686

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1604814E+02  (-0.1604682E+02)
 number of electron      30.0000000 magnetization 
 augmentation part       30.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2809.36143006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        91.27095356
  PAW double counting   =       663.93644290     -667.40614445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.48782435
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.56445619 eV

  energy without entropy =      -83.56445619  energy(sigma->0) =      -83.56445619


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




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


     EDDAV:  cpu time    2.7623: real time    2.7739
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4757: real time    0.4769
    MIXING:  cpu time    0.0532: real time    0.0535
    --------------------------------------------
      LOOP:  cpu time    3.2913: real time    3.3044

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.6245306E+00  (-0.6244567E+00)
 number of electron      29.9999998 magnetization 
 augmentation part        0.8002987 magnetization 

 Broyden mixing:
  rms(total) = 0.14086E+01    rms(broyden)= 0.14084E+01
  rms(prec ) = 0.14688E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2809.36143006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        91.27095356
  PAW double counting   =       663.93644290     -667.40614445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.11235497
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.18898682 eV

  energy without entropy =      -84.18898682  energy(sigma->0) =      -84.18898682


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




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


    POTLOK:  cpu time    2.2323: real time    2.2420
    SETDIJ:  cpu time    0.0015: real time    0.0015
    EDDIAG:  cpu time    0.4905: real time    0.4918
  RMM-DIIS:  cpu time    2.2561: real time    2.2616
    ORTHCH:  cpu time    0.0086: real time    0.0086
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4646: real time    0.4657
    MIXING:  cpu time    0.0539: real time    0.0541
    --------------------------------------------
      LOOP:  cpu time    5.5078: real time    5.5256

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6202399E+01  (-0.8156939E+00)
 number of electron      29.9999999 magnetization 
 augmentation part        0.7521218 magnetization 

 Broyden mixing:
  rms(total) = 0.78516E+00    rms(broyden)= 0.78514E+00
  rms(prec ) = 0.81282E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8526
  1.8526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2872.42840520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.11350909
  PAW double counting   =      1243.23691619    -1247.32524244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -450.06691133
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -77.98658748 eV

  energy without entropy =      -77.98658748  energy(sigma->0) =      -77.98658748


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




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


    POTLOK:  cpu time    2.2314: real time    2.2412
    SETDIJ:  cpu time    0.0015: real time    0.0015
    EDDIAG:  cpu time    0.4904: real time    0.4916
  RMM-DIIS:  cpu time    2.1705: real time    2.1758
    ORTHCH:  cpu time    0.0085: real time    0.0086
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4649: real time    0.4660
    MIXING:  cpu time    0.0548: real time    0.0549
    --------------------------------------------
      LOOP:  cpu time    5.4221: real time    5.4398

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1826729E+01  (-0.7293213E+00)
 number of electron      29.9999999 magnetization 
 augmentation part        0.7032390 magnetization 

 Broyden mixing:
  rms(total) = 0.28691E+00    rms(broyden)= 0.28685E+00
  rms(prec ) = 0.29343E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0438
  2.0438  2.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2935.79920795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        97.32304662
  PAW double counting   =      2154.78053200    -2159.25552520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -387.69225055
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.15985888 eV

  energy without entropy =      -76.15985888  energy(sigma->0) =      -76.15985888


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




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


    POTLOK:  cpu time    2.2330: real time    2.2433
    SETDIJ:  cpu time    0.0018: real time    0.0018
    EDDIAG:  cpu time    0.4902: real time    0.4914
  RMM-DIIS:  cpu time    2.1868: real time    2.1922
    ORTHCH:  cpu time    0.0086: real time    0.0086
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4645: real time    0.4657
    MIXING:  cpu time    0.0560: real time    0.0561
    --------------------------------------------
      LOOP:  cpu time    5.4410: real time    5.4592

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1583999E+00  (-0.3378207E-01)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6998643 magnetization 

 Broyden mixing:
  rms(total) = 0.35775E-01    rms(broyden)= 0.35759E-01
  rms(prec ) = 0.45627E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7935
  1.2170  2.3059  1.8576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2943.12721290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        97.81199343
  PAW double counting   =      2493.48716524    -2497.76335977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -380.89359117
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.00145896 eV

  energy without entropy =      -76.00145896  energy(sigma->0) =      -76.00145896


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




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


    POTLOK:  cpu time    2.2345: real time    2.2461
    SETDIJ:  cpu time    0.0015: real time    0.0015
    EDDIAG:  cpu time    0.4911: real time    0.4923
  RMM-DIIS:  cpu time    2.1752: real time    2.1805
    ORTHCH:  cpu time    0.0085: real time    0.0085
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4648: real time    0.4659
    MIXING:  cpu time    0.0566: real time    0.0567
    --------------------------------------------
      LOOP:  cpu time    5.4324: real time    5.4517

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1797309E-01  (-0.4193593E-02)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6969705 magnetization 

 Broyden mixing:
  rms(total) = 0.23938E-01    rms(broyden)= 0.23935E-01
  rms(prec ) = 0.31618E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0240
  0.9902  2.6445  2.6445  1.8169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2949.21690564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.01591845
  PAW double counting   =      2546.39088369    -2550.67195819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -374.98497039
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.98348587 eV

  energy without entropy =      -75.98348587  energy(sigma->0) =      -75.98348587


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




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


    POTLOK:  cpu time    2.2367: real time    2.2477
    SETDIJ:  cpu time    0.0016: real time    0.0016
    EDDIAG:  cpu time    0.4900: real time    0.4912
  RMM-DIIS:  cpu time    2.1844: real time    2.1897
    ORTHCH:  cpu time    0.0085: real time    0.0085
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4647: real time    0.4658
    MIXING:  cpu time    0.0583: real time    0.0584
    --------------------------------------------
      LOOP:  cpu time    5.4442: real time    5.4630

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7994528E-02  (-0.3815419E-02)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6947903 magnetization 

 Broyden mixing:
  rms(total) = 0.20879E-01    rms(broyden)= 0.20877E-01
  rms(prec ) = 0.23814E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8969
  0.9863  2.6090  2.3833  1.7530  1.7530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2956.71397149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.11220614
  PAW double counting   =      2517.21879386    -2521.50035265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -367.57571342
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.97549134 eV

  energy without entropy =      -75.97549134  energy(sigma->0) =      -75.97549134


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




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


    POTLOK:  cpu time    2.2449: real time    2.2515
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.4976: real time    0.4989
  RMM-DIIS:  cpu time    2.1713: real time    2.1766
    ORTHCH:  cpu time    0.0086: real time    0.0086
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4649: real time    0.4660
    MIXING:  cpu time    0.0596: real time    0.0598
    --------------------------------------------
      LOOP:  cpu time    5.4483: real time    5.4627

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1666296E-02  (-0.1210860E-02)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6953790 magnetization 

 Broyden mixing:
  rms(total) = 0.16025E-01    rms(broyden)= 0.16024E-01
  rms(prec ) = 0.18535E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1797
  4.7351  2.5518  2.1429  1.6143  1.0170  1.0170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2956.95947561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.12133460
  PAW double counting   =      2534.88885438    -2539.14636557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -367.36505166
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.97715764 eV

  energy without entropy =      -75.97715764  energy(sigma->0) =      -75.97715764


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




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


    POTLOK:  cpu time    2.2410: real time    2.2513
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.4974: real time    0.4986
  RMM-DIIS:  cpu time    2.1671: real time    2.1723
    ORTHCH:  cpu time    0.0085: real time    0.0085
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4643: real time    0.4654
    MIXING:  cpu time    0.0618: real time    0.0619
    --------------------------------------------
      LOOP:  cpu time    5.4414: real time    5.4595

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4615761E-02  (-0.8697317E-03)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6944232 magnetization 

 Broyden mixing:
  rms(total) = 0.53988E-02    rms(broyden)= 0.53982E-02
  rms(prec ) = 0.66085E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0747
  4.7659  2.3849  2.2274  1.6391  1.6391  0.9334  0.9334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2961.64820722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.18800546
  PAW double counting   =      2512.45207317    -2516.72387829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -362.73331274
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.98177340 eV

  energy without entropy =      -75.98177340  energy(sigma->0) =      -75.98177340


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




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


    POTLOK:  cpu time    2.2398: real time    2.2499
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.4979: real time    0.4991
  RMM-DIIS:  cpu time    2.1744: real time    2.1797
    ORTHCH:  cpu time    0.0087: real time    0.0087
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4644: real time    0.4655
    MIXING:  cpu time    0.0635: real time    0.0637
    --------------------------------------------
      LOOP:  cpu time    5.4501: real time    5.4680

 eigenvalue-minimisations  :    45
 total energy-change (2. order) :-0.5586641E-02  (-0.1494618E-03)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6939436 magnetization 

 Broyden mixing:
  rms(total) = 0.62623E-02    rms(broyden)= 0.62619E-02
  rms(prec ) = 0.70951E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3136
  6.1553  3.4019  2.3109  2.2126  1.4495  1.0509  1.0509  0.8766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2962.36493270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.19403815
  PAW double counting   =      2515.60310750    -2519.87561868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -362.02750052
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.98736004 eV

  energy without entropy =      -75.98736004  energy(sigma->0) =      -75.98736004


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




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


    POTLOK:  cpu time    2.2425: real time    2.2531
    SETDIJ:  cpu time    0.0012: real time    0.0013
    EDDIAG:  cpu time    0.4985: real time    0.4997
  RMM-DIIS:  cpu time    2.1962: real time    2.2016
    ORTHCH:  cpu time    0.0084: real time    0.0085
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4647: real time    0.4658
    MIXING:  cpu time    0.0661: real time    0.0663
    --------------------------------------------
      LOOP:  cpu time    5.4778: real time    5.4964

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9643814E-02  (-0.3347575E-03)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6942667 magnetization 

 Broyden mixing:
  rms(total) = 0.39930E-02    rms(broyden)= 0.39925E-02
  rms(prec ) = 0.42761E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2267
  6.0584  3.7149  2.4898  2.0832  1.4544  1.4544  1.0234  0.8807  0.8807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2962.59581517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.17258343
  PAW double counting   =      2518.74609654    -2523.01075054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.79266433
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.99700386 eV

  energy without entropy =      -75.99700386  energy(sigma->0) =      -75.99700386


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




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


    POTLOK:  cpu time    2.2444: real time    2.2547
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.4976: real time    0.4988
  RMM-DIIS:  cpu time    1.8302: real time    1.8347
    ORTHCH:  cpu time    0.0086: real time    0.0086
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4645: real time    0.4656
    MIXING:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time    5.1159: real time    5.1331

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.1773967E-02  (-0.2851518E-04)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6942127 magnetization 

 Broyden mixing:
  rms(total) = 0.26116E-02    rms(broyden)= 0.26116E-02
  rms(prec ) = 0.28078E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3948
  7.3043  4.2867  2.5868  2.1355  2.1355  1.6213  0.9977  1.0184  1.0184  0.8433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2962.79327854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.17342422
  PAW double counting   =      2519.38583855    -2523.65210222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.59620604
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.99877782 eV

  energy without entropy =      -75.99877782  energy(sigma->0) =      -75.99877782


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




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


    POTLOK:  cpu time    2.2575: real time    2.2680
    SETDIJ:  cpu time    0.0015: real time    0.0015
    EDDIAG:  cpu time    0.4964: real time    0.4976
  RMM-DIIS:  cpu time    2.0897: real time    2.0948
    ORTHCH:  cpu time    0.0086: real time    0.0086
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4649: real time    0.4660
    MIXING:  cpu time    0.0717: real time    0.0718
    --------------------------------------------
      LOOP:  cpu time    5.3904: real time    5.4085

 eigenvalue-minimisations  :    43
 total energy-change (2. order) :-0.2100508E-02  (-0.4960759E-04)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6940427 magnetization 

 Broyden mixing:
  rms(total) = 0.77622E-03    rms(broyden)= 0.77589E-03
  rms(prec ) = 0.91524E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4507
  7.5915  5.0696  2.6399  2.2430  2.0707  2.0707  1.1989  1.1989  0.9510  0.9510
  0.9728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2963.06807059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.17232720
  PAW double counting   =      2518.05768799    -2522.32589443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.32047470
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.00087833 eV

  energy without entropy =      -76.00087833  energy(sigma->0) =      -76.00087833


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




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


    POTLOK:  cpu time    2.2428: real time    2.2534
    SETDIJ:  cpu time    0.0016: real time    0.0016
    EDDIAG:  cpu time    0.4968: real time    0.4980
  RMM-DIIS:  cpu time    1.7137: real time    1.7179
    ORTHCH:  cpu time    0.0086: real time    0.0086
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4649: real time    0.4661
    MIXING:  cpu time    0.0752: real time    0.0754
    --------------------------------------------
      LOOP:  cpu time    5.0038: real time    5.0211

 eigenvalue-minimisations  :    33
 total energy-change (2. order) :-0.7976283E-03  (-0.1196387E-04)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6940915 magnetization 

 Broyden mixing:
  rms(total) = 0.88331E-03    rms(broyden)= 0.88331E-03
  rms(prec ) = 0.94178E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4303
  7.9283  5.4077  2.8969  2.3427  2.0927  1.8003  1.8003  1.0568  1.0568  1.0202
  0.9283  0.8326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2962.91144520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.16618752
  PAW double counting   =      2517.91776546    -2522.18454729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.47318267
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.00167596 eV

  energy without entropy =      -76.00167596  energy(sigma->0) =      -76.00167596


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




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


    POTLOK:  cpu time    2.2409: real time    2.2510
    SETDIJ:  cpu time    0.0015: real time    0.0015
    EDDIAG:  cpu time    0.4956: real time    0.4968
  RMM-DIIS:  cpu time    1.6389: real time    1.6429
    ORTHCH:  cpu time    0.0085: real time    0.0085
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4646: real time    0.4657
    MIXING:  cpu time    0.0779: real time    0.0780
    --------------------------------------------
      LOOP:  cpu time    4.9280: real time    4.9447

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2215652E-03  (-0.2377920E-05)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6940731 magnetization 

 Broyden mixing:
  rms(total) = 0.21723E-03    rms(broyden)= 0.21722E-03
  rms(prec ) = 0.27281E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4962
  8.2312  5.7565  3.6237  2.5467  2.2736  1.8294  1.8294  1.1845  1.1845  0.8951
  1.0528  1.0528  0.9906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2962.99951092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.16739849
  PAW double counting   =      2517.35989892    -2521.62749239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.38573783
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.00189752 eV

  energy without entropy =      -76.00189752  energy(sigma->0) =      -76.00189752


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




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


    POTLOK:  cpu time    2.2336: real time    2.2443
    SETDIJ:  cpu time    0.0017: real time    0.0017
    EDDIAG:  cpu time    0.4963: real time    0.4976
  RMM-DIIS:  cpu time    1.7128: real time    1.7170
    ORTHCH:  cpu time    0.0085: real time    0.0085
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4649: real time    0.4660
    MIXING:  cpu time    0.0825: real time    0.0827
    --------------------------------------------
      LOOP:  cpu time    5.0005: real time    5.0180

 eigenvalue-minimisations  :    29
 total energy-change (2. order) :-0.2146105E-03  (-0.2043270E-05)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6940408 magnetization 

 Broyden mixing:
  rms(total) = 0.34346E-03    rms(broyden)= 0.34345E-03
  rms(prec ) = 0.36007E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4830
  8.6212  5.9416  3.9755  2.6673  2.2417  1.9643  1.6845  1.6845  1.1476  1.0271
  1.0271  0.9486  0.9154  0.9154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2963.06005797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.16845882
  PAW double counting   =      2517.04911810    -2521.31708591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.32609139
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.00211213 eV

  energy without entropy =      -76.00211213  energy(sigma->0) =      -76.00211213


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




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


    POTLOK:  cpu time    2.2356: real time    2.2459
    SETDIJ:  cpu time    0.0014: real time    0.0014
    EDDIAG:  cpu time    0.4953: real time    0.4966
  RMM-DIIS:  cpu time    1.5067: real time    1.5104
    ORTHCH:  cpu time    0.0085: real time    0.0085
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2476: real time    4.2629

 eigenvalue-minimisations  :    22
 total energy-change (2. order) :-0.4985853E-04  (-0.3456305E-06)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6940408 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2196.52865470
  -Hartree energ DENC   =     -2963.05893645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.16829206
  PAW double counting   =      2517.14399691    -2521.41178203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.32727868
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.00216199 eV

  energy without entropy =      -76.00216199  energy(sigma->0) =      -76.00216199


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201
  (the norm of the test charge is              1.0000)
       1 -58.7695       2 -58.7697       3 -58.7695       4 -58.7695       5 -58.7696
       6 -58.7696       7 -42.1210       8 -42.1211       9 -42.1211      10 -42.1211
      11 -42.1211      12 -42.1210
 
 
 
 E-fermi :  -6.1795     XC(G=0):  -0.1100     alpha+bet : -0.0270


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1408      2.00000
      2     -18.3798      2.00000
      3     -18.3797      2.00000
      4     -14.7747      2.00000
      5     -14.7747      2.00000
      6     -12.8267      2.00000
      7     -11.1737      2.00000
      8     -10.8242      2.00000
      9     -10.1744      2.00000
     10     -10.1744      2.00000
     11      -9.0244      2.00000
     12      -8.1928      2.00000
     13      -8.1928      2.00000
     14      -6.3153      2.00000
     15      -6.3153      2.00000
     16      -1.2406      0.00000
     17      -1.2403      0.00000
     18      -0.5060      0.00000
     19      -0.0384      0.00000
     20      -0.0377      0.00000
     21       0.0108      0.00000
     22       0.1028      0.00000
     23       0.1303      0.00000
     24       0.2656      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
 10.255  13.638   0.000  -0.000   0.000  -0.001   0.000  -0.002
 13.638  18.136   0.000  -0.000   0.001  -0.002   0.000  -0.003
  0.000   0.000  -4.379  -0.000   0.000   8.565   0.000  -0.000
 -0.000  -0.000  -0.000  -4.372   0.000   0.000   8.557  -0.000
  0.000   0.001   0.000   0.000  -4.378  -0.000  -0.000   8.564
 -0.001  -0.002   8.565   0.000  -0.000 -18.891  -0.000   0.000
  0.000   0.000   0.000   8.557  -0.000  -0.000 -18.886   0.000
 -0.002  -0.003  -0.000  -0.000   8.564   0.000   0.000 -18.890
 total augmentation occupancy for first ion, spin component:           1
  7.806  -3.383   0.116  -0.000   0.202   0.023   0.000   0.040
 -3.383   1.509  -0.074  -0.000  -0.128  -0.014  -0.000  -0.024
  0.116  -0.074   1.823  -0.000  -0.044   0.165   0.000  -0.008
 -0.000  -0.000  -0.000   1.145   0.000  -0.000   0.066   0.000
  0.202  -0.128  -0.044   0.000   1.773  -0.008   0.000   0.156
  0.023  -0.014   0.165  -0.000  -0.008   0.016   0.000  -0.001
  0.000  -0.000   0.000   0.066   0.000   0.000   0.004   0.000
  0.040  -0.024  -0.008   0.000   0.156  -0.001   0.000   0.015


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.868   1.766   0.000   2.634
    2        0.868   1.766   0.000   2.634
    3        0.868   1.766   0.000   2.634
    4        0.868   1.766   0.000   2.634
    5        0.868   1.766   0.000   2.634
    6        0.868   1.766   0.000   2.634
    7        0.648   0.046   0.000   0.694
    8        0.648   0.046   0.000   0.694
    9        0.648   0.046   0.000   0.694
   10        0.648   0.046   0.000   0.694
   11        0.648   0.046   0.000   0.694
   12        0.648   0.046   0.000   0.694
--------------------------------------------------
tot          9.097  10.871   0.000  19.968
 
    CHARGE:  cpu time    0.4647: real time    0.4658
    FORLOC:  cpu time    0.1915: real time    0.1920
    FORNL :  cpu time    0.1388: real time    0.1392
    STRESS:  cpu time    0.9946: real time    0.9971
    FORCOR:  cpu time    2.3433: real time    2.3490
    FORHAR:  cpu time    0.7170: real time    0.7189
    MIXING:  cpu time    0.0851: real time    0.0853
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.14578     0.14578     0.14578
  Ewald    1209.29142  1199.35865  -212.12111    -0.00000     0.00000    -0.00000
  Hartree  1268.07152  1258.17384   436.78773    -0.00008     0.00001     0.00001
  E(xc)    -106.74025  -106.74025  -109.98654    -0.00000    -0.00000    -0.00000
  Local   -2742.83857 -2723.00858  -548.25056     0.00005    -0.00001    -0.00001
  n-local   -39.16315   -39.16317   -35.14308     0.00000     0.00000     0.00000
  augment    -1.52067    -1.52046    -1.26559    -0.00001    -0.00006    -0.00012
  Kinetic   412.48329   412.48328   469.68209    -0.00000    -0.00001    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.27062    -0.27092    -0.15127    -0.00004    -0.00007    -0.00013
  in kB      -0.01529    -0.01530    -0.00854    -0.00000    -0.00000    -0.00001
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :    28365.00
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.500000000  0.000000000     0.000000000  0.032786885  0.000000000
     0.000000000  0.000000000 31.000000000     0.000000000  0.000000000  0.032258065

  length of vectors
    30.000000000 30.500000000 31.000000000     0.033333333  0.032786885  0.032258065


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.892E+02 -.137E-04   -.155E+03 -.896E+02 0.403E-17   0.804E+00 0.464E+00 -.387E-04   0.331E-02 0.177E-02 0.949E-05
   0.154E+03 -.892E+02 -.222E-05   -.155E+03 0.896E+02 0.865E-18   0.804E+00 -.464E+00 -.546E-04   0.342E-02 -.190E-02 0.587E-05
   0.240E-04 -.178E+03 -.129E-04   -.113E-03 0.179E+03 0.302E-17   -.214E-03 -.928E+00 -.505E-05   0.215E-03 -.376E-02 0.807E-05
   -.154E+03 -.892E+02 0.623E-05   0.155E+03 0.896E+02 -.475E-17   -.804E+00 -.464E+00 -.927E-04   -.334E-02 -.178E-02 0.142E-08
   -.154E+03 0.892E+02 -.696E-05   0.155E+03 -.896E+02 0.325E-17   -.804E+00 0.464E+00 0.272E-05   -.325E-02 0.198E-02 0.768E-05
   0.153E-03 0.178E+03 -.988E-05   -.113E-03 -.179E+03 -.393E-17   -.168E-03 0.928E+00 -.313E-04   -.660E-04 0.379E-02 0.636E-05
   0.695E+02 -.401E+02 -.356E-05   -.746E+02 0.431E+02 0.853E-18   0.501E+01 -.289E+01 0.403E-04   0.534E-03 -.303E-03 -.711E-06
   -.953E-05 -.803E+02 -.195E-05   0.741E-07 0.861E+02 0.251E-18   0.389E-04 -.579E+01 -.707E-05   0.223E-04 -.680E-03 -.675E-06
   -.695E+02 -.401E+02 -.699E-06   0.746E+02 0.431E+02 0.279E-17   -.501E+01 -.289E+01 -.787E-05   -.575E-03 -.321E-03 -.362E-05
   -.695E+02 0.401E+02 -.349E-05   0.746E+02 -.431E+02 0.128E-17   -.501E+01 0.289E+01 -.208E-04   -.550E-03 0.327E-03 0.193E-05
   0.150E-05 0.803E+02 -.302E-05   0.741E-07 -.861E+02 -.940E-18   0.586E-04 0.579E+01 0.623E-05   -.461E-05 0.632E-03 0.688E-06
   0.695E+02 0.401E+02 -.653E-05   -.746E+02 -.431E+02 -.276E-18   0.501E+01 0.289E+01 0.312E-04   0.574E-03 0.316E-03 0.343E-05
 -----------------------------------------------------------------------------------------------
   -.696E-04 -.247E-04 -.587E-04   0.000E+00 -.497E-13 0.646E-17   -.532E-03 -.196E-03 -.178E-03   0.302E-03 0.670E-04 0.385E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.78756      9.30000     10.00000         0.141623      0.081921     -0.000026
      8.78756     10.70000     10.00000         0.141681     -0.081991     -0.000034
     10.00000     11.40000     10.00000        -0.000063     -0.163669      0.000007
     11.21244     10.70000     10.00000        -0.141709     -0.081998     -0.000070
     11.21244      9.30000     10.00000        -0.141784      0.082073      0.000020
     10.00000      8.60000     10.00000        -0.000169      0.163387     -0.000018
      7.84446     11.24450     10.00000        -0.064578      0.037456      0.000052
     10.00000     12.48900     10.00000         0.000077      0.074770      0.000007
     12.15554     11.24450     10.00000         0.064679      0.037388      0.000004
     12.15554      8.75550     10.00000         0.064744     -0.037377     -0.000006
     10.00000      7.51100     10.00000         0.000081     -0.074515      0.000020
      7.84446      8.75550     10.00000        -0.064582     -0.037444      0.000045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000300     -0.000153     -0.000198


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.00216199 eV

  energy  without entropy=      -76.00216199  energy(sigma->0) =      -76.00216199
 


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


    POTLOK:  cpu time    2.2401: real time    2.2457


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


 stress matrix after NEB project (eV)
     -0.27062     -0.00004     -0.00013
     -0.00004     -0.27092     -0.00007
     -0.00013     -0.00007     -0.15127
  FORCES: max atom, RMS     0.163825    0.127197
  FORCE total and by dimension    0.440624    0.163669
  Stress total and by dimension    0.411727    0.270920
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.562E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.5861: real time    0.5916
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0992: real time    0.0995
     LOOP+:  cpu time  102.6333: real time  102.9879


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


    POTLOK:  cpu time    2.2365: real time    2.2440
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    2.7656: real time    2.7724
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4643: real time    0.4654
    MIXING:  cpu time    0.0532: real time    0.0533
    --------------------------------------------
      LOOP:  cpu time    5.5211: real time    5.5365

 eigenvalue-minimisations  :    72
 total energy-change (2. order) : 0.2036508E-02  (-0.4566848E-01)
 number of electron      30.0000000 magnetization 
 augmentation part        0.6941382 magnetization 

 Broyden mixing:
  rms(total) = 0.16634E-01    rms(broyden)= 0.16614E-01
  rms(prec ) = 0.17033E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2200.53480440
  -Hartree energ DENC   =     -2966.87956001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.19109965
  PAW double counting   =      2517.38595222    -2521.65352553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.53373786
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.00007563 eV

  energy without entropy =      -76.00007563  energy(sigma->0) =      -76.00007563


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




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


    POTLOK:  cpu time    2.2318: real time    2.2417
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.4980: real time    0.4993
  RMM-DIIS:  cpu time    2.1940: real time    2.1994
    ORTHCH:  cpu time    0.0084: real time    0.0085
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4648: real time    0.4660
    MIXING:  cpu time    0.0542: real time    0.0544
    --------------------------------------------
      LOOP:  cpu time    5.4528: real time    5.4706

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2520056E-03  (-0.8851124E-03)
 number of electron      30.0000000 magnetization 
 augmentation part        0.6945100 magnetization 

 Broyden mixing:
  rms(total) = 0.11402E-01    rms(broyden)= 0.11400E-01
  rms(prec ) = 0.11680E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8192
  1.8192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2200.53480440
  -Hartree energ DENC   =     -2967.06672164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.18962527
  PAW double counting   =      2522.11052829    -2526.37914842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.34430703
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.00032763 eV

  energy without entropy =      -76.00032763  energy(sigma->0) =      -76.00032763


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




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


    POTLOK:  cpu time    2.2310: real time    2.2416
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.4979: real time    0.4991
  RMM-DIIS:  cpu time    2.1733: real time    2.1786
    ORTHCH:  cpu time    0.0084: real time    0.0084
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4650: real time    0.4661
    MIXING:  cpu time    0.0547: real time    0.0549
    --------------------------------------------
      LOOP:  cpu time    5.4317: real time    5.4502

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1692292E-03  (-0.1713357E-03)
 number of electron      30.0000000 magnetization 
 augmentation part        0.6944050 magnetization 

 Broyden mixing:
  rms(total) = 0.28167E-02    rms(broyden)= 0.28158E-02
  rms(prec ) = 0.29025E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5553
  1.0247  2.0858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2200.53480440
  -Hartree energ DENC   =     -2967.18257211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.18419911
  PAW double counting   =      2526.48412698    -2530.75414383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.22146447
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.00015840 eV

  energy without entropy =      -76.00015840  energy(sigma->0) =      -76.00015840


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




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


    POTLOK:  cpu time    2.2307: real time    2.2414
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.4984: real time    0.4996
  RMM-DIIS:  cpu time    1.7366: real time    1.7409
    ORTHCH:  cpu time    0.0084: real time    0.0085
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.4755: real time    4.4917

 eigenvalue-minimisations  :    33
 total energy-change (2. order) : 0.9240886E-05  (-0.3447214E-05)
 number of electron      30.0000000 magnetization 
 augmentation part        0.6944050 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2200.53480440
  -Hartree energ DENC   =     -2967.10125353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.18166813
  PAW double counting   =      2527.73676982    -2532.00625775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.30077174
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.00014916 eV

  energy without entropy =      -76.00014916  energy(sigma->0) =      -76.00014916


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201
  (the norm of the test charge is              1.0000)
       1 -58.7638       2 -58.7638       3 -58.7638       4 -58.7638       5 -58.7638
       6 -58.7638       7 -42.0597       8 -42.0599       9 -42.0598      10 -42.0598
      11 -42.0600      12 -42.0598
 
 
 
 E-fermi :  -6.1957     XC(G=0):  -0.0912     alpha+bet : -0.0270


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1959      2.00000
      2     -18.3926      2.00000
      3     -18.3926      2.00000
      4     -14.7607      2.00000
      5     -14.7606      2.00000
      6     -12.8208      2.00000
      7     -11.0957      2.00000
      8     -10.8555      2.00000
      9     -10.1588      2.00000
     10     -10.1588      2.00000
     11      -9.0634      2.00000
     12      -8.1689      2.00000
     13      -8.1687      2.00000
     14      -6.3287      2.00000
     15      -6.3286      2.00000
     16      -1.2133      0.00000
     17      -1.2132      0.00000
     18      -0.5127      0.00000
     19      -0.0262      0.00000
     20      -0.0257      0.00000
     21       0.0012      0.00000
     22       0.1155      0.00000
     23       0.1396      0.00000
     24       0.1542      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
 10.254  13.638   0.000   0.000   0.001  -0.001  -0.000  -0.003
 13.638  18.136   0.000   0.000   0.001  -0.002  -0.000  -0.003
  0.000   0.000  -4.379  -0.000   0.001   8.564   0.000  -0.001
  0.000   0.000  -0.000  -4.372   0.000   0.000   8.556  -0.000
  0.001   0.001   0.001   0.000  -4.378  -0.001  -0.000   8.563
 -0.001  -0.002   8.564   0.000  -0.001 -18.889  -0.000   0.001
 -0.000  -0.000   0.000   8.556  -0.000  -0.000 -18.883   0.000
 -0.003  -0.003  -0.001  -0.000   8.563   0.001   0.000 -18.888
 total augmentation occupancy for first ion, spin component:           1
  7.843  -3.406   0.128   0.000   0.222   0.025   0.000   0.043
 -3.406   1.522  -0.079  -0.000  -0.138  -0.015  -0.000  -0.025
  0.128  -0.079   1.831  -0.000  -0.052   0.166  -0.000  -0.009
  0.000  -0.000  -0.000   1.149  -0.000  -0.000   0.066  -0.000
  0.222  -0.138  -0.052  -0.000   1.772  -0.009  -0.000   0.156
  0.025  -0.015   0.166  -0.000  -0.009   0.016  -0.000  -0.001
  0.000  -0.000  -0.000   0.066  -0.000  -0.000   0.004  -0.000
  0.043  -0.025  -0.009  -0.000   0.156  -0.001  -0.000   0.015


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.869   1.770   0.000   2.638
    2        0.869   1.770   0.000   2.638
    3        0.869   1.770   0.000   2.638
    4        0.869   1.770   0.000   2.638
    5        0.869   1.770   0.000   2.638
    6        0.869   1.770   0.000   2.638
    7        0.643   0.044   0.000   0.687
    8        0.643   0.044   0.000   0.687
    9        0.643   0.044   0.000   0.687
   10        0.643   0.044   0.000   0.687
   11        0.643   0.044   0.000   0.687
   12        0.643   0.044   0.000   0.687
--------------------------------------------------
tot          9.070  10.882   0.000  19.952
 
    CHARGE:  cpu time    0.4641: real time    0.4652
    FORLOC:  cpu time    0.1910: real time    0.1915
    FORNL :  cpu time    0.1391: real time    0.1395
    STRESS:  cpu time    0.9979: real time    1.0004
    FORCOR:  cpu time    2.3431: real time    2.3488
    FORHAR:  cpu time    0.7144: real time    0.7161
    MIXING:  cpu time    0.0554: real time    0.0555
    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     0.14578     0.14578     0.14578
  Ewald    1211.28724  1201.36506  -212.11755     0.00057    -0.00014    -0.00016
  Hartree  1269.49632  1259.60072   437.72742     0.00028    -0.00010    -0.00007
  E(xc)    -106.74356  -106.74354  -109.99963     0.00000    -0.00000    -0.00000
  Local   -2746.21526 -2726.39459  -549.39243    -0.00087     0.00024     0.00021
  n-local   -39.06174   -39.06132   -35.09265    -0.00002     0.00000     0.00000
  augment    -1.53529    -1.53507    -1.27879    -0.00001    -0.00005    -0.00014
  Kinetic   412.51920   412.51679   469.81610    -0.00002    -0.00001     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10730    -0.10616    -0.19176    -0.00008    -0.00006    -0.00013
  in kB      -0.00606    -0.00600    -0.01083    -0.00000    -0.00000    -0.00001
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :    28365.00
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.500000000  0.000000000     0.000000000  0.032786885  0.000000000
     0.000000000  0.000000000 31.000000000     0.000000000  0.000000000  0.032258065

  length of vectors
    30.000000000 30.500000000 31.000000000     0.033333333  0.032786885  0.032258065


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.156E+03 0.900E+02 0.137E-03   -.157E+03 -.906E+02 -.138E-03   0.659E+00 0.380E+00 -.322E-04   0.292E-01 0.174E-01 0.367E-05
   0.156E+03 -.900E+02 0.256E-03   -.157E+03 0.906E+02 -.262E-03   0.659E+00 -.380E+00 -.449E-04   0.292E-01 -.176E-01 -.123E-05
   -.837E-04 -.180E+03 -.277E-03   0.435E-04 0.181E+03 0.297E-03   -.256E-03 -.760E+00 -.600E-04   0.107E-03 -.344E-01 -.421E-05
   -.156E+03 -.900E+02 0.576E-03   0.157E+03 0.906E+02 -.593E-03   -.659E+00 -.380E+00 -.420E-04   -.292E-01 -.174E-01 0.622E-07
   -.156E+03 0.900E+02 -.384E-03   0.157E+03 -.906E+02 0.393E-03   -.659E+00 0.380E+00 -.529E-04   -.292E-01 0.175E-01 0.716E-05
   -.530E-03 0.180E+03 0.110E-03   0.689E-03 -.181E+03 -.116E-03   0.105E-03 0.760E+00 -.965E-05   -.126E-03 0.344E-01 0.106E-04
   0.693E+02 -.400E+02 -.135E-03   -.741E+02 0.428E+02 0.142E-03   0.492E+01 -.284E+01 0.243E-04   0.473E-02 -.289E-02 -.223E-06
   -.191E-03 -.800E+02 -.189E-04   0.189E-03 0.855E+02 0.198E-04   0.116E-04 -.568E+01 -.603E-05   0.307E-04 -.547E-02 -.839E-06
   -.693E+02 -.400E+02 -.913E-04   0.741E+02 0.428E+02 0.943E-04   -.492E+01 -.284E+01 -.251E-04   -.475E-02 -.287E-02 0.175E-06
   -.693E+02 0.400E+02 0.167E-04   0.741E+02 -.428E+02 -.204E-04   -.492E+01 0.284E+01 -.127E-04   -.473E-02 0.289E-02 0.106E-05
   -.342E-03 0.800E+02 -.623E-04   0.365E-03 -.855E+02 0.632E-04   0.287E-04 0.568E+01 -.314E-05   -.326E-04 0.547E-02 0.152E-05
   0.693E+02 0.400E+02 -.118E-03   -.741E+02 -.428E+02 0.120E-03   0.492E+01 0.284E+01 0.205E-04   0.475E-02 0.287E-02 0.255E-06
 -----------------------------------------------------------------------------------------------
   -.330E-03 -.343E-03 0.945E-05   0.114E-12 -.568E-13 0.344E-17   -.792E-04 0.384E-03 -.244E-03   -.114E-04 -.486E-04 0.180E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.79166      9.30237     10.00000        -0.241403     -0.139997     -0.000011
      8.79167     10.69763     10.00000        -0.241519      0.140125     -0.000035
     10.00000     11.39526     10.00000        -0.000155      0.279026     -0.000026
     11.20833     10.69763     10.00000         0.241401      0.140111     -0.000040
     11.20833      9.30238     10.00000         0.241454     -0.140417     -0.000019
     10.00000      8.60473     10.00000         0.000173     -0.278580      0.000013
      7.84259     11.24558     10.00000         0.126406     -0.072959      0.000049
     10.00000     12.49116     10.00000         0.000076     -0.145749      0.000012
     12.15741     11.24558     10.00000        -0.126420     -0.073023     -0.000004
     12.15741      8.75442     10.00000        -0.126439      0.073111      0.000003
     10.00000      7.50884     10.00000         0.000054      0.145424      0.000017
      7.84259      8.75442     10.00000         0.126371      0.072928      0.000042
 -----------------------------------------------------------------------------------
    total drift:                               -0.000420     -0.000008     -0.000216


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.00014916 eV

  energy  without entropy=      -76.00014916  energy(sigma->0) =      -76.00014916
 
 d Force =-0.2101487E-02[-0.982E-02, 0.562E-02]  d Energy =-0.2012831E-02-0.887E-04
 d Force =-0.4006146E+01[-0.404E+01,-0.397E+01]  d Ewald  =-0.4006150E+01 0.374E-05


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


    POTLOK:  cpu time    2.2386: real time    2.2457


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


 stress matrix after NEB project (eV)
     -0.10730     -0.00008     -0.00013
     -0.00008     -0.10616     -0.00006
     -0.00013     -0.00006     -0.19176
  FORCES: max atom, RMS     0.279315    0.222646
  FORCE total and by dimension    0.771267    0.279026
  Stress total and by dimension    0.244041    0.191762
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.172E-01   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3635
 eigenvalue spectrum of G is  0.3635


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


    WAVPRE:  cpu time    0.5866: real time    0.5903
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0992: real time    0.0995
     LOOP+:  cpu time   28.7194: real time   28.8171


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


    POTLOK:  cpu time    2.2326: real time    2.2425
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    2.4085: real time    2.4144
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4647: real time    0.4658
    MIXING:  cpu time    0.0528: real time    0.0529
    --------------------------------------------
      LOOP:  cpu time    5.1606: real time    5.1776

 eigenvalue-minimisations  :    60
 total energy-change (2. order) :-0.3065602E-02  (-0.1753134E-01)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6946037 magnetization 

 Broyden mixing:
  rms(total) = 0.10157E-01    rms(broyden)= 0.10145E-01
  rms(prec ) = 0.10389E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2198.14449107
  -Hartree energ DENC   =     -2964.67021034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.16631903
  PAW double counting   =      2528.96744848    -2533.23625959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.32990416
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.00322401 eV

  energy without entropy =      -76.00322401  energy(sigma->0) =      -76.00322401


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




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


    POTLOK:  cpu time    2.2351: real time    2.2454
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.4962: real time    0.4975
  RMM-DIIS:  cpu time    2.2136: real time    2.2190
    ORTHCH:  cpu time    0.0085: real time    0.0085
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4647: real time    0.4658
    MIXING:  cpu time    0.0541: real time    0.0542
    --------------------------------------------
      LOOP:  cpu time    5.4735: real time    5.4918

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1041723E-03  (-0.3349855E-03)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6943220 magnetization 

 Broyden mixing:
  rms(total) = 0.71866E-02    rms(broyden)= 0.71855E-02
  rms(prec ) = 0.73552E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8466
  1.8466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2198.14449107
  -Hartree energ DENC   =     -2964.58624449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.16844549
  PAW double counting   =      2526.93821569    -2531.20678425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.41634320
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.00332818 eV

  energy without entropy =      -76.00332818  energy(sigma->0) =      -76.00332818


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




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


    POTLOK:  cpu time    2.2378: real time    2.2472
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.4978: real time    0.4990
  RMM-DIIS:  cpu time    2.0535: real time    2.0585
    ORTHCH:  cpu time    0.0084: real time    0.0085
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.7989: real time    4.8146

 eigenvalue-minimisations  :    43
 total energy-change (2. order) : 0.6115942E-04  (-0.6039524E-04)
 number of electron      29.9999999 magnetization 
 augmentation part        0.6943220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14578221
  Ewald energy   TEWEN  =      2198.14449107
  -Hartree energ DENC   =     -2964.53728678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.17284789
  PAW double counting   =      2524.28202844    -2528.55009673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.47014241
  atomic energy  EATOM  =       957.80910930
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.00326702 eV

  energy without entropy =      -76.00326702  energy(sigma->0) =      -76.00326702


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201
  (the norm of the test charge is              1.0000)
       1 -58.7743       2 -58.7743       3 -58.7741       4 -58.7743       5 -58.7742
       6 -58.7741       7 -42.0990       8 -42.0992       9 -42.0991      10 -42.0991
      11 -42.0992      12 -42.0991
 
 
 
 E-fermi :  -6.1916     XC(G=0):  -0.0868     alpha+bet : -0.0270


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1686      2.00000
      2     -18.3904      2.00000
      3     -18.3903      2.00000
      4     -14.7741      2.00000
      5     -14.7740      2.00000
      6     -12.8297      2.00000
      7     -11.1478      2.00000
      8     -10.8410      2.00000
      9     -10.1736      2.00000
     10     -10.1736      2.00000
     11      -9.0449      2.00000
     12      -8.1880      2.00000
     13      -8.1880      2.00000
     14      -6.3256      2.00000
     15      -6.3256      2.00000
     16      -1.2348      0.00000
     17      -1.2347      0.00000
     18      -0.4989      0.00000
     19      -0.0173      0.00000
     20      -0.0167      0.00000
     21       0.0057      0.00000
     22       0.1217      0.00000
     23       0.1427      0.00000
     24       0.1485      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
 10.255  13.638   0.000  -0.000   0.001  -0.001   0.000  -0.002
 13.638  18.137   0.000  -0.000   0.001  -0.002   0.000  -0.003
  0.000   0.000  -4.379  -0.000   0.000   8.565   0.000  -0.000
 -0.000  -0.000  -0.000  -4.372   0.000   0.000   8.557  -0.000
  0.001   0.001   0.000   0.000  -4.379  -0.000  -0.000   8.565
 -0.001  -0.002   8.565   0.000  -0.000 -18.891  -0.000   0.000
  0.000   0.000   0.000   8.557  -0.000  -0.000 -18.886   0.000
 -0.002  -0.003  -0.000  -0.000   8.565   0.000   0.000 -18.891
 total augmentation occupancy for first ion, spin component:           1
  7.829  -3.397   0.121   0.000   0.209   0.024   0.000   0.041
 -3.397   1.517  -0.076  -0.000  -0.132  -0.014  -0.000  -0.024
  0.121  -0.076   1.826  -0.000  -0.047   0.166  -0.000  -0.008
  0.000  -0.000  -0.000   1.146  -0.000  -0.000   0.066  -0.000
  0.209  -0.132  -0.047  -0.000   1.772  -0.008   0.000   0.156
  0.024  -0.014   0.166  -0.000  -0.008   0.016  -0.000  -0.001
  0.000  -0.000  -0.000   0.066   0.000  -0.000   0.004   0.000
  0.041  -0.024  -0.008  -0.000   0.156  -0.001   0.000   0.015


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.868   1.768   0.000   2.636
    2        0.868   1.768   0.000   2.636
    3        0.868   1.768   0.000   2.636
    4        0.868   1.768   0.000   2.636
    5        0.868   1.768   0.000   2.636
    6        0.868   1.768   0.000   2.636
    7        0.646   0.045   0.000   0.691
    8        0.646   0.045   0.000   0.691
    9        0.646   0.045   0.000   0.691
   10        0.646   0.045   0.000   0.691
   11        0.646   0.045   0.000   0.691
   12        0.646   0.045   0.000   0.691
--------------------------------------------------
tot          9.087  10.877   0.000  19.965
 
    CHARGE:  cpu time    0.4640: real time    0.4652
    FORLOC:  cpu time    0.1911: real time    0.1916
    FORNL :  cpu time    0.1390: real time    0.1393
    STRESS:  cpu time    0.9873: real time    0.9897
    FORCOR:  cpu time    2.3428: real time    2.3486
    FORHAR:  cpu time    0.7147: real time    0.7164
    MIXING:  cpu time    0.0544: real time    0.0546
    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     0.14578     0.14578     0.14578
  Ewald    1210.09887  1200.16558  -212.11968     0.00054    -0.00026    -0.00026
  Hartree  1268.71125  1258.81595   437.20372     0.00008    -0.00017    -0.00011
  E(xc)    -106.74090  -106.74092  -109.99036     0.00000    -0.00000    -0.00000
  Local   -2744.26971 -2724.44174  -548.72738    -0.00053     0.00043     0.00034
  n-local   -39.14070   -39.14051   -35.13326    -0.00002     0.00000     0.00000
  augment    -1.52686    -1.52665    -1.27108    -0.00001    -0.00006    -0.00013
  Kinetic   412.55682   412.55583   469.77404    -0.00001     0.00000     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16545    -0.16667    -0.11822     0.00005    -0.00006    -0.00013
  in kB      -0.00935    -0.00941    -0.00668     0.00000    -0.00000    -0.00001
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :    28365.00
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.500000000  0.000000000     0.000000000  0.032786885  0.000000000
     0.000000000  0.000000000 31.000000000     0.000000000  0.000000000  0.032258065

  length of vectors
    30.000000000 30.500000000 31.000000000     0.033333333  0.032786885  0.032258065


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.155E+03 0.895E+02 0.171E-03   -.156E+03 -.899E+02 -.163E-03   0.760E+00 0.439E+00 -.398E-04   -.198E-01 -.111E-01 -.303E-05
   0.155E+03 -.895E+02 0.346E-03   -.156E+03 0.899E+02 -.349E-03   0.760E+00 -.439E+00 -.312E-04   -.198E-01 0.111E-01 -.320E-05
   -.169E-03 -.179E+03 -.260E-03   0.233E-03 0.180E+03 0.283E-03   -.588E-04 -.877E+00 -.510E-04   -.200E-04 0.226E-01 -.352E-05
   -.155E+03 -.895E+02 0.650E-03   0.156E+03 0.899E+02 -.662E-03   -.760E+00 -.439E+00 -.399E-04   0.198E-01 0.111E-01 -.396E-05
   -.155E+03 0.895E+02 -.351E-03   0.156E+03 -.899E+02 0.369E-03   -.760E+00 0.439E+00 -.406E-04   0.198E-01 -.111E-01 -.326E-05
   0.763E-04 0.179E+03 0.501E-04   -.727E-04 -.180E+03 -.478E-04   -.695E-04 0.877E+00 -.214E-04   0.112E-04 -.226E-01 -.301E-05
   0.694E+02 -.401E+02 -.183E-03   -.744E+02 0.430E+02 0.193E-03   0.498E+01 -.287E+01 0.179E-04   -.407E-02 0.225E-02 -.558E-06
   -.305E-03 -.802E+02 -.424E-04   0.305E-03 0.859E+02 0.441E-04   -.366E-05 -.575E+01 -.990E-05   -.251E-05 0.464E-02 -.422E-06
   -.694E+02 -.401E+02 -.109E-03   0.744E+02 0.430E+02 0.115E-03   -.498E+01 -.287E+01 -.259E-04   0.408E-02 0.226E-02 -.908E-06
   -.694E+02 0.401E+02 0.693E-05   0.744E+02 -.430E+02 -.801E-05   -.498E+01 0.287E+01 -.159E-04   0.407E-02 -.225E-02 -.356E-06
   -.268E-03 0.802E+02 -.674E-04   0.283E-03 -.859E+02 0.718E-04   0.282E-04 0.575E+01 -.283E-05   0.269E-05 -.464E-02 -.188E-06
   0.694E+02 0.401E+02 -.149E-03   -.744E+02 -.430E+02 0.155E-03   0.498E+01 0.287E+01 0.152E-04   -.407E-02 -.225E-02 -.748E-06
 -----------------------------------------------------------------------------------------------
   -.275E-03 -.149E-03 0.640E-04   -.711E-13 0.142E-13 0.350E-17   -.444E-04 0.755E-04 -.245E-03   -.764E-05 -.532E-05 -.232E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.78912      9.30090     10.00000        -0.001128     -0.000330     -0.000018
      8.78912     10.69910     10.00000        -0.001084      0.000285     -0.000020
     10.00000     11.39820     10.00000         0.000013      0.001569     -0.000014
     11.21087     10.69910     10.00000         0.001041      0.000316     -0.000039
     11.21087      9.30090     10.00000         0.001065     -0.000290     -0.000009
     10.00000      8.60180     10.00000        -0.000027     -0.001552     -0.000005
      7.84392     11.24482     10.00000         0.004373     -0.002514      0.000045
     10.00000     12.48963     10.00000         0.000021     -0.004776      0.000008
     12.15608     11.24481     10.00000        -0.004321     -0.002590     -0.000004
     12.15608      8.75519     10.00000        -0.004358      0.002618     -0.000000
     10.00000      7.51037     10.00000         0.000073      0.004741      0.000018
      7.84392      8.75518     10.00000         0.004332      0.002523      0.000038
 -----------------------------------------------------------------------------------
    total drift:                               -0.000327     -0.000079     -0.000205


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.00326702 eV

  energy  without entropy=      -76.00326702  energy(sigma->0) =      -76.00326702
 
 d Force = 0.3163130E-02[ 0.675E-04, 0.626E-02]  d Energy = 0.3117856E-02 0.453E-04
 d Force = 0.2390311E+01[ 0.238E+01, 0.240E+01]  d Ewald  = 0.2390313E+01-0.218E-05


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


    POTLOK:  cpu time    2.2411: real time    2.2466


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


 stress matrix after NEB project (eV)
     -0.16545      0.00005     -0.00013
      0.00005     -0.16667     -0.00006
     -0.00013     -0.00006     -0.11822
  FORCES: max atom, RMS     0.005084    0.003617
  FORCE total and by dimension    0.012530    0.004776
  Stress total and by dimension    0.262923    0.166666
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.454E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3674
 eigenvalue spectrum of G is  0.3674


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   22.5776: real time   22.6557
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.868   1.768   0.000   2.636
    2        0.868   1.768   0.000   2.636
    3        0.868   1.768   0.000   2.636
    4        0.868   1.768   0.000   2.636
    5        0.868   1.768   0.000   2.636
    6        0.868   1.768   0.000   2.636
    7        0.646   0.045   0.000   0.691
    8        0.646   0.045   0.000   0.691
    9        0.646   0.045   0.000   0.691
   10        0.646   0.045   0.000   0.691
   11        0.646   0.045   0.000   0.691
   12        0.646   0.045   0.000   0.691
--------------------------------------------------
tot          9.087  10.877   0.000  19.965
 

 total amount of memory used by VASP MPI-rank0   427716. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      19205. kBytes
   fftplans  :     135801. kBytes
   grid      :     238866. kBytes
   one-center:          3. kBytes
   wavefun   :       3841. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      168.478
                            User time (sec):      158.240
                          System time (sec):       10.239
                         Elapsed time (sec):      168.967
  
                   Maximum memory used (kb):      794604.
                   Average memory used (kb):           0.
  
                          Minor page faults:       199276
                          Major page faults:            4
                 Voluntary context switches:          573
