 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.06.16  01:25:57
 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    2 groups


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


 INCAR:
   ENCUT = 500.000000
   POTIM = 0.100000
   PSTRESS = 0.001000
   SIGMA = 0.100000
   EDIFF = 1.00e-06
   EDIFFG = -1.00e-03
   ALGO = normal
   GGA = PE
   PREC = accurate
   IALGO = 48
   IBRION = 2
   ISIF = 4
   ISMEAR = 0
   ISTART = 0
   ISYM = 2
   NPAR = 11
   NSIM = 4
   NSW = 300
   IVDW = 12
   LCHARG = .FALSE.
   LPLANE = .TRUE.
   LVDW = .TRUE.
   LWAVE = .FALSE.
   LREAL = .FALSE.

 POTCAR:    PAW_PBE C 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The value NPAR = 11 specified in the INCAR file was overwritten,        |
|     because it was not compatible with the 2 processes available:           |
|     NPAR = 2                                                                |
|     was used instead, please check that this makes sense for your           |
|     machine.                                                                |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE C 08Apr2002                   
   SHA256 =  253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95 C/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =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
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0076 (will be added to EATOM!!)
 
 
 POSCAR:  C
  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
 


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


 ion  position               nearest neighbor table
   1  0.333  0.333  0.500-   2 1.42   2 1.42   2 1.42
   2  0.667  0.667  0.500-   1 1.42   1 1.42   1 1.42
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     2.4660000000
 C/A-ratio  =     8.1103000811
  
  Lattice vectors:
  
 A1 = (  -1.2330000000,  -2.1356186457,   0.0000000000)
 A2 = (   2.4660000000,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry D_6h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry D_6h.


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     105.3287

  direct lattice vectors                    reciprocal lattice vectors
     2.466000000  0.000000000  0.000000000     0.405515004 -0.234124197  0.000000000
     1.233000000  2.135618646  0.000000000     0.000000000  0.468248394  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.466000000  2.466000000 20.000000000     0.468248394  0.468248394  0.050000000

  position of ions in fractional coordinates (direct lattice)
     0.333333333  0.333333333  0.500000000
     0.666666667  0.666666667  0.500000000

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    4    4    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.101378751 -0.058531049  0.000000000     0.250000000 -0.000000000  0.000000000
     0.000000000  0.117062098  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.117062098  0.117062098  0.050000000

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.500000000  0.500000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      6 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.000000      6.000000
  0.375000  0.125000  0.000000     12.000000
 -0.375000  0.125000  0.000000     12.000000
 -0.125000  0.125000  0.000000      6.000000
  0.375000  0.375000  0.000000      6.000000
 -0.375000  0.375000  0.000000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.050689  0.029266  0.000000      6.000000
  0.152068 -0.029266  0.000000     12.000000
 -0.152068  0.146328  0.000000     12.000000
 -0.050689  0.087797  0.000000      6.000000
  0.152068  0.087797  0.000000      6.000000
 -0.152068  0.263390  0.000000      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      6   k-points in BZ     NKDIM =      6   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  48600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5644
   dimension x,y,z NGX =    18 NGY =   18 NGZ =  150
   dimension x,y,z NGXF=    36 NGYF=   36 NGZF=  300
   support grid    NGXF=    36 NGYF=   36 NGZF=  300
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.13, 12.13, 12.47 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.27, 24.27, 24.94 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C                                      

 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
 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.   4.50  4.50 36.46*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.1E-02   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      4    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.1000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.63E+47 mass=  -0.139E-27a.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
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    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 =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      52.66       355.40
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.693302  1.310151  6.539884  0.480668
  Thomas-Fermi vector in A             =   1.775478
 
 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       =      0    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     =    PE    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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      500.00
  volume of cell :      105.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.000000000  0.000000000     0.405515004 -0.234124197  0.000000000
     1.233000000  2.135618646  0.000000000     0.000000000  0.468248394  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.466000000  2.466000000 20.000000000     0.468248394  0.468248394  0.050000000


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.05068938  0.02926552  0.00000000       0.125
   0.15206813 -0.02926552  0.00000000       0.250
  -0.15206813  0.14632762  0.00000000       0.250
  -0.05068938  0.08779657  0.00000000       0.125
   0.15206813  0.08779657  0.00000000       0.125
  -0.15206813  0.26338972  0.00000000       0.125
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.12500000  0.12500000  0.00000000       0.125
   0.37500000  0.12500000  0.00000000       0.250
  -0.37500000  0.12500000  0.00000000       0.250
  -0.12500000  0.12500000  0.00000000       0.125
   0.37500000  0.37500000  0.00000000       0.125
  -0.37500000  0.37500000  0.00000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.33333333  0.33333333  0.50000000
   0.66666667  0.66666667  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   1.23300000  0.71187288 10.00000000
   2.46600000  1.42374576 10.00000000
 


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


 k-point   1 :   0.1250 0.1250 0.0000  plane waves:    2704
 k-point   2 :   0.3750 0.1250 0.0000  plane waves:    2669
 k-point   3 :  -0.3750 0.1250 0.0000  plane waves:    2643
 k-point   4 :  -0.1250 0.1250 0.0000  plane waves:    2723
 k-point   5 :   0.3750 0.3750 0.0000  plane waves:    2674
 k-point   6 :  -0.3750 0.3750 0.0000  plane waves:    2656

 maximum and minimum number of plane-waves per node :      2723     2643

 maximum number of plane-waves:      2723
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=   36
   IXMIN=   -4   IYMIN=   -4   IZMIN=  -36


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


 total amount of memory used by VASP MPI-rank0    50259. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1133. kBytes
   fftplans  :       6747. kBytes
   grid      :      11321. kBytes
   one-center:          6. kBytes
   wavefun   :       1052. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 73
  (NGX  = 36   NGY  = 36   NGZ  =300)
  gives a total of   5913 points

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


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


 Maximum index for augmentation-charges         2635 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.375
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x10

    FEWALD:  cpu time    0.0009: real time    0.0009


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


    POTLOK:  cpu time    0.0380: real time    0.0380
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.0619: real time    0.0619
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1008: real time    0.1008

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2533806E+02  (-0.3838995E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1507.39035671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.35978262
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.01328256
  eigenvalues    EBANDS =       -84.66672336
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        25.33805598 eV

  energy without entropy =       25.35133854  energy(sigma->0) =       25.34469726


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




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


     EDDAV:  cpu time    0.0601: real time    0.0601
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0602: real time    0.0602

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.4080690E+02  (-0.3215753E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1507.39035671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.35978262
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.48690166
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.46883976 eV

  energy without entropy =      -15.46883976  energy(sigma->0) =      -15.46883976


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




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


     EDDAV:  cpu time    0.0781: real time    0.0781
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0782: real time    0.0782

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4200940E+01  (-0.2699909E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1507.39035671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.35978262
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.68784181
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.66977990 eV

  energy without entropy =      -19.66977990  energy(sigma->0) =      -19.66977990


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




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


     EDDAV:  cpu time    0.0581: real time    0.0581
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0582: real time    0.0582

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.4077993E-01  (-0.4077993E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1507.39035671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.35978262
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.72862174
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.71055984 eV

  energy without entropy =      -19.71055984  energy(sigma->0) =      -19.71055984


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




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


     EDDAV:  cpu time    0.0808: real time    0.0808
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0072: real time    0.0072
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.0891: real time    0.0891

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.4630218E-03  (-0.4630218E-03)
 number of electron       7.9999996 magnetization 
 augmentation part        0.2133898 magnetization 

 Broyden mixing:
  rms(total) = 0.63096E+00    rms(broyden)= 0.63088E+00
  rms(prec ) = 0.67468E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1507.39035671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.35978262
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.72908476
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.71102286 eV

  energy without entropy =      -19.71102286  energy(sigma->0) =      -19.71102286


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




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


    POTLOK:  cpu time    0.0498: real time    0.0498
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0637: real time    0.0637
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0069: real time    0.0069
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1221: real time    0.1221

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.9111859E+00  (-0.8861190E-01)
 number of electron       7.9999997 magnetization 
 augmentation part        0.2035943 magnetization 

 Broyden mixing:
  rms(total) = 0.37233E+00    rms(broyden)= 0.37232E+00
  rms(prec ) = 0.39417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2027
  2.2027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1518.56555456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.83807889
  PAW double counting   =       399.14964456     -400.44009811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.96935531
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.79983693 eV

  energy without entropy =      -18.79983693  energy(sigma->0) =      -18.79983693


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




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


    POTLOK:  cpu time    0.0341: real time    0.0341
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0646: real time    0.0646
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0069: real time    0.0069
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1073: real time    0.1073

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.3520267E+00  (-0.1178245E+00)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1920714 magnetization 

 Broyden mixing:
  rms(total) = 0.96600E-01    rms(broyden)= 0.96560E-01
  rms(prec ) = 0.10033E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2167
  2.2167  2.2167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1533.59122623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.47650520
  PAW double counting   =       755.67251262     -757.09778851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.09526094
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.44781026 eV

  energy without entropy =      -18.44781026  energy(sigma->0) =      -18.44781026


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




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


    POTLOK:  cpu time    0.0347: real time    0.0347
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0753: real time    0.0753
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0069: real time    0.0069
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1186: real time    0.1186

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.8086039E-02  (-0.1257484E-02)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1922078 magnetization 

 Broyden mixing:
  rms(total) = 0.10588E-01    rms(broyden)= 0.10579E-01
  rms(prec ) = 0.18938E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7917
  1.0197  2.1778  2.1778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1535.65595982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.48328659
  PAW double counting   =       842.19004585     -843.56015180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.08439265
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43972422 eV

  energy without entropy =      -18.43972422  energy(sigma->0) =      -18.43972422


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




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


    POTLOK:  cpu time    0.0360: real time    0.0360
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.0666: real time    0.0666
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0072: real time    0.0072
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1119: real time    0.1119

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1398984E-02  (-0.7184148E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1919849 magnetization 

 Broyden mixing:
  rms(total) = 0.77550E-02    rms(broyden)= 0.77537E-02
  rms(prec ) = 0.15319E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2064
  0.9825  3.4148  2.4437  1.9847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1536.59607173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.50050661
  PAW double counting   =       841.42430632     -842.79602915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.15848490
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43832524 eV

  energy without entropy =      -18.43832524  energy(sigma->0) =      -18.43832524


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




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


    POTLOK:  cpu time    0.0362: real time    0.0362
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0655: real time    0.0655
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0071: real time    0.0071
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1105: real time    0.1105

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2492964E-02  (-0.3642984E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1916352 magnetization 

 Broyden mixing:
  rms(total) = 0.39691E-02    rms(broyden)= 0.39668E-02
  rms(prec ) = 0.65673E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5105
  4.0754  1.0144  2.7344  2.7344  1.9941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1539.91625581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.54166450
  PAW double counting   =       836.11292395     -837.48024035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -96.88137217
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43583227 eV

  energy without entropy =      -18.43583227  energy(sigma->0) =      -18.43583227


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




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


    POTLOK:  cpu time    0.0344: real time    0.0345
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0632: real time    0.0634
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0070: real time    0.0070
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1064: real time    0.1067

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.7723282E-03  (-0.3129584E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1915563 magnetization 

 Broyden mixing:
  rms(total) = 0.45000E-02    rms(broyden)= 0.44997E-02
  rms(prec ) = 0.48704E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4721
  5.6632  2.8652  2.4146  1.9899  0.9998  0.8999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1541.23992202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.54363878
  PAW double counting   =       841.85012335     -843.21748246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.56040986
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43660460 eV

  energy without entropy =      -18.43660460  energy(sigma->0) =      -18.43660460


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




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


    POTLOK:  cpu time    0.0344: real time    0.0344
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0708: real time    0.0708
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0072: real time    0.0072
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1143: real time    0.1143

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.2577336E-03  (-0.9971124E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1915344 magnetization 

 Broyden mixing:
  rms(total) = 0.11220E-02    rms(broyden)= 0.11219E-02
  rms(prec ) = 0.17846E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0030
  7.6210  4.1692  2.7923  2.4560  1.9748  1.0205  0.9868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1541.40978443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.54325195
  PAW double counting   =       836.99562386     -838.36395114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.38945019
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43686233 eV

  energy without entropy =      -18.43686233  energy(sigma->0) =      -18.43686233


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




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


    POTLOK:  cpu time    0.0347: real time    0.0347
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.0721: real time    0.0721
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0072: real time    0.0072
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1159: real time    0.1159

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.9546631E-03  (-0.1932359E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1915344 magnetization 

 Broyden mixing:
  rms(total) = 0.66585E-03    rms(broyden)= 0.66584E-03
  rms(prec ) = 0.74043E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6803
  7.6274  4.1159  2.7183  2.4235  1.9783  0.9924  1.0162  0.5702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1541.66181027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.54248123
  PAW double counting   =       836.43667204     -837.80414308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.13846453
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43781700 eV

  energy without entropy =      -18.43781700  energy(sigma->0) =      -18.43781700


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




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


    POTLOK:  cpu time    0.0348: real time    0.0348
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0682: real time    0.0682
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0071: real time    0.0071
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.1121: real time    0.1120

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2618115E-04  (-0.4455734E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1915297 magnetization 

 Broyden mixing:
  rms(total) = 0.22690E-03    rms(broyden)= 0.22689E-03
  rms(prec ) = 0.35506E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9529
  8.3549  4.9572  3.2229  2.5402  2.5402  1.9864  1.0152  0.9797  0.9797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1541.66484658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.54240470
  PAW double counting   =       836.94172596     -838.30945662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.13511824
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43784318 eV

  energy without entropy =      -18.43784318  energy(sigma->0) =      -18.43784318


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




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


    POTLOK:  cpu time    0.0353: real time    0.0353
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.0608: real time    0.0608
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0071: real time    0.0071
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1051: real time    0.1051

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.8863732E-04  (-0.1070977E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1915284 magnetization 

 Broyden mixing:
  rms(total) = 0.13754E-03    rms(broyden)= 0.13754E-03
  rms(prec ) = 0.17643E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8685
  8.3321  5.0846  3.0595  3.0595  2.4192  1.9559  1.6625  0.9930  1.0258  1.0927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1541.69683640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.54237943
  PAW double counting   =       836.99483717     -838.36268680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.10307281
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43793181 eV

  energy without entropy =      -18.43793181  energy(sigma->0) =      -18.43793181


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




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


    POTLOK:  cpu time    0.0345: real time    0.0345
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0664: real time    0.0664
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0071: real time    0.0071
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1099: real time    0.1099

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.6640554E-05  (-0.1017261E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1915270 magnetization 

 Broyden mixing:
  rms(total) = 0.72698E-04    rms(broyden)= 0.72696E-04
  rms(prec ) = 0.10321E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8655
  8.4363  5.4060  3.7974  2.9332  2.5455  2.4156  1.9885  1.0202  0.9776  1.0004
  1.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1541.71132207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.54241847
  PAW double counting   =       836.82904896     -838.19691353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.08861790
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43793846 eV

  energy without entropy =      -18.43793846  energy(sigma->0) =      -18.43793846


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




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


    POTLOK:  cpu time    0.0345: real time    0.0345
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0563: real time    0.0563
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0071: real time    0.0071
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.0998: real time    0.0998

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.3686065E-05  (-0.2795128E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1915279 magnetization 

 Broyden mixing:
  rms(total) = 0.37544E-04    rms(broyden)= 0.37544E-04
  rms(prec ) = 0.54201E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1267
  8.4118  6.7867  4.9039  3.6726  2.8033  2.5153  2.3950  1.9912  0.9878  1.0282
  1.0122  1.0122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1541.72010966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.54237710
  PAW double counting   =       836.88354446     -838.25133806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.07986359
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43794214 eV

  energy without entropy =      -18.43794214  energy(sigma->0) =      -18.43794214


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




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


    POTLOK:  cpu time    0.0359: real time    0.0359
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.0691: real time    0.0691
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0072: real time    0.0072
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.1143: real time    0.1143

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.3942923E-05  (-0.2997964E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1915279 magnetization 

 Broyden mixing:
  rms(total) = 0.16611E-04    rms(broyden)= 0.16611E-04
  rms(prec ) = 0.17696E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0888
  8.5650  6.8781  5.2389  3.1556  3.1556  2.5339  1.9987  2.2936  2.2936  0.9951
  0.9951  1.0397  1.0116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1541.72798563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.54237710
  PAW double counting   =       836.90906947     -838.27688442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.07197021
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43794608 eV

  energy without entropy =      -18.43794608  energy(sigma->0) =      -18.43794608


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




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


    POTLOK:  cpu time    0.0359: real time    0.0359
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0691: real time    0.0691
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1057: real time    0.1057

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3504570E-06  (-0.1006226E-09)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1915279 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1294.77097184
  -Hartree energ DENC   =     -1541.72952833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.54239229
  PAW double counting   =       836.89622018     -838.26403370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.07044448
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43794643 eV

  energy without entropy =      -18.43794643  energy(sigma->0) =      -18.43794643


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.1860       2 -58.1860
 
 
 
 E-fermi :  -3.2849     XC(G=0):  -2.1812     alpha+bet : -1.9031

 Fermi energy:        -3.2848511434

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.8937      2.00000
      2      -9.9248      2.00000
      3      -7.1622      2.00000
      4      -6.4819      2.00000
      5       1.0190      0.00000
      6       1.8146      0.00000
      7       2.1490      0.00000
      8       3.0901      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.7179      2.00000
      2     -11.7546      2.00000
      3      -9.4022      2.00000
      4      -7.4015      2.00000
      5       2.4449      0.00000
      6       4.0177      0.00000
      7       4.8401      0.00000
      8       5.2310      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.6513      2.00000
      2     -14.7527      2.00000
      3     -10.1688      2.00000
      4      -5.3127      2.00000
      5      -0.5173      0.00000
      6       6.2027      0.00000
      7       6.9927      0.00000
      8       7.7612      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.1609      2.00000
      2      -9.0598      2.00000
      3      -8.9658      2.00000
      4      -7.8855      2.00000
      5       2.0215      0.00000
      6       2.8261      0.00000
      7       3.1766      0.00000
      8       4.1049      0.00000

 k-point     5 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0099      2.00000
      2     -13.4468      2.00000
      3      -8.7946      2.00000
      4      -6.6595      2.00000
      5       1.0382      0.00000
      6       4.7617      0.00000
      7       5.0736      0.00000
      8       5.8671      0.00000

 k-point     6 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -16.0725      2.00000
      2     -15.1918      2.00000
      3     -12.4769      2.00000
      4      -3.7719      2.00000
      5      -1.8018      0.00000
      6       8.1709      0.00000
      7       9.3577      0.00000
      8       9.5518      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
 10.219  13.590  -0.000   0.000  -0.000   0.000  -0.000   0.000
 13.590  18.071  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -4.347   0.000   0.000   8.503  -0.000  -0.000
  0.000   0.000   0.000  -4.340  -0.000  -0.000   8.494   0.000
 -0.000  -0.000   0.000  -0.000  -4.347  -0.000   0.000   8.503
  0.000   0.000   8.503  -0.000  -0.000 -18.769   0.000   0.000
 -0.000  -0.000  -0.000   8.494   0.000   0.000 -18.760  -0.000
  0.000   0.000  -0.000   0.000   8.503   0.000  -0.000 -18.769
 total augmentation occupancy for first ion, spin component:           1
  8.078  -3.578   0.000   0.000   0.000   0.000   0.000   0.000
 -3.578   1.644   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.812   0.000   0.000   0.166   0.000  -0.000
  0.000   0.000   0.000   1.191  -0.000  -0.000   0.070   0.000
  0.000   0.000  -0.000  -0.000   1.812   0.000  -0.000   0.166
  0.000   0.000   0.166  -0.000   0.000   0.017   0.000   0.000
  0.000   0.000   0.000   0.070  -0.000   0.000   0.005   0.000
  0.000   0.000  -0.000   0.000   0.166  -0.000   0.000   0.017


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


    CHARGE:  cpu time    0.0071: real time    0.0071
    FORLOC:  cpu time    0.0014: real time    0.0014
    FORNL :  cpu time    0.0035: real time    0.0035
    STRESS:  cpu time    0.0408: real time    0.0408
    FORCOR:  cpu time    0.0370: real time    0.0370
    FORHAR:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0016: real time    0.0016
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.17722

 E6    (eV) :    -0.1218
 E8    (eV) :    -0.0555
 % E8        : 31.29
    FORVDW:  cpu time    0.0035: real time    0.0035

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.11963     3.11963     3.11963
  Ewald    1563.64370  1563.64370 -1832.51646    -0.00000    -0.00000    -0.00000
  Hartree  1530.41716  1530.41716 -1519.10493    -0.00000    -0.00000    -0.00000
  E(xc)     -29.70691   -29.70691   -30.82156     0.00000    -0.00000    -0.00000
  Local   -3179.48517 -3179.48518  3249.10399     0.00001     0.00000    -0.00000
  n-local    -7.18066    -6.97091    -6.47477     0.10647     0.00000     0.00000
  augment    -0.77735    -0.77734    -0.71610    -0.00001     0.00000     0.00000
  Kinetic   121.12213   118.92332   137.39873    -0.36360    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.04319    -0.04319    -0.00045     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.11481     0.11481    -0.01193    -0.00000     0.00000    -0.00000
  in kB       1.74645     1.74645    -0.18150    -0.00000     0.00000    -0.00000
  external pressure =        1.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      105.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.000000000  0.000000000     0.405515004 -0.234124197  0.000000000
     1.233000000  2.135618646  0.000000000     0.000000000  0.468248394  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.466000000  2.466000000 20.000000000     0.468248394  0.468248394  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.694E-06 -.401E-06 -.210E-06   0.126E-08 0.976E-09 0.253E-21   0.917E-17 0.280E-17 -.517E-25   0.782E-09 0.451E-09 0.383E-12
   0.694E-06 0.401E-06 0.210E-06   -.126E-08 -.976E-09 -.283E-21   -.350E-16 0.660E-17 0.517E-25   -.782E-09 -.451E-09 0.382E-12
 -----------------------------------------------------------------------------------------------
   -.532E-13 -.128E-13 -.897E-11   -.369E-15 0.597E-15 -.300E-22   -.258E-16 0.939E-17 0.000E+00   -.180E-15 0.380E-15 0.765E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23300      0.71187     10.00000        -0.000000     -0.000000      0.000000
      2.46600      1.42375     10.00000         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.61516684 eV

  energy  without entropy=      -18.61516684  energy(sigma->0) =      -18.61516684
  enthalpy is  TOTEN    =       -18.61510110 eV   P V=        0.00006574



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


    POTLOK:  cpu time    0.0359: real time    0.0359


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




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


    WAVPRE:  cpu time    0.0071: real time    0.0071
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0019: real time    0.0019
    ORTHCH:  cpu time    0.0011: real time    0.0011
     LOOP+:  cpu time    2.0929: real time    2.0933


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


    POTLOK:  cpu time    0.0419: real time    0.0420
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.0593: real time    0.0593
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0073: real time    0.0073
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1103: real time    0.1104

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.8142987E-04  (-0.7705961E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1913980 magnetization 

 Broyden mixing:
  rms(total) = 0.15732E-02    rms(broyden)= 0.15729E-02
  rms(prec ) = 0.17907E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1293.38703149
  -Hartree energ DENC   =     -1540.48676664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.54228508
  PAW double counting   =       836.89704499     -838.26485609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.92924211
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43802751 eV

  energy without entropy =      -18.43802751  energy(sigma->0) =      -18.43802751


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




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


    POTLOK:  cpu time    0.0363: real time    0.0363
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0592: real time    0.0592
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0073: real time    0.0073
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1045: real time    0.1045

 eigenvalue-minimisations  :   104
 total energy-change (2. order) : 0.1244986E-04  (-0.1330720E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1913947 magnetization 

 Broyden mixing:
  rms(total) = 0.91909E-03    rms(broyden)= 0.91908E-03
  rms(prec ) = 0.10512E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2283
  2.2283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1293.38703149
  -Hartree energ DENC   =     -1540.44378830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.54082600
  PAW double counting   =       836.63812581     -838.00569391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.97099192
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43801506 eV

  energy without entropy =      -18.43801506  energy(sigma->0) =      -18.43801506


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




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


    POTLOK:  cpu time    0.0355: real time    0.0355
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0618: real time    0.0618
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0071: real time    0.0071
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1062: real time    0.1062

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.8841984E-05  (-0.1859044E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1914307 magnetization 

 Broyden mixing:
  rms(total) = 0.26606E-03    rms(broyden)= 0.26593E-03
  rms(prec ) = 0.28951E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1019
  2.1019  2.1019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1293.38703149
  -Hartree energ DENC   =     -1540.38255156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.53888232
  PAW double counting   =       836.20151585     -837.56881646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.03054363
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43800622 eV

  energy without entropy =      -18.43800622  energy(sigma->0) =      -18.43800622


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




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


    POTLOK:  cpu time    0.0354: real time    0.0355
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0659: real time    0.0659
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0071: real time    0.0071
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1101: real time    0.1102

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1010746E-05  (-0.5893264E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1914284 magnetization 

 Broyden mixing:
  rms(total) = 0.10169E-03    rms(broyden)= 0.10168E-03
  rms(prec ) = 0.14040E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8273
  1.0676  2.0714  2.3430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1293.38703149
  -Hartree energ DENC   =     -1540.38256105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.53915064
  PAW double counting   =       836.13990337     -837.50739730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.03061015
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43800723 eV

  energy without entropy =      -18.43800723  energy(sigma->0) =      -18.43800723


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




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


    POTLOK:  cpu time    0.0343: real time    0.0343
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0654: real time    0.0654
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1003: real time    0.1003

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1814306E-07  (-0.2876698E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1914284 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1293.38703149
  -Hartree energ DENC   =     -1540.37054590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.53887859
  PAW double counting   =       836.07679431     -837.44428530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.04235621
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43800725 eV

  energy without entropy =      -18.43800725  energy(sigma->0) =      -18.43800725


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.1858       2 -58.1858
 
 
 
 E-fermi :  -3.2780     XC(G=0):  -2.1581     alpha+bet : -1.9031

 Fermi energy:        -3.2780038390

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.8877      2.00000
      2      -9.9198      2.00000
      3      -7.1609      2.00000
      4      -6.4805      2.00000
      5       1.0454      0.00000
      6       1.8773      0.00000
      7       2.1147      0.00000
      8       3.0827      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.7127      2.00000
      2     -11.7520      2.00000
      3      -9.3993      2.00000
      4      -7.3978      2.00000
      5       2.4433      0.00000
      6       4.0402      0.00000
      7       4.8969      0.00000
      8       5.1973      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.6470      2.00000
      2     -14.7487      2.00000
      3     -10.1655      2.00000
      4      -5.3101      2.00000
      5      -0.5170      0.00000
      6       6.1977      0.00000
      7       7.0108      0.00000
      8       7.8046      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.1552      2.00000
      2      -9.0552      2.00000
      3      -8.9641      2.00000
      4      -7.8832      2.00000
      5       2.0466      0.00000
      6       2.8872      0.00000
      7       3.1424      0.00000
      8       4.0982      0.00000

 k-point     5 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0050      2.00000
      2     -13.4434      2.00000
      3      -8.7918      2.00000
      4      -6.6562      2.00000
      5       1.0377      0.00000
      6       4.7605      0.00000
      7       5.0918      0.00000
      8       5.9231      0.00000

 k-point     6 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -16.0693      2.00000
      2     -15.1878      2.00000
      3     -12.4724      2.00000
      4      -3.7703      2.00000
      5      -1.8010      0.00000
      6       8.1720      0.00000
      7       9.3529      0.00000
      8       9.5592      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
 10.219  13.590  -0.000   0.000  -0.000   0.000  -0.000   0.000
 13.590  18.071  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -4.347   0.000   0.000   8.503  -0.000  -0.000
  0.000   0.000   0.000  -4.340  -0.000  -0.000   8.494   0.000
 -0.000  -0.000   0.000  -0.000  -4.347  -0.000   0.000   8.503
  0.000   0.000   8.503  -0.000  -0.000 -18.769   0.000   0.000
 -0.000  -0.000  -0.000   8.494   0.000   0.000 -18.760  -0.000
  0.000   0.000  -0.000   0.000   8.503   0.000  -0.000 -18.769
 total augmentation occupancy for first ion, spin component:           1
  8.071  -3.575  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -3.575   1.642   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   1.811  -0.000   0.000   0.166   0.000   0.000
 -0.000   0.000  -0.000   1.190  -0.000   0.000   0.070   0.000
  0.000   0.000  -0.000   0.000   1.811   0.000   0.000   0.166
  0.000   0.000   0.166   0.000   0.000   0.017   0.000   0.000
  0.000   0.000   0.000   0.070   0.000   0.000   0.005   0.000
 -0.000   0.000   0.000  -0.000   0.166   0.000   0.000   0.017


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


    CHARGE:  cpu time    0.0070: real time    0.0070
    FORLOC:  cpu time    0.0014: real time    0.0014
    FORNL :  cpu time    0.0035: real time    0.0035
    STRESS:  cpu time    0.0408: real time    0.0408
    FORCOR:  cpu time    0.0364: real time    0.0364
    FORHAR:  cpu time    0.0089: real time    0.0089
    MIXING:  cpu time    0.0014: real time    0.0014
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.17720

 E6    (eV) :    -0.1218
 E8    (eV) :    -0.0554
 % E8        : 31.29
    FORVDW:  cpu time    0.0026: real time    0.0026

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.11963     3.11963     3.11963
  Ewald    1562.20496  1562.20496 -1831.02291    -0.00000    -0.00000    -0.00000
  Hartree  1529.03027  1529.03027 -1517.71370    -0.00000    -0.00000    -0.00000
  E(xc)     -29.70335   -29.70335   -30.81781     0.00000    -0.00000    -0.00000
  Local   -3176.66798 -3176.66800  3246.22753     0.00001     0.00000    -0.00000
  n-local    -7.17426    -6.96635    -6.47148     0.10596     0.00000     0.00000
  augment    -0.77669    -0.77668    -0.71565    -0.00001     0.00000    -0.00000
  Kinetic   121.09102   118.89627   137.38109    -0.36261    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.04406    -0.04406    -0.00045     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.08611     0.08611    -0.01375     0.00000     0.00000    -0.00000
  in kB       1.30979     1.30979    -0.20909     0.00000     0.00000    -0.00000
  external pressure =        0.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      105.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466502718 -0.000000000 -0.000000000     0.405432353 -0.234076478  0.000000000
     1.233251359  2.136054012 -0.000000000     0.000000000  0.468152956 -0.000000000
    -0.000000000  0.000000000 19.991848111     0.000000000  0.000000000  0.050020388

  length of vectors
     2.466502718  2.466502718 19.991848111     0.468152956  0.468152956  0.050020388


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.694E-06 -.401E-06 -.210E-06   0.126E-08 0.976E-09 0.266E-21   0.302E-16 0.380E-16 0.213E-23   0.746E-09 0.431E-09 0.407E-12
   0.694E-06 0.401E-06 0.210E-06   -.126E-08 -.976E-09 -.297E-21   -.225E-16 -.713E-16 0.212E-23   -.746E-09 -.431E-09 0.407E-12
 -----------------------------------------------------------------------------------------------
   -.367E-13 -.172E-13 -.896E-11   0.633E-15 -.297E-14 -.303E-22   0.769E-17 -.333E-16 0.425E-23   0.384E-15 0.683E-15 0.813E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23325      0.71202      9.99592         0.000000      0.000000     -0.000000
      2.46650      1.42404      9.99592        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.61521006 eV

  energy  without entropy=      -18.61521006  energy(sigma->0) =      -18.61521006
  enthalpy is  TOTEN    =       -18.61514432 eV   P V=        0.00006574

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.4321651E-04-0.432E-04
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.1383940E+01-0.138E+01


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


    POTLOK:  cpu time    0.0350: real time    0.0350


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


 Steepest descent step on ions:
 trial-energy change:   -0.000043  1 .order   -0.000046   -0.000052   -0.000041
  (g-gl).g = 0.517E-04      g.g   = 0.517E-04  gl.gl    = 0.000E+00
 g(Force)  = 0.222E-46   g(Stress)= 0.517E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   4.00000  (harmonic =   4.71300) maximal distance =0.00000000
 next E    =   -18.615223   (d E  =  -0.00012)


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


    WAVPRE:  cpu time    0.0072: real time    0.0072
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0019: real time    0.0019
    ORTHCH:  cpu time    0.0011: real time    0.0012
     LOOP+:  cpu time    0.6815: real time    0.6817


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


    POTLOK:  cpu time    0.0349: real time    0.0350
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.0599: real time    0.0599
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0071: real time    0.0071
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1037: real time    0.1037

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.2791938E-03  (-0.6913041E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1910418 magnetization 

 Broyden mixing:
  rms(total) = 0.47182E-02    rms(broyden)= 0.47175E-02
  rms(prec ) = 0.53714E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1289.24068548
  -Hartree energ DENC   =     -1536.63275987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.53838407
  PAW double counting   =       836.13288312     -837.50036067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.63359432
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43828643 eV

  energy without entropy =      -18.43828643  energy(sigma->0) =      -18.43828643


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




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


    POTLOK:  cpu time    0.0356: real time    0.0356
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0613: real time    0.0613
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0072: real time    0.0072
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1059: real time    0.1059

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.1079880E-03  (-0.1200825E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1910360 magnetization 

 Broyden mixing:
  rms(total) = 0.27569E-02    rms(broyden)= 0.27568E-02
  rms(prec ) = 0.31530E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1898
  2.1898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1289.24068548
  -Hartree energ DENC   =     -1536.50342634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.53401495
  PAW double counting   =       835.35582213     -836.72257303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.75917739
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43817844 eV

  energy without entropy =      -18.43817844  energy(sigma->0) =      -18.43817844


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




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


    POTLOK:  cpu time    0.0360: real time    0.0360
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0694: real time    0.0694
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0071: real time    0.0071
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1142: real time    0.1142

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.6755678E-04  (-0.1595454E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1911471 magnetization 

 Broyden mixing:
  rms(total) = 0.78137E-03    rms(broyden)= 0.78099E-03
  rms(prec ) = 0.85651E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0756
  2.0756  2.0756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1289.24068548
  -Hartree energ DENC   =     -1536.32174511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.52831470
  PAW double counting   =       834.02581488     -835.39180464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.93585196
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43811088 eV

  energy without entropy =      -18.43811088  energy(sigma->0) =      -18.43811088


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




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


    POTLOK:  cpu time    0.0338: real time    0.0338
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0642: real time    0.0642
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0072: real time    0.0072
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1069: real time    0.1069

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.6868785E-05  (-0.4060410E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1911373 magnetization 

 Broyden mixing:
  rms(total) = 0.28516E-03    rms(broyden)= 0.28516E-03
  rms(prec ) = 0.40602E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8186
  1.0716  2.0296  2.3547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1289.24068548
  -Hartree energ DENC   =     -1536.31644321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.52896332
  PAW double counting   =       833.81793661     -835.18448966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.94124606
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43811775 eV

  energy without entropy =      -18.43811775  energy(sigma->0) =      -18.43811775


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




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


    POTLOK:  cpu time    0.0337: real time    0.0337
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.1198: real time    0.1201
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1542: real time    0.1544

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3317691E-06  (-0.2400010E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1911373 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1289.24068548
  -Hartree energ DENC   =     -1536.28093850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.52818036
  PAW double counting   =       833.64450530     -835.01104770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.97597879
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43811808 eV

  energy without entropy =      -18.43811808  energy(sigma->0) =      -18.43811808


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.1875       2 -58.1875
 
 
 
 E-fermi :  -3.2702     XC(G=0):  -2.1636     alpha+bet : -1.9031

 Fermi energy:        -3.2701696648

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.8720      2.00000
      2      -9.9069      2.00000
      3      -7.1592      2.00000
      4      -6.4785      2.00000
      5       1.0702      0.00000
      6       1.9140      0.00000
      7       2.0568      0.00000
      8       3.0695      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.6995      2.00000
      2     -11.7464      2.00000
      3      -9.3927      2.00000
      4      -7.3888      2.00000
      5       2.4362      0.00000
      6       4.0599      0.00000
      7       4.9291      0.00000
      8       5.1362      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.6366      2.00000
      2     -14.7392      2.00000
      3     -10.1581      2.00000
      4      -5.3047      2.00000
      5      -0.5184      0.00000
      6       6.1803      0.00000
      7       7.0246      0.00000
      8       7.8293      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.1403      2.00000
      2      -9.0437      2.00000
      3      -8.9613      2.00000
      4      -7.8787      2.00000
      5       2.0698      0.00000
      6       2.9225      0.00000
      7       3.0834      0.00000
      8       4.0833      0.00000

 k-point     5 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.9927      2.00000
      2     -13.4355      2.00000
      3      -8.7859      2.00000
      4      -6.6485      2.00000
      5       1.0338      0.00000
      6       4.7492      0.00000
      7       5.1051      0.00000
      8       5.9538      0.00000

 k-point     6 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -16.0621      2.00000
      2     -15.1781      2.00000
      3     -12.4610      2.00000
      4      -3.7674      2.00000
      5      -1.8010      0.00000
      6       8.1709      0.00000
      7       9.3348      0.00000
      8       9.5616      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
 10.219  13.590  -0.000   0.000  -0.000   0.000  -0.000   0.000
 13.590  18.071  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -4.348   0.000   0.000   8.504  -0.000  -0.000
  0.000   0.000   0.000  -4.340  -0.000  -0.000   8.494   0.000
 -0.000  -0.000   0.000  -0.000  -4.348  -0.000   0.000   8.504
  0.000   0.000   8.504  -0.000  -0.000 -18.770   0.000   0.000
 -0.000  -0.000  -0.000   8.494   0.000   0.000 -18.761  -0.000
  0.000   0.000  -0.000   0.000   8.504   0.000  -0.000 -18.770
 total augmentation occupancy for first ion, spin component:           1
  8.053  -3.564   0.000   0.000   0.000   0.000   0.000  -0.000
 -3.564   1.636  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   1.808   0.000   0.000   0.166  -0.000   0.000
  0.000  -0.000  -0.000   1.189  -0.000   0.000   0.070   0.000
  0.000  -0.000  -0.000  -0.000   1.808  -0.000  -0.000   0.166
  0.000   0.000   0.166   0.000  -0.000   0.017   0.000  -0.000
  0.000   0.000  -0.000   0.070  -0.000   0.000   0.005   0.000
 -0.000   0.000   0.000   0.000   0.166  -0.000   0.000   0.017


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


    CHARGE:  cpu time    0.0136: real time    0.0137
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0073: real time    0.0073
    STRESS:  cpu time    0.0531: real time    0.0532
    FORCOR:  cpu time    0.0789: real time    0.0802
    FORHAR:  cpu time    0.0235: real time    0.0239
    MIXING:  cpu time    0.0019: real time    0.0019
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.17715

 E6    (eV) :    -0.1217
 E8    (eV) :    -0.0554
 % E8        : 31.29
    FORVDW:  cpu time    0.0032: real time    0.0032

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.11963     3.11963     3.11963
  Ewald    1557.89421  1557.89421 -1826.54778    -0.00000    -0.00000    -0.00000
  Hartree  1524.87696  1524.87696 -1513.54727    -0.00000    -0.00000    -0.00000
  E(xc)     -29.69254   -29.69254   -30.80650     0.00000    -0.00000    -0.00000
  Local   -3168.22949 -3168.22950  3237.61159     0.00001     0.00000    -0.00000
  n-local    -7.15517    -6.95278    -6.46191     0.10441     0.00000     0.00000
  augment    -0.77473    -0.77473    -0.71431    -0.00001    -0.00000     0.00000
  Kinetic   120.99796   118.81547   137.32965    -0.35962    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.04664    -0.04664    -0.00045     0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.00014     0.00014    -0.01735     0.00000    -0.00000    -0.00000
  in kB       0.00210     0.00210    -0.26392     0.00000    -0.00000    -0.00000
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      105.33
      direct lattice vectors                 reciprocal lattice vectors
     2.468012102 -0.000000000 -0.000000000     0.405184399 -0.233933322  0.000000000
     1.234006051  2.137361177 -0.000000000     0.000000000  0.467866644 -0.000000000
    -0.000000000  0.000000000 19.967402402     0.000000000  0.000000000  0.050081627

  length of vectors
     2.468012102  2.468012102 19.967402402     0.467866644  0.467866644  0.050081627


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.694E-06 -.401E-06 -.211E-06   0.126E-08 0.976E-09 0.311E-21   -.147E-16 0.153E-16 0.162E-25   0.296E-08 0.171E-08 0.418E-12
   0.694E-06 0.401E-06 0.211E-06   -.126E-08 -.976E-09 -.342E-21   -.749E-18 0.189E-16 0.146E-24   -.296E-08 -.171E-08 0.418E-12
 -----------------------------------------------------------------------------------------------
   -.170E-13 -.283E-13 -.895E-11   0.214E-14 -.220E-14 -.309E-22   -.155E-16 0.342E-16 0.163E-24   -.132E-15 0.378E-15 0.836E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23401      0.71245      9.98370        -0.000000      0.000000      0.000000
      2.46801      1.42491      9.98370         0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.61526595 eV

  energy  without entropy=      -18.61526595  energy(sigma->0) =      -18.61526595
  enthalpy is  TOTEN    =       -18.61520021 eV   P V=        0.00006574

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.5589528E-04-0.559E-04
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.4146346E+01-0.415E+01


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


    POTLOK:  cpu time    0.0519: real time    0.0519


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




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


    WAVPRE:  cpu time    0.0071: real time    0.0071
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0019: real time    0.0019
    ORTHCH:  cpu time    0.0011: real time    0.0011
     LOOP+:  cpu time    0.8344: real time    0.8366


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


    POTLOK:  cpu time    0.0344: real time    0.0345
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.0560: real time    0.0561
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0071: real time    0.0071
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.0991: real time    0.0993

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.2893625E-04  (-0.2976513E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1910723 magnetization 

 Broyden mixing:
  rms(total) = 0.99812E-03    rms(broyden)= 0.99799E-03
  rms(prec ) = 0.11338E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1288.36133211
  -Hartree energ DENC   =     -1535.44273067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.52753076
  PAW double counting   =       833.82552467     -835.19204472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.93423462
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43814669 eV

  energy without entropy =      -18.43814669  energy(sigma->0) =      -18.43814669


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




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


    POTLOK:  cpu time    0.0344: real time    0.0344
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0747: real time    0.0747
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0073: real time    0.0073
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1181: real time    0.1181

 eigenvalue-minimisations  :   104
 total energy-change (2. order) : 0.4808228E-05  (-0.4865122E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1910711 magnetization 

 Broyden mixing:
  rms(total) = 0.59231E-03    rms(broyden)= 0.59230E-03
  rms(prec ) = 0.67815E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3300
  2.3300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1288.36133211
  -Hartree energ DENC   =     -1535.41447965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.52665734
  PAW double counting   =       833.61871899     -834.98511336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.96173309
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43814188 eV

  energy without entropy =      -18.43814188  energy(sigma->0) =      -18.43814188


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




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


    POTLOK:  cpu time    0.0352: real time    0.0352
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.1073: real time    0.1074
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0137: real time    0.0137
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.1585: real time    0.1585

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2755364E-05  (-0.7391452E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1910937 magnetization 

 Broyden mixing:
  rms(total) = 0.17188E-03    rms(broyden)= 0.17181E-03
  rms(prec ) = 0.19810E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9749
  1.9749  1.9749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1288.36133211
  -Hartree energ DENC   =     -1535.37079969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.52542230
  PAW double counting   =       833.28420557     -834.65045844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.00431675
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43813912 eV

  energy without entropy =      -18.43813912  energy(sigma->0) =      -18.43813912


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




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


    POTLOK:  cpu time    0.0485: real time    0.0485
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0703: real time    0.0704
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1194: real time    0.1195

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.8664465E-06  (-0.2078638E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.1910937 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.11963242
  Ewald energy   TEWEN  =      1288.36133211
  -Hartree energ DENC   =     -1535.36929866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.52557844
  PAW double counting   =       833.26204036     -834.62839794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.00587008
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.43813999 eV

  energy without entropy =      -18.43813999  energy(sigma->0) =      -18.43813999


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.1933       2 -58.1933
 
 
 
 E-fermi :  -3.2804     XC(G=0):  -2.1631     alpha+bet : -1.9031

 Fermi energy:        -3.2803989801

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.8742      2.00000
      2      -9.9096      2.00000
      3      -7.1643      2.00000
      4      -6.4836      2.00000
      5       1.0473      0.00000
      6       1.8804      0.00000
      7       2.1001      0.00000
      8       3.0948      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.7022      2.00000
      2     -11.7508      2.00000
      3      -9.3968      2.00000
      4      -7.3924      2.00000
      5       2.4291      0.00000
      6       4.0376      0.00000
      7       4.8950      0.00000
      8       5.1783      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.6399      2.00000
      2     -14.7427      2.00000
      3     -10.1620      2.00000
      4      -5.3090      2.00000
      5      -0.5241      0.00000
      6       6.1710      0.00000
      7       7.0033      0.00000
      8       7.7972      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.1426      2.00000
      2      -9.0467      2.00000
      3      -8.9662      2.00000
      4      -7.8832      2.00000
      5       2.0470      0.00000
      6       2.8887      0.00000
      7       3.1264      0.00000
      8       4.1087      0.00000

 k-point     5 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.9955      2.00000
      2     -13.4393      2.00000
      3      -8.7902      2.00000
      4      -6.6523      2.00000
      5       1.0275      0.00000
      6       4.7392      0.00000
      7       5.0839      0.00000
      8       5.9196      0.00000

 k-point     6 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -16.0661      2.00000
      2     -15.1816      2.00000
      3     -12.4641      2.00000
      4      -3.7723      2.00000
      5      -1.8065      0.00000
      6       8.1633      0.00000
      7       9.3246      0.00000
      8       9.5458      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
 10.219  13.590  -0.000   0.000  -0.000   0.000  -0.000   0.000
 13.590  18.072  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -4.348   0.000   0.000   8.504  -0.000  -0.000
  0.000   0.000   0.000  -4.341  -0.000  -0.000   8.495   0.000
 -0.000  -0.000   0.000  -0.000  -4.348  -0.000   0.000   8.504
  0.000   0.000   8.504  -0.000  -0.000 -18.771   0.000   0.000
 -0.000  -0.000  -0.000   8.495   0.000   0.000 -18.762  -0.000
  0.000   0.000  -0.000   0.000   8.504   0.000  -0.000 -18.771
 total augmentation occupancy for first ion, spin component:           1
  8.049  -3.562   0.000   0.000  -0.000   0.000   0.000   0.000
 -3.562   1.635  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   1.808  -0.000  -0.000   0.166  -0.000  -0.000
  0.000   0.000  -0.000   1.189  -0.000  -0.000   0.070  -0.000
 -0.000   0.000   0.000  -0.000   1.808   0.000  -0.000   0.166
  0.000   0.000   0.166  -0.000  -0.000   0.017  -0.000   0.000
  0.000  -0.000  -0.000   0.070  -0.000  -0.000   0.005  -0.000
  0.000   0.000  -0.000  -0.000   0.166   0.000   0.000   0.017


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


    CHARGE:  cpu time    0.0070: real time    0.0070
    FORLOC:  cpu time    0.0015: real time    0.0015
    FORNL :  cpu time    0.0068: real time    0.0068
    STRESS:  cpu time    0.0407: real time    0.0407
    FORCOR:  cpu time    0.0389: real time    0.0389
    FORHAR:  cpu time    0.0185: real time    0.0185
    MIXING:  cpu time    0.0018: real time    0.0018
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.17714

 E6    (eV) :    -0.1217
 E8    (eV) :    -0.0554
 % E8        : 31.29
    FORVDW:  cpu time    0.0026: real time    0.0026

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.11963     3.11963     3.11963
  Ewald    1556.97995  1556.97995 -1825.59861    -0.00000    -0.00000    -0.00000
  Hartree  1523.99832  1523.99832 -1512.66569    -0.00000    -0.00000    -0.00000
  E(xc)     -29.68995   -29.68995   -30.80404     0.00000    -0.00000    -0.00000
  Local   -3166.44219 -3166.44220  3235.78665     0.00001     0.00000    -0.00000
  n-local    -7.15117    -6.94996    -6.46023     0.10409    -0.00000    -0.00000
  augment    -0.77433    -0.77432    -0.71406    -0.00001     0.00000     0.00000
  Kinetic   120.97849   118.79861   137.32047    -0.35897     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.04718    -0.04718    -0.00045     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01776    -0.01776    -0.01633     0.00000     0.00000     0.00000
  in kB      -0.27019    -0.27019    -0.24838     0.00000     0.00000     0.00000
  external pressure =       -0.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      105.33
      direct lattice vectors                 reciprocal lattice vectors
     2.468332833 -0.000000000 -0.000000000     0.405131750 -0.233902925  0.000000000
     1.234166417  2.137638939 -0.000000000     0.000000000  0.467805850 -0.000000000
    -0.000000000  0.000000000 19.962213672     0.000000000  0.000000000  0.050094645

  length of vectors
     2.468332833  2.468332833 19.962213672     0.467805850  0.467805850  0.050094645


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.695E-06 -.401E-06 -.211E-06   0.126E-08 0.975E-09 0.302E-21   0.337E-16 0.426E-16 0.154E-24   -.273E-08 -.158E-08 0.430E-12
   0.695E-06 0.401E-06 0.211E-06   -.126E-08 -.975E-09 -.333E-21   0.295E-17 -.466E-16 0.140E-24   0.273E-08 0.158E-08 0.430E-12
 -----------------------------------------------------------------------------------------------
   -.629E-13 -.223E-14 -.894E-11   -.246E-14 0.136E-14 -.310E-22   0.366E-16 -.398E-17 0.295E-24   0.849E-15 0.602E-15 0.861E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23417      0.71255      9.98111        -0.000000      0.000000     -0.000000
      2.46833      1.42509      9.98111         0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.61527579 eV

  energy  without entropy=      -18.61527579  energy(sigma->0) =      -18.61527579
  enthalpy is  TOTEN    =       -18.61521005 eV   P V=        0.00006574

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.9833970E-05-0.983E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.8793534E+00-0.879E+00


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


    POTLOK:  cpu time    0.0650: real time    0.0652


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    0.6791: real time    0.6796
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    50259. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1133. kBytes
   fftplans  :       6747. kBytes
   grid      :      11321. kBytes
   one-center:          6. kBytes
   wavefun   :       1052. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        4.554
                            User time (sec):        4.241
                          System time (sec):        0.313
                         Elapsed time (sec):        4.901
  
                   Maximum memory used (kb):      141648.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        98188
                          Major page faults:            2
                 Voluntary context switches:          591
