 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.06.15  15:40:26
 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    2 groups


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


 INCAR:
   PREC = accurate
   ENCUT = 600
   EDIFF = 1e-06
   EDIFFG = 1e-05
   IBRION = 2
   ISIF = 2
   ISYM = 2
   ISMEAR = 0
   SIGMA = 0.1
   LREAL = False
   NPAR = 4
   NSW = 300
   ISTART = 0
   LVDW = True
   IVDW = 12
   LCHARG = False
   LPLANE = False
   LWAVE = 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 = 4 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=    0.0057 (will be added to EATOM!!)
 
 
 POSCAR:  C
  positions in direct lattice
  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 1.19   2 1.33   2 1.61
   2  0.667  0.667  0.500-   1 1.19   1 1.33   1 1.61
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     1.9504407616
 B/A-ratio  =    10.2540925073
 C/A-ratio  =     1.2779583235
 COS(beta)  =    -0.2804084539
  
  Lattice vectors:
  
 A1 = (   0.8137800000,  -1.7725634760,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  20.0000000000)
 A3 = (  -2.4660000000,  -0.3630551698,   0.0000000000)


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 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_2h.


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 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_2h.


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      93.3318

  direct lattice vectors                    reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  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)
     0.114410056 -0.088513267  0.000000000     0.250000000 -0.000000000  0.000000000
    -0.019449710  0.132109354  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.144652202  0.133533414  0.050000000

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.000000      2.000000
  0.375000  0.125000  0.000000      2.000000
 -0.375000  0.125000  0.000000      2.000000
 -0.125000  0.125000  0.000000      2.000000
  0.125000  0.375000  0.000000      2.000000
  0.375000  0.375000  0.000000      2.000000
 -0.375000  0.375000  0.000000      2.000000
 -0.125000  0.375000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.047480  0.021798  0.000000      2.000000
  0.161890 -0.066715  0.000000      2.000000
 -0.181340  0.198825  0.000000      2.000000
 -0.066930  0.110311  0.000000      2.000000
  0.028030  0.153907  0.000000      2.000000
  0.142441  0.065394  0.000000      2.000000
 -0.200790  0.330934  0.000000      2.000000
 -0.086380  0.242421  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   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 =  76800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   9909
   dimension x,y,z NGX =    20 NGY =   24 NGZ =  160
   dimension x,y,z NGXF=    40 NGYF=   48 NGZF=  320
   support grid    NGXF=    40 NGYF=   48 NGZF=  320
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  13.34, 14.78, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.68, 29.55, 26.60 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  =  600.0 eV  44.10 Ry    6.64 a.u.   4.98  5.39 39.94*2*pi/ulx,y,z
   ENINI  =  600.0     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 = 0.1E-04   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   =      2    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  = 0.5000    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 = 0.13E+47 mass=  -0.142E-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.               =      46.67       314.92
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.721819  1.364040  7.088944  0.521023
  Thomas-Fermi vector in A             =   1.811624
 
 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     =    --    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
   using selective dynamics as specified on POSCAR
 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  :      600.00
  volume of cell :       93.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  0.050000000


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.04748017  0.02179804  0.00000000       0.125
   0.16189023 -0.06671522  0.00000000       0.125
  -0.18133994  0.19882458  0.00000000       0.125
  -0.06692988  0.11031131  0.00000000       0.125
   0.02803046  0.15390740  0.00000000       0.125
   0.14244052  0.06539413  0.00000000       0.125
  -0.20078965  0.33093393  0.00000000       0.125
  -0.08637959  0.24242066  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       0.125
  -0.37500000  0.12500000  0.00000000       0.125
  -0.12500000  0.12500000  0.00000000       0.125
   0.12500000  0.37500000  0.00000000       0.125
   0.37500000  0.37500000  0.00000000       0.125
  -0.37500000  0.37500000  0.00000000       0.125
  -0.12500000  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):
   1.37274000  0.83289127 10.00000000
   2.74548000  1.66578254 10.00000000
 


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


 k-point   1 :   0.1250 0.1250 0.0000  plane waves:    3078
 k-point   2 :   0.3750 0.1250 0.0000  plane waves:    3129
 k-point   3 :  -0.3750 0.1250 0.0000  plane waves:    3160
 k-point   4 :  -0.1250 0.1250 0.0000  plane waves:    3135
 k-point   5 :   0.1250 0.3750 0.0000  plane waves:    3085
 k-point   6 :   0.3750 0.3750 0.0000  plane waves:    3111
 k-point   7 :  -0.3750 0.3750 0.0000  plane waves:    3124
 k-point   8 :  -0.1250 0.3750 0.0000  plane waves:    3110

 maximum and minimum number of plane-waves per node :      3160     3078

 maximum number of plane-waves:      3160
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   39
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -39


 serial   3D FFT for wavefunctions

 total amount of memory used by VASP MPI-rank0    61901. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1719. kBytes
   fftplans  :      10664. kBytes
   grid      :      17886. kBytes
   one-center:          6. kBytes
   wavefun   :       1626. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY = 11   NGZ = 79
  (NGX  = 40   NGY  = 48   NGZ  =320)
  gives a total of   7821 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         4711 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.391
 Maximum number of real-space cells 6x 6x 1
 Maximum number of reciprocal cells 2x 2x10

    FEWALD:  cpu time    0.0009: real time    0.0009


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


    POTLOK:  cpu time    0.0985: real time    0.0986
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1485: real time    0.1486
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2479: real time    0.2480

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.5902850E+02  (-0.3935924E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1699.63894075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.25609847
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00063662
  eigenvalues    EBANDS =       -66.60226018
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        59.02850451 eV

  energy without entropy =       59.02914113  energy(sigma->0) =       59.02882282


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




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


     EDDAV:  cpu time    0.1834: real time    0.1834
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1834: real time    0.1834

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.7162154E+02  (-0.6321343E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1699.63894075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.25609847
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -138.22443826
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.59303695 eV

  energy without entropy =      -12.59303695  energy(sigma->0) =      -12.59303695


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




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


     EDDAV:  cpu time    0.2076: real time    0.2076
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2076: real time    0.2077

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.4018554E+01  (-0.4018554E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1699.63894075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.25609847
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -142.24299231
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.61159100 eV

  energy without entropy =      -16.61159100  energy(sigma->0) =      -16.61159100


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




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


     EDDAV:  cpu time    0.1737: real time    0.1737
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1738: real time    0.1738

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.5095424E-02  (-0.5095424E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1699.63894075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.25609847
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -142.24808774
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.61668643 eV

  energy without entropy =      -16.61668643  energy(sigma->0) =      -16.61668643


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




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


     EDDAV:  cpu time    0.2014: real time    0.2014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2218: real time    0.2218

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2161144E-04  (-0.2161147E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2636914 magnetization 

 Broyden mixing:
  rms(total) = 0.90434E+00    rms(broyden)= 0.90430E+00
  rms(prec ) = 0.97040E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1699.63894075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.25609847
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -142.24810935
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.61670804 eV

  energy without entropy =      -16.61670804  energy(sigma->0) =      -16.61670804


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




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


    POTLOK:  cpu time    0.0894: real time    0.0894
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2301: real time    0.2301
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0187: real time    0.0187
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.3416: real time    0.3416

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.2196715E+01  (-0.2554560E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2491184 magnetization 

 Broyden mixing:
  rms(total) = 0.50168E+00    rms(broyden)= 0.50168E+00
  rms(prec ) = 0.53241E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0128
  2.0128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1716.14385741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.90978371
  PAW double counting   =       464.31341950     -465.69901416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -123.95337980
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.41999295 eV

  energy without entropy =      -14.41999295  energy(sigma->0) =      -14.41999295


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




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


    POTLOK:  cpu time    0.0968: real time    0.0968
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2526: real time    0.2527
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0214: real time    0.0214
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3746: real time    0.3747

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.7015563E+00  (-0.2569420E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2338985 magnetization 

 Broyden mixing:
  rms(total) = 0.16110E+00    rms(broyden)= 0.16107E+00
  rms(prec ) = 0.16562E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3736
  1.9880  2.7593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1736.19312736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.69572376
  PAW double counting   =       935.42204713     -937.01303558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.78309981
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.71843664 eV

  energy without entropy =      -13.71843664  energy(sigma->0) =      -13.71843664


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




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


    POTLOK:  cpu time    0.1136: real time    0.1142
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2413: real time    0.2413
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0248: real time    0.0248
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3846: real time    0.3852

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.2115350E-01  (-0.5803744E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2335949 magnetization 

 Broyden mixing:
  rms(total) = 0.29802E-01    rms(broyden)= 0.29798E-01
  rms(prec ) = 0.35812E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8085
  1.1670  2.4186  1.8399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1740.73619437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.74391415
  PAW double counting   =      1173.86091221    -1175.38822117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.33074918
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69728314 eV

  energy without entropy =      -13.69728314  energy(sigma->0) =      -13.69728314


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




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


    POTLOK:  cpu time    0.1232: real time    0.1233
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2685: real time    0.2686
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0289: real time    0.0289
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.4258: real time    0.4260

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1340190E-02  (-0.4286012E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2332937 magnetization 

 Broyden mixing:
  rms(total) = 0.11636E-01    rms(broyden)= 0.11635E-01
  rms(prec ) = 0.20807E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9977
  1.0874  2.5651  2.5651  1.7732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1741.56877154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76241392
  PAW double counting   =      1145.41918978    -1146.95648772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.50534261
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69594295 eV

  energy without entropy =      -13.69594295  energy(sigma->0) =      -13.69594295


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




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


    POTLOK:  cpu time    0.1206: real time    0.1207
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2424: real time    0.2425
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0285: real time    0.0285
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3958: real time    0.3959

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.3670333E-02  (-0.2691378E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2331091 magnetization 

 Broyden mixing:
  rms(total) = 0.55736E-02    rms(broyden)= 0.55731E-02
  rms(prec ) = 0.10665E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9335
  3.1178  2.4846  1.7806  1.0399  1.2446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1744.78331262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79111764
  PAW double counting   =      1129.62617387    -1131.15625980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.32304691
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69227262 eV

  energy without entropy =      -13.69227262  energy(sigma->0) =      -13.69227262


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




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


    POTLOK:  cpu time    0.1127: real time    0.1127
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2563: real time    0.2583
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0252: real time    0.0252
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3990: real time    0.4010

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.5986294E-03  (-0.6087070E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2329124 magnetization 

 Broyden mixing:
  rms(total) = 0.41697E-02    rms(broyden)= 0.41694E-02
  rms(prec ) = 0.73289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3076
  4.9678  2.5009  2.5009  1.8215  1.0777  0.9770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1746.25004650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.80550617
  PAW double counting   =      1137.04518239    -1138.57447266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.87089859
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69167399 eV

  energy without entropy =      -13.69167399  energy(sigma->0) =      -13.69167399


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




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


    POTLOK:  cpu time    0.0992: real time    0.0992
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1695: real time    0.1695
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2899: real time    0.2899

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.4048777E-03  (-0.6031528E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2327721 magnetization 

 Broyden mixing:
  rms(total) = 0.20028E-02    rms(broyden)= 0.20025E-02
  rms(prec ) = 0.29949E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3932
  5.8291  2.5255  2.5255  1.9179  1.9179  1.0183  1.0183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1748.06631476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.81373210
  PAW double counting   =      1132.50476900    -1134.03651999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.06080044
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69207887 eV

  energy without entropy =      -13.69207887  energy(sigma->0) =      -13.69207887


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




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


    POTLOK:  cpu time    0.0894: real time    0.0895
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1684: real time    0.1685
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2786: real time    0.2788

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9283729E-03  (-0.1263355E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2327513 magnetization 

 Broyden mixing:
  rms(total) = 0.10119E-02    rms(broyden)= 0.10118E-02
  rms(prec ) = 0.15550E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5403
  7.1551  3.5031  2.3457  2.3457  1.7534  1.0042  1.0042  1.2107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1748.42541925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.81388937
  PAW double counting   =      1134.44306113    -1135.97430638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.70328733
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69300724 eV

  energy without entropy =      -13.69300724  energy(sigma->0) =      -13.69300724


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




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


    POTLOK:  cpu time    0.0860: real time    0.0860
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1656: real time    0.1656
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0167: real time    0.0167
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2715: real time    0.2715

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5050308E-03  (-0.8063489E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2327792 magnetization 

 Broyden mixing:
  rms(total) = 0.65573E-03    rms(broyden)= 0.65572E-03
  rms(prec ) = 0.83553E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8342
  8.2551  4.5707  3.1058  2.6079  2.1052  1.8017  1.0647  1.0038  0.9931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1748.48482623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.81045690
  PAW double counting   =      1134.59391075    -1136.12462730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.64148159
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69351227 eV

  energy without entropy =      -13.69351227  energy(sigma->0) =      -13.69351227


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




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


    POTLOK:  cpu time    0.0907: real time    0.0907
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1506: real time    0.1506
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0160: real time    0.0160
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2605: real time    0.2605

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2260896E-03  (-0.4089886E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2327740 magnetization 

 Broyden mixing:
  rms(total) = 0.29740E-03    rms(broyden)= 0.29740E-03
  rms(prec ) = 0.34697E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6231
  8.2353  4.7204  2.8486  2.4652  2.1889  1.7847  1.1106  1.0117  1.0117  0.8542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1748.55999146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.81073746
  PAW double counting   =      1133.73555406    -1135.26632411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.56676952
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69373836 eV

  energy without entropy =      -13.69373836  energy(sigma->0) =      -13.69373836


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




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


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2365: real time    0.2367
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3935: real time    0.3936

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1605333E-06  (-0.3766809E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2327740 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1501.33184723
  -Hartree energ DENC   =     -1748.57480370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.81091027
  PAW double counting   =      1134.09896836    -1135.62980395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.55206471
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69373852 eV

  energy without entropy =      -13.69373852  energy(sigma->0) =      -13.69373852


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -57.1997       2 -57.1997
 
 
 
 E-fermi :  -1.0772     XC(G=0):  -2.3153     alpha+bet : -2.1477

 Fermi energy:        -1.0772192166

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -23.0664      2.00000
      2     -10.7519      2.00000
      3      -9.1546      2.00000
      4      -1.5409      2.00000
      5       0.9479      0.00000
      6       1.8122      0.00000
      7       1.8466      0.00000
      8       2.4352      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.4549      2.00000
      2     -11.7700      2.00000
      3      -7.5182      2.00000
      4      -7.2746      2.00000
      5       3.4550      0.00000
      6       4.6342      0.00000
      7       5.5176      0.00000
      8       6.0681      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.6591      2.00000
      2     -14.4390      2.00000
      3      -9.8313      2.00000
      4      -2.1736      2.00000
      5       0.2964      0.00000
      6       2.2440      0.00000
      7      11.1186      0.00000
      8      11.1192      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.6433      2.00000
      2      -8.8525      2.00000
      3      -8.0238      2.00000
      4      -6.9475      2.00000
      5       3.0325      0.00000
      6       3.1946      0.00000
      7       3.8917      0.00000
      8       3.9568      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.9195      2.00000
      2     -10.7160      2.00000
      3      -7.9779      2.00000
      4      -7.8753      2.00000
      5       4.0645      0.00000
      6       4.8315      0.00000
      7       5.1124      0.00000
      8       5.2332      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -21.2060      2.00000
      2     -14.7881      2.00000
      3      -8.5265      2.00000
      4      -2.4632      2.00000
      5       0.4756      0.00000
      6       4.1152      0.00000
      7       5.1322      0.00000
      8       5.1819      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.1051      2.00000
      2     -14.4345      2.00000
      3      -8.3065      2.00000
      4      -5.6591      2.00000
      5       0.5435      0.00000
      6       7.4010      0.00000
      7       9.3513      0.00000
      8       9.4770      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -16.7326      2.00000
      2     -15.5542      2.00000
      3      -8.3650      2.00000
      4      -3.4773      2.00000
      5       0.7275      0.00000
      6       6.8383      0.00000
      7       8.9597      0.00000
      8      10.3824      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
 10.182  13.539  -0.001   0.000  -0.003   0.002  -0.000   0.016
 13.539  18.002  -0.001   0.000  -0.004   0.003  -0.000   0.021
 -0.001  -0.001  -4.284   0.000   0.001   8.364  -0.000   0.001
  0.000   0.000   0.000  -4.271   0.000  -0.000   8.345  -0.000
 -0.003  -0.004   0.001   0.000  -4.293   0.001  -0.000   8.379
  0.002   0.003   8.364  -0.000   0.001 -18.458   0.000  -0.009
 -0.000  -0.000  -0.000   8.345  -0.000   0.000 -18.437   0.000
  0.016   0.021   0.001  -0.000   8.379  -0.009   0.000 -18.486
 total augmentation occupancy for first ion, spin component:           1
 10.151  -4.847  -0.137  -0.000  -1.154  -0.030   0.000  -0.180
 -4.847   2.413   0.096   0.000   0.640   0.018   0.000   0.097
 -0.137   0.096   2.060   0.000  -0.285   0.181   0.000  -0.002
 -0.000   0.000   0.000   1.325   0.000   0.000   0.090   0.000
 -1.154   0.640  -0.285   0.000   2.076  -0.004   0.000   0.197
 -0.030   0.018   0.181   0.000  -0.004   0.021   0.000  -0.000
  0.000   0.000   0.000   0.090   0.000   0.000   0.007   0.000
 -0.180   0.097  -0.002   0.000   0.197  -0.000   0.000   0.022


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


    CHARGE:  cpu time    0.0164: real time    0.0164
    FORLOC:  cpu time    0.0027: real time    0.0027
    FORNL :  cpu time    0.0072: real time    0.0072
    STRESS:  cpu time    0.0762: real time    0.0762
    FORCOR:  cpu time    0.0890: real time    0.0890
    FORHAR:  cpu time    0.0218: real time    0.0218
    MIXING:  cpu time    0.0029: real time    0.0029
    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)   -0.15154

 E6    (eV) :    -0.1040
 E8    (eV) :    -0.0475
 % E8        : 31.37
    FORVDW:  cpu time    0.0043: real time    0.0043

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.52063     3.52063     3.52063
  Ewald    1782.37919  1787.02218 -2068.06956   -23.10403    -0.00000    -0.00000
  Hartree  1731.81638  1739.60702 -1722.80128    -5.66418    -0.00000    -0.00000
  E(xc)     -30.97363   -30.97914   -32.15650     0.04948    -0.00000     0.00000
  Local   -3592.58407 -3609.37798  3684.53849    24.40448     0.00000     0.00000
  n-local    -9.09431   -10.41705    -8.24036     2.90659    -0.00000     0.00000
  augment    -1.13376    -1.04588    -0.89234     0.06134    -0.00000    -0.00000
  Kinetic   126.10840   142.21198   144.05512   -19.58600     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15584    -0.15620    -0.00039     0.00128     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       9.88300    20.38556    -0.04619   -20.93105     0.00000     0.00000
  in kB     169.65620   349.94811    -0.79291  -359.31223     0.00000     0.00000
  external pressure =      172.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       93.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.779E+02 -.138E+02 -.635E-08   0.863E+02 0.137E+02 0.346E-20   0.223E+00 -.137E+01 0.331E-23   -.387E-03 0.176E-03 0.570E-13
   0.779E+02 0.138E+02 0.635E-08   -.863E+02 -.137E+02 -.243E-20   -.223E+00 0.137E+01 0.331E-23   0.387E-03 -.176E-03 0.556E-13
 -----------------------------------------------------------------------------------------------
   0.107E-13 0.571E-13 -.563E-11   0.000E+00 -.355E-14 0.103E-20   -.278E-16 0.000E+00 0.662E-23   -.620E-15 -.117E-14 0.113E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.37274      0.83289     10.00000         8.637951     -1.468669      0.000000
      2.74548      1.66578     10.00000        -8.637951      1.468669      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.84527951 eV

  energy  without entropy=      -13.84527951  energy(sigma->0) =      -13.84527951
 


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


    POTLOK:  cpu time    0.1031: real time    0.1031


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




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


    WAVPRE:  cpu time    0.0185: real time    0.0185
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.0021: real time    0.0021
     LOOP+:  cpu time    5.1958: real time    5.1996


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


    POTLOK:  cpu time    0.0947: real time    0.0947
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1640: real time    0.1640
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0200: real time    0.0200
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.2830: real time    0.2831

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.1251540E+01  (-0.9082016E+02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1858872 magnetization 

 Broyden mixing:
  rms(total) = 0.96534E+00    rms(broyden)= 0.96529E+00
  rms(prec ) = 0.10304E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1738.44994021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.15088881
  PAW double counting   =      1134.09225480    -1135.62313620
  entropy T*S    EENTRO =        -0.01497414
  eigenvalues    EBANDS =       -97.18388092
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.44219798 eV

  energy without entropy =      -12.42722384  energy(sigma->0) =      -12.43471091


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




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


    POTLOK:  cpu time    0.0986: real time    0.0987
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1901: real time    0.1901
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0237: real time    0.0237
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3161: real time    0.3162

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1000456E+01  (-0.1589180E+01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2258796 magnetization 

 Broyden mixing:
  rms(total) = 0.60375E+00    rms(broyden)= 0.60374E+00
  rms(prec ) = 0.64238E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1187
  1.1187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1736.82367640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.16616366
  PAW double counting   =      1239.07938794    -1240.53920825
  entropy T*S    EENTRO =        -0.01476870
  eigenvalues    EBANDS =       -97.89622970
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.44174156 eV

  energy without entropy =      -11.42697286  energy(sigma->0) =      -11.43435721


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




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


    POTLOK:  cpu time    0.1071: real time    0.1071
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2057: real time    0.2057
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0244: real time    0.0244
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3412: real time    0.3412

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.7351007E+00  (-0.2561599E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2048937 magnetization 

 Broyden mixing:
  rms(total) = 0.26044E+00    rms(broyden)= 0.26037E+00
  rms(prec ) = 0.27520E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1741
  0.8357  1.5125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1741.35891800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.43260874
  PAW double counting   =      1131.44278270    -1132.96736842
  entropy T*S    EENTRO =        -0.00085658
  eigenvalues    EBANDS =       -92.84147919
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.70664086 eV

  energy without entropy =      -10.70578428  energy(sigma->0) =      -10.70621257


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




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


    POTLOK:  cpu time    0.1076: real time    0.1076
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2164: real time    0.2164
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0242: real time    0.0243
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3522: real time    0.3523

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.7928935E-01  (-0.1804736E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1999930 magnetization 

 Broyden mixing:
  rms(total) = 0.13065E+00    rms(broyden)= 0.13064E+00
  rms(prec ) = 0.13765E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4192
  0.9165  1.2412  2.0999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1739.13411626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.41341381
  PAW double counting   =      1063.15787508    -1064.66729518
  entropy T*S    EENTRO =        -0.00929899
  eigenvalues    EBANDS =       -94.97451985
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.62735152 eV

  energy without entropy =      -10.61805252  energy(sigma->0) =      -10.62270202


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




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


    POTLOK:  cpu time    0.1060: real time    0.1060
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2468: real time    0.2468
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0243: real time    0.0243
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3812: real time    0.3812

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.1301961E-01  (-0.4709310E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1932969 magnetization 

 Broyden mixing:
  rms(total) = 0.37933E-01    rms(broyden)= 0.37921E-01
  rms(prec ) = 0.39559E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4964
  2.0120  2.0120  0.9807  0.9807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1736.40104880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.36338943
  PAW double counting   =      1010.27077575    -1011.75340298
  entropy T*S    EENTRO =        -0.01923314
  eigenvalues    EBANDS =       -97.66140205
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61433191 eV

  energy without entropy =      -10.59509876  energy(sigma->0) =      -10.60471533


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




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


    POTLOK:  cpu time    0.1057: real time    0.1057
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2346: real time    0.2346
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0320: real time    0.0320
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3777: real time    0.3777

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1729064E-03  (-0.6018988E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1961404 magnetization 

 Broyden mixing:
  rms(total) = 0.17610E-01    rms(broyden)= 0.17610E-01
  rms(prec ) = 0.18834E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4770
  2.6626  1.5858  1.2450  0.9459  0.9459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1736.27085293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.36039731
  PAW double counting   =      1004.87266595    -1006.35160978
  entropy T*S    EENTRO =        -0.01937649
  eigenvalues    EBANDS =       -97.79231876
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61450481 eV

  energy without entropy =      -10.59512832  energy(sigma->0) =      -10.60481657


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




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


    POTLOK:  cpu time    0.1084: real time    0.1085
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2051: real time    0.2052
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0193: real time    0.0193
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3362: real time    0.3364

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1237201E-04  (-0.1246342E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1951566 magnetization 

 Broyden mixing:
  rms(total) = 0.62994E-02    rms(broyden)= 0.62987E-02
  rms(prec ) = 0.70982E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3478
  2.6001  1.5068  1.5068  0.9149  0.9149  0.6435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1735.92159016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.36386125
  PAW double counting   =       995.70898011     -997.18671198
  entropy T*S    EENTRO =        -0.01961187
  eigenvalues    EBANDS =       -98.14603442
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61451718 eV

  energy without entropy =      -10.59490531  energy(sigma->0) =      -10.60471125


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




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


    POTLOK:  cpu time    0.0867: real time    0.0867
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1669: real time    0.1669
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2749: real time    0.2750

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.5430969E-04  (-0.1866400E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1951639 magnetization 

 Broyden mixing:
  rms(total) = 0.29199E-02    rms(broyden)= 0.29195E-02
  rms(prec ) = 0.38741E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5409
  2.7338  2.2459  1.6159  0.8746  0.8746  1.2209  1.2209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1735.90630032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.36633250
  PAW double counting   =       998.07186795     -999.55087979
  entropy T*S    EENTRO =        -0.01887422
  eigenvalues    EBANDS =       -98.16330750
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61457149 eV

  energy without entropy =      -10.59569727  energy(sigma->0) =      -10.60513438


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




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


    POTLOK:  cpu time    0.0847: real time    0.0847
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1594: real time    0.1594
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0186: real time    0.0186
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2660: real time    0.2660

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1306410E-03  (-0.1010494E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1951650 magnetization 

 Broyden mixing:
  rms(total) = 0.21070E-02    rms(broyden)= 0.21070E-02
  rms(prec ) = 0.26152E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5089
  2.8551  2.5558  1.5160  1.3875  0.9850  0.9850  0.8935  0.8935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1735.46392210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.36188491
  PAW double counting   =      1002.11357631    -1003.59224194
  entropy T*S    EENTRO =        -0.01890819
  eigenvalues    EBANDS =       -98.60168101
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61470214 eV

  energy without entropy =      -10.59579395  energy(sigma->0) =      -10.60524804


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




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


    POTLOK:  cpu time    0.0862: real time    0.0862
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1869: real time    0.1870
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2942: real time    0.2942

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1323018E-04  (-0.1080285E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1951250 magnetization 

 Broyden mixing:
  rms(total) = 0.16296E-02    rms(broyden)= 0.16296E-02
  rms(prec ) = 0.19737E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8856
  5.2248  2.6588  2.2284  1.5303  1.5303  1.0458  0.9849  0.8836  0.8836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1735.32654605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.36037499
  PAW double counting   =      1002.25860700    -1003.73720575
  entropy T*S    EENTRO =        -0.01903072
  eigenvalues    EBANDS =       -98.73750473
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61471537 eV

  energy without entropy =      -10.59568465  energy(sigma->0) =      -10.60520001


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




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.0842
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1815: real time    0.1815
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0273: real time    0.0282
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2975: real time    0.2984

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.4242555E-04  (-0.5149666E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1950394 magnetization 

 Broyden mixing:
  rms(total) = 0.51741E-03    rms(broyden)= 0.51672E-03
  rms(prec ) = 0.62008E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8169
  5.4141  2.7068  2.1938  1.5499  1.5499  0.9893  0.9893  0.8799  0.8799  1.0163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1734.99380554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.35803402
  PAW double counting   =      1000.77672163    -1002.25550477
  entropy T*S    EENTRO =        -0.01925502
  eigenvalues    EBANDS =       -99.06753800
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61475779 eV

  energy without entropy =      -10.59550278  energy(sigma->0) =      -10.60513028


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1965: real time    0.1965
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0211: real time    0.0211
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3868: real time    0.3869

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5577900E-05  (-0.7945335E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1950575 magnetization 

 Broyden mixing:
  rms(total) = 0.27813E-03    rms(broyden)= 0.27812E-03
  rms(prec ) = 0.36569E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0058
  6.9292  2.7475  2.5549  1.6737  1.6737  1.6399  0.8819  0.8819  1.0616  1.0616
  0.9577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1734.98035743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.35814267
  PAW double counting   =      1000.86750583    -1002.34625311
  entropy T*S    EENTRO =        -0.01922736
  eigenvalues    EBANDS =       -99.08116385
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61476337 eV

  energy without entropy =      -10.59553601  energy(sigma->0) =      -10.60514969


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




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1075: real time    0.1075
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1892: real time    0.1893
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0210: real time    0.0210
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3216: real time    0.3217

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9676406E-05  (-0.1253661E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1950515 magnetization 

 Broyden mixing:
  rms(total) = 0.12156E-03    rms(broyden)= 0.12155E-03
  rms(prec ) = 0.15964E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1368
  7.6573  3.7907  2.6762  1.7970  1.7188  1.7188  1.3482  0.8840  0.8840  1.1043
  1.1043  0.9574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1734.94510531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.35814421
  PAW double counting   =      1001.00129227    -1002.47993346
  entropy T*S    EENTRO =        -0.01922553
  eigenvalues    EBANDS =       -99.11653512
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61477305 eV

  energy without entropy =      -10.59554752  energy(sigma->0) =      -10.60516028


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




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1021
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1977: real time    0.1977
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0230: real time    0.0230
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3275: real time    0.3276

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3673080E-05  (-0.4205099E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1950596 magnetization 

 Broyden mixing:
  rms(total) = 0.95308E-04    rms(broyden)= 0.95304E-04
  rms(prec ) = 0.10693E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2043
  8.2231  4.4282  2.6869  2.5377  1.6597  1.5304  1.5304  1.2830  0.8845  0.8845
  1.0223  1.0223  0.9626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1734.93624761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.35823265
  PAW double counting   =      1000.94368195    -1002.42234005
  entropy T*S    EENTRO =        -0.01922472
  eigenvalues    EBANDS =       -99.12546883
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61477672 eV

  energy without entropy =      -10.59555200  energy(sigma->0) =      -10.60516436


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




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time    0.1046: real time    0.1046
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2186: real time    0.2187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0243: real time    0.0243
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3526: real time    0.3527

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1088416E-05  (-0.1844962E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1950562 magnetization 

 Broyden mixing:
  rms(total) = 0.68932E-04    rms(broyden)= 0.68928E-04
  rms(prec ) = 0.74556E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2591
  8.4586  4.9168  2.8479  2.6793  1.8428  1.8428  1.5427  1.5427  0.8845  0.8845
  1.1194  1.1194  0.9728  0.9728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1734.93319834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.35825401
  PAW double counting   =      1001.08826406    -1002.56694008
  entropy T*S    EENTRO =        -0.01921547
  eigenvalues    EBANDS =       -99.12853187
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61477781 eV

  energy without entropy =      -10.59556234  energy(sigma->0) =      -10.60517007


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




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time    0.1122: real time    0.1122
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2188: real time    0.2188
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3323: real time    0.3323

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.4990828E-06  (-0.7279517E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1950562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1498.76538190
  -Hartree energ DENC   =     -1734.92984577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.35823499
  PAW double counting   =      1001.02135799    -1002.50004548
  entropy T*S    EENTRO =        -0.01921937
  eigenvalues    EBANDS =       -99.13185055
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61477831 eV

  energy without entropy =      -10.59555894  energy(sigma->0) =      -10.60516862


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.2025       2 -59.2025
 
 
 
 E-fermi :  -0.8734     XC(G=0):  -2.2874     alpha+bet : -2.1477

 Fermi energy:        -0.8733670640

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.3481      2.00000
      2     -11.9778      2.00000
      3     -11.5418      2.00000
      4      -0.7452      0.06989
      5       0.9441      0.00000
      6       1.7691      0.00000
      7       2.2664      0.00000
      8       2.6738      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.5794      2.00000
      2     -14.4535      2.00000
      3      -8.3911      2.00000
      4      -6.3055      2.00000
      5       1.1596      0.00000
      6       3.2931      0.00000
      7       5.1448      0.00000
      8       6.4794      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.5881      2.00000
      2     -15.9373      2.00000
      3     -10.7047      2.00000
      4      -5.0396      2.00000
      5      -0.8684      0.94365
      6       3.0302      0.00000
      7       9.0536      0.00000
      8      11.2354      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -22.8678      2.00000
      2     -11.5747      2.00000
      3      -9.7785      2.00000
      4      -4.8469      2.00000
      5       1.1487      0.00000
      6       3.0142      0.00000
      7       3.8319      0.00000
      8       4.3654      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.3162      2.00000
      2     -11.3049      2.00000
      3      -9.0694      2.00000
      4      -8.6965      2.00000
      5       2.6823      0.00000
      6       3.7714      0.00000
      7       5.1429      0.00000
      8       5.2396      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.5770      2.00000
      2     -16.3713      2.00000
      3      -9.1723      2.00000
      4      -0.9591      1.77468
      5      -0.7153      0.02540
      6       3.9262      0.00000
      7       5.1100      0.00000
      8       5.5737      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.5765      2.00000
      2     -15.5103      2.00000
      3      -8.6310      2.00000
      4      -6.4427      2.00000
      5      -0.8900      1.18637
      6       4.2437      0.00000
      7       8.9684      0.00000
      8       9.7422      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.4971      2.00000
      2     -16.1495      2.00000
      3      -7.9265      2.00000
      4      -4.5275      2.00000
      5      -0.4042      0.00000
      6       1.0931      0.00000
      7       5.8819      0.00000
      8      10.3766      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
 10.300  13.699   0.007   0.000   0.006  -0.032  -0.000  -0.025
 13.699  18.219   0.009   0.000   0.008  -0.043  -0.000  -0.033
  0.007   0.009  -4.419   0.000  -0.014   8.624  -0.000   0.023
  0.000   0.000   0.000  -4.365   0.000  -0.000   8.532  -0.000
  0.006   0.008  -0.014   0.000  -4.397   0.023  -0.000   8.588
 -0.032  -0.043   8.624  -0.000   0.023 -18.974   0.000  -0.036
 -0.000  -0.000  -0.000   8.532  -0.000   0.000 -18.810   0.000
 -0.025  -0.033   0.023  -0.000   8.588  -0.036   0.000 -18.913
 total augmentation occupancy for first ion, spin component:           1
  9.233  -4.327   1.094   0.000   0.877   0.137   0.000   0.124
 -4.327   2.208  -0.545   0.000  -0.500  -0.069   0.000  -0.066
  1.094  -0.545   1.907   0.000   0.319   0.186   0.000   0.039
  0.000   0.000   0.000   1.546   0.000  -0.000   0.081   0.000
  0.877  -0.500   0.319   0.000   1.612   0.040   0.000   0.149
  0.137  -0.069   0.186  -0.000   0.040   0.021   0.000   0.004
  0.000   0.000  -0.000   0.081  -0.000   0.000   0.006  -0.000
  0.124  -0.066   0.039   0.000   0.149   0.004  -0.000   0.016


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


    CHARGE:  cpu time    0.0239: real time    0.0239
    FORLOC:  cpu time    0.0040: real time    0.0040
    FORNL :  cpu time    0.0104: real time    0.0104
    STRESS:  cpu time    0.1135: real time    0.1135
    FORCOR:  cpu time    0.1138: real time    0.1138
    FORHAR:  cpu time    0.0271: real time    0.0271
    MIXING:  cpu time    0.0042: real time    0.0042
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.15127

 E6    (eV) :    -0.1038
 E8    (eV) :    -0.0474
 % E8        : 31.35
    FORVDW:  cpu time    0.0043: real time    0.0043

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.52063     3.52063     3.52063
  Ewald    1750.91747  1815.91739 -2068.06956    39.53218    -0.00000    -0.00000
  Hartree  1719.87354  1728.88268 -1713.83094     0.89832    -0.00000    -0.00000
  E(xc)     -30.50059   -30.34264   -31.68188     0.11820     0.00000     0.00000
  Local   -3553.95287 -3610.71877  3665.16012   -29.90952     0.00000     0.00000
  n-local    -4.88962    -5.20677    -8.58435     1.22858    -0.00000    -0.00000
  augment    -0.85348    -1.03146    -0.62337    -0.12248    -0.00000    -0.00000
  Kinetic   128.16682   119.06343   154.06352   -10.06945     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15943    -0.15933    -0.00039     0.00271    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.12246    19.92517    -0.04622     1.67854     0.00000     0.00000
  in kB     208.09994   342.04482    -0.79338    28.81455     0.00000     0.00000
  external pressure =      183.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       93.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.555E+02 0.582E+02 -.880E-07   -.671E+02 -.752E+02 -.470E-19   -.176E+00 -.611E+01 0.207E-23   -.517E-05 0.774E-04 0.514E-13
   -.555E+02 -.582E+02 0.880E-07   0.671E+02 0.752E+02 0.459E-19   0.176E+00 0.611E+01 0.186E-23   0.517E-05 -.774E-04 0.520E-13
 -----------------------------------------------------------------------------------------------
   0.747E-13 0.785E-13 0.811E-12   0.000E+00 0.000E+00 -.105E-20   -.833E-16 0.178E-14 0.393E-23   -.167E-14 0.813E-15 0.103E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.78946      0.76204     10.00000       -11.772443    -23.113841     -0.000000
      2.32876      1.73664     10.00000        11.772443     23.113841      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.76604499 eV

  energy  without entropy=      -10.74682562  energy(sigma->0) =      -10.75643531
 
 d Force = 0.4355337E+00[-0.654E+01, 0.741E+01]  d Energy =-0.3079235E+01 0.351E+01
 d Force = 0.1236875E+02[-0.452E+02, 0.700E+02]  d Ewald  = 0.2566465E+01 0.980E+01


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


    POTLOK:  cpu time    0.1106: real time    0.1106


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


 Steepest descent step on ions:
 trial-energy change:    3.079235  1 .order   -0.435534   -7.407292    6.536225
  (g-gl).g = 0.741E+01      g.g   = 0.741E+01  gl.gl    = 0.000E+00
 g(Force)  = 0.741E+01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.53124  (harmonic =   0.53124) maximal distance =0.22137527
 next E    =   -15.812788   (d E  =  -1.96751)


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


    WAVPRE:  cpu time    0.0215: real time    0.0215
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0029: real time    0.0029
     LOOP+:  cpu time    5.6798: real time    5.6814


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


    POTLOK:  cpu time    0.1071: real time    0.1072
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1866: real time    0.1867
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0394: real time    0.0394
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3381: real time    0.3383

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2961407E+01  (-0.2116660E+02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1713251 magnetization 

 Broyden mixing:
  rms(total) = 0.40396E+00    rms(broyden)= 0.40387E+00
  rms(prec ) = 0.43541E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1485.95903494
  -Hartree energ DENC   =     -1729.48018608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.04836798
  PAW double counting   =      1000.99061900    -1002.46930760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.44592132
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.57618509 eV

  energy without entropy =      -13.57618509  energy(sigma->0) =      -13.57618509


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




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


    POTLOK:  cpu time    0.1110: real time    0.1110
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1939: real time    0.1939
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0185: real time    0.0185
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3267: real time    0.3267

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.2308613E+00  (-0.3131396E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1882135 magnetization 

 Broyden mixing:
  rms(total) = 0.20172E+00    rms(broyden)= 0.20170E+00
  rms(prec ) = 0.21427E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4278
  1.4278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1485.95903494
  -Hartree energ DENC   =     -1726.13944765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.90232085
  PAW double counting   =       961.67316691     -963.07233613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.48927072
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.34532382 eV

  energy without entropy =      -13.34532382  energy(sigma->0) =      -13.34532382


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




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


    POTLOK:  cpu time    0.0879: real time    0.0879
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1853: real time    0.1853
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2930: real time    0.2930

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.9741210E-01  (-0.3441950E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1913712 magnetization 

 Broyden mixing:
  rms(total) = 0.66277E-01    rms(broyden)= 0.66272E-01
  rms(prec ) = 0.68010E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5203
  1.1830  1.8576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1485.95903494
  -Hartree energ DENC   =     -1725.36019492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.87173123
  PAW double counting   =       884.44080302     -885.82718951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.15330446
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.24791172 eV

  energy without entropy =      -13.24791172  energy(sigma->0) =      -13.24791172


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




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


    POTLOK:  cpu time    0.0859: real time    0.0859
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2113: real time    0.2113
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0166: real time    0.0166
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.3167: real time    0.3167

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6632749E-03  (-0.3663682E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1919086 magnetization 

 Broyden mixing:
  rms(total) = 0.29294E-01    rms(broyden)= 0.29292E-01
  rms(prec ) = 0.29714E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9592
  3.0714  1.0314  1.7748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1485.95903494
  -Hartree energ DENC   =     -1725.12589885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.86624472
  PAW double counting   =       844.18783116     -845.57246196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.38453298
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.24857500 eV

  energy without entropy =      -13.24857500  energy(sigma->0) =      -13.24857500


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




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


    POTLOK:  cpu time    0.0851: real time    0.0851
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1869: real time    0.1870
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0165: real time    0.0165
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2915: real time    0.2915

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.3695995E-03  (-0.1755704E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1918725 magnetization 

 Broyden mixing:
  rms(total) = 0.77888E-02    rms(broyden)= 0.77887E-02
  rms(prec ) = 0.79541E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5942
  2.5406  1.6943  0.9498  1.1923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1485.95903494
  -Hartree energ DENC   =     -1724.88853021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.86337741
  PAW double counting   =       812.00669569     -813.39179573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.61893468
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.24894460 eV

  energy without entropy =      -13.24894460  energy(sigma->0) =      -13.24894460


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




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


    POTLOK:  cpu time    0.0826: real time    0.0826
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1783: real time    0.1783
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2812: real time    0.2813

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1457647E-07  (-0.8760731E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1919078 magnetization 

 Broyden mixing:
  rms(total) = 0.19827E-02    rms(broyden)= 0.19826E-02
  rms(prec ) = 0.22242E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8916
  3.1485  2.5149  1.0290  1.0290  1.7368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1485.95903494
  -Hartree energ DENC   =     -1724.86210712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.86283828
  PAW double counting   =       818.83474610     -820.21947157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.64519321
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.24894461 eV

  energy without entropy =      -13.24894461  energy(sigma->0) =      -13.24894461


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




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


    POTLOK:  cpu time    0.0847: real time    0.0847
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1735: real time    0.1735
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0164: real time    0.0164
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2775: real time    0.2775

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.4632330E-04  (-0.2724143E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1919396 magnetization 

 Broyden mixing:
  rms(total) = 0.71312E-03    rms(broyden)= 0.71307E-03
  rms(prec ) = 0.92310E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6787
  2.5206  2.5206  1.0082  1.0082  1.5614  1.4529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1485.95903494
  -Hartree energ DENC   =     -1724.68861099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.86065475
  PAW double counting   =       820.59728021     -821.98165169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.81690613
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.24899093 eV

  energy without entropy =      -13.24899093  energy(sigma->0) =      -13.24899093


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




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


    POTLOK:  cpu time    0.0849: real time    0.0849
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2210: real time    0.2213
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.3267: real time    0.3269

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1613879E-05  (-0.2035334E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1919332 magnetization 

 Broyden mixing:
  rms(total) = 0.27619E-03    rms(broyden)= 0.27619E-03
  rms(prec ) = 0.60305E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9303
  3.8505  2.5768  2.3149  1.6966  1.0541  1.0432  0.9761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1485.95903494
  -Hartree energ DENC   =     -1724.68093753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.86079424
  PAW double counting   =       820.29454648     -821.67909113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.82454753
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.24899255 eV

  energy without entropy =      -13.24899255  energy(sigma->0) =      -13.24899255


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




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


    POTLOK:  cpu time    0.0896: real time    0.0896
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1882: real time    0.1882
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0203: real time    0.0203
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3022: real time    0.3022

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2875127E-04  (-0.1306240E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1919405 magnetization 

 Broyden mixing:
  rms(total) = 0.18171E-03    rms(broyden)= 0.18170E-03
  rms(prec ) = 0.23698E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9320
  4.4774  2.6362  2.4561  1.6634  1.2737  1.0189  1.0189  0.9114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1485.95903494
  -Hartree energ DENC   =     -1724.50755841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.85953403
  PAW double counting   =       820.47985797     -821.86465862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.99643918
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.24902130 eV

  energy without entropy =      -13.24902130  energy(sigma->0) =      -13.24902130


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




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


    POTLOK:  cpu time    0.1036: real time    0.1036
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2351: real time    0.2351
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0214: real time    0.0215
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3643: real time    0.3644

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1998322E-05  (-0.2657669E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1919449 magnetization 

 Broyden mixing:
  rms(total) = 0.98631E-04    rms(broyden)= 0.98623E-04
  rms(prec ) = 0.13912E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2366
  7.0791  2.7635  2.3686  2.2041  1.6853  1.0945  1.0118  1.0118  0.9108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1485.95903494
  -Hartree energ DENC   =     -1724.48486563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.85938795
  PAW double counting   =       820.39008817     -821.77484039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.01903630
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.24902330 eV

  energy without entropy =      -13.24902330  energy(sigma->0) =      -13.24902330


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




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


    POTLOK:  cpu time    0.1080: real time    0.1080
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.2293: real time    0.2293
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0221: real time    0.0221
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3655: real time    0.3656

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1612552E-05  (-0.2374913E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1919471 magnetization 

 Broyden mixing:
  rms(total) = 0.40091E-04    rms(broyden)= 0.40082E-04
  rms(prec ) = 0.63083E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2898
  7.4730  2.8150  2.8150  2.3976  1.7607  1.5820  1.1012  1.0142  1.0142  0.9255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1485.95903494
  -Hartree energ DENC   =     -1724.46348022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.85925624
  PAW double counting   =       820.39172801     -821.77641330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04035855
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.24902491 eV

  energy without entropy =      -13.24902491  energy(sigma->0) =      -13.24902491


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




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


    POTLOK:  cpu time    0.1061: real time    0.1061
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2034: real time    0.2034
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0225: real time    0.0225
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3369: real time    0.3369

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1463586E-05  (-0.9839865E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1919468 magnetization 

 Broyden mixing:
  rms(total) = 0.21447E-04    rms(broyden)= 0.21447E-04
  rms(prec ) = 0.29017E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3790
  8.1355  4.0758  2.6477  2.2560  2.2560  1.7052  1.0739  1.0739  0.9225  1.0113
  1.0113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1485.95903494
  -Hartree energ DENC   =     -1724.46007263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.85931627
  PAW double counting   =       820.37308587     -821.75776972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04382908
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.24902637 eV

  energy without entropy =      -13.24902637  energy(sigma->0) =      -13.24902637


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1090: real time    0.1090
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2237: real time    0.2238
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3341: real time    0.3342

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.8336440E-07  (-0.1940235E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1919468 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1485.95903494
  -Hartree energ DENC   =     -1724.45875877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.85934760
  PAW double counting   =       820.36930429     -821.75400627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.04515621
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.24902646 eV

  energy without entropy =      -13.24902646  energy(sigma->0) =      -13.24902646


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.3648       2 -59.3648
 
 
 
 E-fermi :  -2.0049     XC(G=0):  -2.2646     alpha+bet : -2.1477

 Fermi energy:        -2.0049124458

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.2733      2.00000
      2     -13.1860      2.00000
      3     -11.3030      2.00000
      4       0.9594      0.00000
      5       1.4248      0.00000
      6       1.9340      0.00000
      7       2.3448      0.00000
      8       3.2340      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.1410      2.00000
      2     -15.2300      2.00000
      3      -7.9213      2.00000
      4      -5.8688      2.00000
      5       1.5222      0.00000
      6       2.0505      0.00000
      7       5.1090      0.00000
      8       6.0709      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.5373      2.00000
      2     -14.6020      2.00000
      3     -13.1179      2.00000
      4      -4.6179      2.00000
      5      -1.3034      0.00000
      6       2.7153      0.00000
      7       8.4117      0.00000
      8       9.6296      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -22.6880      2.00000
      2     -11.9439      2.00000
      3      -9.5882      2.00000
      4      -3.3074      2.00000
      5      -0.3550      0.00000
      6       3.0891      0.00000
      7       3.9825      0.00000
      8       4.4383      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.0105      2.00000
      2     -12.6494      2.00000
      3      -8.3669      2.00000
      4      -7.8260      2.00000
      5       2.0629      0.00000
      6       4.0602      0.00000
      7       5.0880      0.00000
      8       5.1746      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.0374      2.00000
      2     -17.8499      2.00000
      3      -8.2876      2.00000
      4      -2.4684      2.00000
      5       0.3962      0.00000
      6       4.0912      0.00000
      7       5.6151      0.00000
      8       6.4918      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.3111      2.00000
      2     -17.4004      2.00000
      3      -8.1362      2.00000
      4      -4.3191      2.00000
      5      -3.6293      2.00000
      6       5.7125      0.00000
      7       9.2802      0.00000
      8       9.5613      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.2913      2.00000
      2     -16.2888      2.00000
      3      -8.7630      2.00000
      4      -4.2194      2.00000
      5      -0.7715      0.00000
      6      -0.5207      0.00000
      7       7.4130      0.00000
      8      10.1502      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
 10.294  13.691  -0.000  -0.000   0.000   0.000   0.000  -0.004
 13.691  18.208  -0.001  -0.000   0.000   0.000   0.000  -0.006
 -0.000  -0.001  -4.420   0.000  -0.007   8.644  -0.000   0.011
 -0.000  -0.000   0.000  -4.385  -0.000  -0.000   8.581   0.000
  0.000   0.000  -0.007  -0.000  -4.417   0.011   0.000   8.639
  0.000   0.000   8.644  -0.000   0.011 -19.047   0.000  -0.016
  0.000   0.000  -0.000   8.581   0.000   0.000 -18.930  -0.000
 -0.004  -0.006   0.011   0.000   8.639  -0.016  -0.000 -19.038
 total augmentation occupancy for first ion, spin component:           1
  8.002  -3.636   0.243   0.000   0.208   0.031   0.000   0.020
 -3.636   1.772  -0.127   0.000  -0.062  -0.015  -0.000  -0.007
  0.243  -0.127   1.627   0.000   0.315   0.162  -0.000   0.053
  0.000   0.000   0.000   1.510   0.000   0.000   0.068   0.000
  0.208  -0.062   0.315   0.000   1.607   0.053  -0.000   0.155
  0.031  -0.015   0.162   0.000   0.053   0.019  -0.000   0.006
  0.000  -0.000  -0.000   0.068  -0.000  -0.000   0.004   0.000
  0.020  -0.007   0.053   0.000   0.155   0.006   0.000   0.017


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


    CHARGE:  cpu time    0.0228: real time    0.0228
    FORLOC:  cpu time    0.0040: real time    0.0040
    FORNL :  cpu time    0.0103: real time    0.0103
    STRESS:  cpu time    0.1122: real time    0.1122
    FORCOR:  cpu time    0.1430: real time    0.1431
    FORHAR:  cpu time    0.0227: real time    0.0227
    MIXING:  cpu time    0.0029: real time    0.0029
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.15098

 E6    (eV) :    -0.1037
 E8    (eV) :    -0.0473
 % E8        : 31.31
    FORVDW:  cpu time    0.0037: real time    0.0037

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.52063     3.52063     3.52063
  Ewald    1773.10809  1780.92043 -2068.06956    46.11143    -0.00000    -0.00000
  Hartree  1718.70101  1719.29678 -1713.54274     4.53797    -0.00000    -0.00000
  E(xc)     -29.83931   -29.81346   -31.10438     0.14859    -0.00000     0.00000
  Local   -3571.31373 -3577.80384  3665.62745   -43.75028    -0.00000    -0.00000
  n-local    -5.72621    -5.39600   -10.19659     1.94376    -0.00000    -0.00000
  augment    -0.82149    -0.84380    -0.59426    -0.05982    -0.00000     0.00000
  Kinetic   118.74772   115.10003   154.32151   -14.81115     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.16093    -0.15948    -0.00039     0.00194     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       6.21579     4.82128    -0.03833    -5.87755     0.00000     0.00000
  in kB     106.70315    82.76439    -0.65793  -100.89682     0.00000     0.00000
  external pressure =       62.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       93.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.524E+01 0.120E+02 -.363E-07   -.832E+01 -.122E+02 0.170E-19   -.540E+01 -.709E+00 0.496E-23   0.888E-04 0.722E-04 0.612E-13
   -.524E+01 -.120E+02 0.363E-07   0.832E+01 0.122E+02 -.173E-19   0.540E+01 0.709E+00 0.331E-23   -.888E-04 -.722E-04 0.609E-13
 -----------------------------------------------------------------------------------------------
   -.272E-13 0.272E-13 0.912E-12   -.355E-14 -.355E-14 -.314E-21   0.000E+00 0.000E+00 0.827E-23   -.767E-15 0.265E-15 0.122E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59412      0.79525     10.00000        -8.479904     -0.961537      0.000000
      2.52410      1.70342     10.00000         8.479904      0.961537     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.40000591 eV

  energy  without entropy=      -13.40000591  energy(sigma->0) =      -13.40000591
 
 d Force = 0.3156524E+01[ 0.325E+01, 0.306E+01]  d Energy = 0.2633961E+01 0.523E+00
 d Force = 0.1182463E+02[ 0.244E+01, 0.212E+02]  d Ewald  = 0.1280635E+02-0.982E+00


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


    POTLOK:  cpu time    0.0911: real time    0.0911


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




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


    WAVPRE:  cpu time    0.0161: real time    0.0161
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0021: real time    0.0021
     LOOP+:  cpu time    4.5878: real time    4.5886


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


    POTLOK:  cpu time    0.0893: real time    0.0893
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1456: real time    0.1456
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2550: real time    0.2550

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1080367E+01  (-0.6771188E+01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2045668 magnetization 

 Broyden mixing:
  rms(total) = 0.28036E+00    rms(broyden)= 0.28028E+00
  rms(prec ) = 0.29897E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.50444607
  -Hartree energ DENC   =     -1725.55522914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.92806823
  PAW double counting   =       820.38376757     -821.76846694
  entropy T*S    EENTRO =        -0.00084950
  eigenvalues    EBANDS =      -101.64233753
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.32939326 eV

  energy without entropy =      -14.32854376  energy(sigma->0) =      -14.32896851


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




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


    POTLOK:  cpu time    0.0875: real time    0.0875
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1788: real time    0.1788
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0171: real time    0.0171
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2867: real time    0.2867

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1180761E+00  (-0.9305583E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2008035 magnetization 

 Broyden mixing:
  rms(total) = 0.10295E+00    rms(broyden)= 0.10293E+00
  rms(prec ) = 0.10849E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2865
  1.2865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.50444607
  -Hartree energ DENC   =     -1727.75587280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.99908898
  PAW double counting   =       844.15329956     -845.55087023
  entropy T*S    EENTRO =        -0.01275926
  eigenvalues    EBANDS =       -99.36985749
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21131720 eV

  energy without entropy =      -14.19855794  energy(sigma->0) =      -14.20493757


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




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


    POTLOK:  cpu time    0.0920: real time    0.0921
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1840: real time    0.1840
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0166: real time    0.0166
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2956: real time    0.2957

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1707410E-01  (-0.5592293E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1987230 magnetization 

 Broyden mixing:
  rms(total) = 0.45715E-01    rms(broyden)= 0.45699E-01
  rms(prec ) = 0.47679E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5594
  1.4036  1.7152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.50444607
  -Hartree energ DENC   =     -1727.94863429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00591555
  PAW double counting   =       853.56132433     -854.96174237
  entropy T*S    EENTRO =        -0.00759995
  eigenvalues    EBANDS =       -99.16916041
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.19424310 eV

  energy without entropy =      -14.18664314  energy(sigma->0) =      -14.19044312


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




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


    POTLOK:  cpu time    0.0851: real time    0.0851
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1394: real time    0.1394
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0168: real time    0.0168
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2443: real time    0.2443

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.1441359E-02  (-0.9830379E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2004616 magnetization 

 Broyden mixing:
  rms(total) = 0.14183E-01    rms(broyden)= 0.14182E-01
  rms(prec ) = 0.14904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4225
  2.1746  1.0464  1.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.50444607
  -Hartree energ DENC   =     -1727.18813458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.97974850
  PAW double counting   =       859.91200262     -861.30527437
  entropy T*S    EENTRO =        -0.01065194
  eigenvalues    EBANDS =       -99.90614602
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.19280174 eV

  energy without entropy =      -14.18214980  energy(sigma->0) =      -14.18747577


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




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


    POTLOK:  cpu time    0.0886: real time    0.0886
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1919: real time    0.1919
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0227: real time    0.0227
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3063: real time    0.3063

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.1488758E-03  (-0.8624054E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1999643 magnetization 

 Broyden mixing:
  rms(total) = 0.41073E-02    rms(broyden)= 0.41047E-02
  rms(prec ) = 0.42451E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6025
  2.4677  1.8930  1.0023  1.0470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.50444607
  -Hartree energ DENC   =     -1727.30652026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.98405825
  PAW double counting   =       861.30991734     -862.70518620
  entropy T*S    EENTRO =        -0.00945766
  eigenvalues    EBANDS =       -99.79111838
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.19265286 eV

  energy without entropy =      -14.18319520  energy(sigma->0) =      -14.18792403


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




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


    POTLOK:  cpu time    0.0880: real time    0.0880
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1550: real time    0.1550
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2634: real time    0.2635

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2524658E-04  (-0.8615094E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1999193 magnetization 

 Broyden mixing:
  rms(total) = 0.72087E-03    rms(broyden)= 0.72042E-03
  rms(prec ) = 0.74540E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5389
  2.6481  1.9559  1.1936  0.9484  0.9484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.50444607
  -Hartree energ DENC   =     -1727.30383182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.98386782
  PAW double counting   =       861.75521586     -863.15146277
  entropy T*S    EENTRO =        -0.00946938
  eigenvalues    EBANDS =       -99.79265186
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.19267811 eV

  energy without entropy =      -14.18320873  energy(sigma->0) =      -14.18794342


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




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


    POTLOK:  cpu time    0.0895: real time    0.0896
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2120: real time    0.2123
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0198: real time    0.0198
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.3248: real time    0.3250

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.5350667E-05  (-0.3664800E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1999134 magnetization 

 Broyden mixing:
  rms(total) = 0.45700E-03    rms(broyden)= 0.45696E-03
  rms(prec ) = 0.48020E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6288
  2.4989  2.0946  2.0946  0.9943  1.0453  1.0453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.50444607
  -Hartree energ DENC   =     -1727.30191773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.98378041
  PAW double counting   =       861.93452977     -863.33079287
  entropy T*S    EENTRO =        -0.00946013
  eigenvalues    EBANDS =       -99.79447694
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.19268346 eV

  energy without entropy =      -14.18322333  energy(sigma->0) =      -14.18795340


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




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


    POTLOK:  cpu time    0.0996: real time    0.0996
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2144: real time    0.2144
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0223: real time    0.0223
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3402: real time    0.3402

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.4647491E-05  (-0.7461644E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1999331 magnetization 

 Broyden mixing:
  rms(total) = 0.10935E-03    rms(broyden)= 0.10934E-03
  rms(prec ) = 0.12136E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6297
  2.8070  2.5723  1.9239  1.1633  1.0122  1.0122  0.9167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.50444607
  -Hartree energ DENC   =     -1727.29287456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.98344306
  PAW double counting   =       862.15894615     -863.55499688
  entropy T*S    EENTRO =        -0.00948794
  eigenvalues    EBANDS =       -99.80337198
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.19268811 eV

  energy without entropy =      -14.18320017  energy(sigma->0) =      -14.18794414


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




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


    POTLOK:  cpu time    0.1109: real time    0.1109
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2352: real time    0.2354
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0229: real time    0.0229
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3736: real time    0.3737

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.2221272E-05  (-0.1157322E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1999346 magnetization 

 Broyden mixing:
  rms(total) = 0.47286E-04    rms(broyden)= 0.47281E-04
  rms(prec ) = 0.53832E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6528
  2.7768  2.5622  1.9647  1.7059  0.9707  0.9707  1.1357  1.1357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.50444607
  -Hartree energ DENC   =     -1727.29168404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.98338331
  PAW double counting   =       862.21651885     -863.61257018
  entropy T*S    EENTRO =        -0.00949193
  eigenvalues    EBANDS =       -99.80450040
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.19269033 eV

  energy without entropy =      -14.18319840  energy(sigma->0) =      -14.18794437


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




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


    POTLOK:  cpu time    0.1144: real time    0.1144
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2375: real time    0.2376
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0233: real time    0.0233
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3796: real time    0.3797

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1577825E-05  (-0.1664711E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1999338 magnetization 

 Broyden mixing:
  rms(total) = 0.14563E-04    rms(broyden)= 0.14563E-04
  rms(prec ) = 0.20505E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7414
  3.3599  2.6475  2.5567  1.9369  1.1159  0.9716  0.9716  1.0561  1.0561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.50444607
  -Hartree energ DENC   =     -1727.29213670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.98338143
  PAW double counting   =       862.19650949     -863.59259176
  entropy T*S    EENTRO =        -0.00949051
  eigenvalues    EBANDS =       -99.80401791
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.19269191 eV

  energy without entropy =      -14.18320140  energy(sigma->0) =      -14.18794665


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




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


    POTLOK:  cpu time    0.1156: real time    0.1156
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2428: real time    0.2428
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0233
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3862: real time    0.3862

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1138004E-05  (-0.1054527E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1999328 magnetization 

 Broyden mixing:
  rms(total) = 0.14390E-04    rms(broyden)= 0.14389E-04
  rms(prec ) = 0.16198E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9220
  4.3515  2.6605  2.6605  2.4565  1.9194  1.0918  1.0918  1.0063  1.0063  0.9754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.50444607
  -Hartree energ DENC   =     -1727.29268720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.98337714
  PAW double counting   =       862.19292251     -863.58902003
  entropy T*S    EENTRO =        -0.00948892
  eigenvalues    EBANDS =       -99.80345059
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.19269305 eV

  energy without entropy =      -14.18320413  energy(sigma->0) =      -14.18794859


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




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


    POTLOK:  cpu time    0.1154: real time    0.1154
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2657: real time    0.2663
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3823: real time    0.3829

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.4391028E-06  (-0.3393559E-09)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1999328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.50444607
  -Hartree energ DENC   =     -1727.29320861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.98336571
  PAW double counting   =       862.20492145     -863.60100467
  entropy T*S    EENTRO =        -0.00948972
  eigenvalues    EBANDS =       -99.80293170
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.19269348 eV

  energy without entropy =      -14.18320377  energy(sigma->0) =      -14.18794863


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.1704       2 -59.1704
 
 
 
 E-fermi :  -1.7667     XC(G=0):  -2.2818     alpha+bet : -2.1477

 Fermi energy:        -1.7666561320

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.3661      2.00000
      2     -12.1435      2.00000
      3     -11.3709      2.00000
      4      -0.5015      0.00000
      5       0.9372      0.00000
      6       1.8970      0.00000
      7       2.2874      0.00000
      8       3.1481      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.4408      2.00000
      2     -14.3586      2.00000
      3      -7.8880      2.00000
      4      -7.1480      2.00000
      5       1.9957      0.00000
      6       2.5619      0.00000
      7       5.0969      0.00000
      8       6.0221      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.0900      2.00000
      2     -14.8880      2.00000
      3     -12.6614      2.00000
      4      -3.8804      2.00000
      5      -0.3125      0.00000
      6       0.9434      0.00000
      7       9.5268      0.00000
      8      11.1233      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -22.8362      2.00000
      2     -10.7047      2.00000
      3      -9.5765      2.00000
      4      -6.3467      2.00000
      5       1.9719      0.00000
      6       3.0643      0.00000
      7       3.9618      0.00000
      8       4.3809      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.1208      2.00000
      2     -12.1596      2.00000
      3      -8.9030      2.00000
      4      -8.4845      2.00000
      5       2.6319      0.00000
      6       4.0545      0.00000
      7       5.1308      0.00000
      8       5.5467      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.2898      2.00000
      2     -17.1984      2.00000
      3      -8.6334      2.00000
      4      -1.8296      1.62669
      5      -1.7037      0.37331
      6       4.0548      0.00000
      7       5.1837      0.00000
      8       5.5601      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.8089      2.00000
      2     -16.7626      2.00000
      3      -8.8093      2.00000
      4      -5.2964      2.00000
      5      -2.3552      2.00000
      6       6.7363      0.00000
      7       9.4438      0.00000
      8       9.6029      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.6019      2.00000
      2     -16.2934      2.00000
      3      -9.9474      2.00000
      4      -4.0410      2.00000
      5      -0.6575      0.00000
      6       3.0750      0.00000
      7       7.5300      0.00000
      8      10.1517      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
 10.283  13.677  -0.003  -0.000  -0.003   0.010   0.000   0.009
 13.677  18.189  -0.003  -0.000  -0.003   0.013   0.000   0.013
 -0.003  -0.003  -4.408  -0.000  -0.002   8.619   0.000   0.002
 -0.000  -0.000  -0.000  -4.375  -0.000   0.000   8.561   0.000
 -0.003  -0.003  -0.002  -0.000  -4.404   0.002   0.000   8.612
  0.010   0.013   8.619   0.000   0.002 -18.996  -0.000  -0.002
  0.000   0.000   0.000   8.561   0.000  -0.000 -18.889  -0.000
  0.009   0.013   0.002   0.000   8.612  -0.002  -0.000 -18.981
 total augmentation occupancy for first ion, spin component:           1
  8.316  -3.814  -0.112   0.000  -0.372  -0.021   0.000  -0.070
 -3.814   1.856   0.060   0.000   0.242   0.012   0.000   0.041
 -0.112   0.060   1.651  -0.000   0.154   0.164   0.000   0.030
  0.000   0.000  -0.000   1.472  -0.000   0.000   0.068  -0.000
 -0.372   0.242   0.154   0.000   1.748   0.030   0.000   0.173
 -0.021   0.012   0.164   0.000   0.030   0.019  -0.000   0.004
  0.000   0.000   0.000   0.068   0.000  -0.000   0.005   0.000
 -0.070   0.041   0.030  -0.000   0.173   0.004   0.000   0.019


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


    CHARGE:  cpu time    0.0211: real time    0.0211
    FORLOC:  cpu time    0.0035: real time    0.0035
    FORNL :  cpu time    0.0090: real time    0.0090
    STRESS:  cpu time    0.0924: real time    0.0924
    FORCOR:  cpu time    0.0933: real time    0.0933
    FORHAR:  cpu time    0.0228: real time    0.0228
    MIXING:  cpu time    0.0030: real time    0.0030
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.15115

 E6    (eV) :    -0.1038
 E8    (eV) :    -0.0474
 % E8        : 31.33
    FORVDW:  cpu time    0.0036: real time    0.0036

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.52063     3.52063     3.52063
  Ewald    1776.45533  1780.11863 -2068.06956    21.01482    -0.00000    -0.00000
  Hartree  1719.74784  1721.25652 -1713.70951     1.49138    -0.00000    -0.00000
  E(xc)     -29.99210   -29.98834   -31.23070     0.12356    -0.00000    -0.00000
  Local   -3576.64286 -3579.32557  3666.94805   -21.11725    -0.00000    -0.00000
  n-local    -6.51987    -6.32187   -10.16285     1.59252    -0.00000     0.00000
  augment    -0.85383    -0.87552    -0.64669    -0.01730     0.00000     0.00000
  Kinetic   119.61510   117.69063   153.31183   -13.02303     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15925    -0.15852    -0.00039     0.00156     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.17099     5.91659    -0.03919    -9.93375     0.00000     0.00000
  in kB      88.76771   101.56692    -0.67277  -170.52743     0.00000     0.00000
  external pressure =       63.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       93.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.299E+02 -.727E+01 -.229E-07   0.333E+02 0.114E+02 0.212E-19   -.252E+01 0.844E+00 0.226E-25   -.434E-04 -.336E-04 0.873E-13
   0.299E+02 0.727E+01 0.229E-07   -.333E+02 -.114E+02 -.228E-19   0.252E+01 -.844E+00 -.258E-25   0.434E-04 0.336E-04 0.868E-13
 -----------------------------------------------------------------------------------------------
   0.515E-13 0.832E-13 0.814E-12   0.000E+00 -.355E-14 -.158E-20   0.444E-15 -.111E-15 -.323E-26   0.576E-15 -.691E-16 0.174E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.48710      0.81345     10.00000         0.813664      5.009397      0.000000
      2.63112      1.68523     10.00000        -0.813664     -5.009397      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.34384419 eV

  energy  without entropy=      -14.33435448  energy(sigma->0) =      -14.33909933
 
 d Force = 0.8940325E+00[ 0.815E-02, 0.178E+01]  d Energy = 0.9438383E+00-0.498E-01
 d Force =-0.2682933E+01[-0.670E+01, 0.134E+01]  d Ewald  =-0.2545411E+01-0.138E+00


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


    POTLOK:  cpu time    0.0937: real time    0.0937


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




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


    WAVPRE:  cpu time    0.0159: real time    0.0159
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0020: real time    0.0020
     LOOP+:  cpu time    4.2002: real time    4.2015


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


    POTLOK:  cpu time    0.0923: real time    0.0923
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1355: real time    0.1355
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0162: real time    0.0162
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.2468: real time    0.2468

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.5864688E+01  (-0.4050493E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2499074 magnetization 

 Broyden mixing:
  rms(total) = 0.86420E+00    rms(broyden)= 0.86406E+00
  rms(prec ) = 0.92424E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1729.36295246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.14984807
  PAW double counting   =       862.20072151     -863.59680698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -116.84886201
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.32800515 eV

  energy without entropy =       -8.32800515  energy(sigma->0) =       -8.32800515


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




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


    POTLOK:  cpu time    0.0854: real time    0.0854
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1669: real time    0.1669
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0167: real time    0.0167
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2718: real time    0.2718

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1518954E+01  (-0.8215894E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2568015 magnetization 

 Broyden mixing:
  rms(total) = 0.45669E+00    rms(broyden)= 0.45668E+00
  rms(prec ) = 0.49097E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6229
  1.6229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1738.71592199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.58385037
  PAW double counting   =      1049.16780634    -1050.71220033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -106.26263221
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.80905111 eV

  energy without entropy =       -6.80905111  energy(sigma->0) =       -6.80905111


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




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


    POTLOK:  cpu time    0.0882: real time    0.0882
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1903: real time    0.1904
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2997: real time    0.2997

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.6670111E+00  (-0.3582578E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2195532 magnetization 

 Broyden mixing:
  rms(total) = 0.14519E+00    rms(broyden)= 0.14517E+00
  rms(prec ) = 0.15442E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1980
  0.7785  1.6176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1750.58891943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.13415585
  PAW double counting   =      1103.91131236    -1105.65018107
  entropy T*S    EENTRO =        -0.00262478
  eigenvalues    EBANDS =       -94.07582963
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.14203998 eV

  energy without entropy =       -6.13941520  energy(sigma->0) =       -6.14072759


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




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


    POTLOK:  cpu time    0.0887: real time    0.0887
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1759: real time    0.1759
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2847: real time    0.2847

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.2338075E-01  (-0.8233298E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2260642 magnetization 

 Broyden mixing:
  rms(total) = 0.53649E-01    rms(broyden)= 0.53647E-01
  rms(prec ) = 0.55871E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3065
  1.8870  1.0162  1.0162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1748.81536820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05471334
  PAW double counting   =      1112.05898973    -1113.76915256
  entropy T*S    EENTRO =        -0.01292638
  eigenvalues    EBANDS =       -95.76496187
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11865923 eV

  energy without entropy =       -6.10573285  energy(sigma->0) =       -6.11219604


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




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


    POTLOK:  cpu time    0.0866: real time    0.0866
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1793: real time    0.1794
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2865: real time    0.2866

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1642393E-03  (-0.3381671E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2267765 magnetization 

 Broyden mixing:
  rms(total) = 0.22431E-01    rms(broyden)= 0.22431E-01
  rms(prec ) = 0.24028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4550
  2.3738  1.5927  0.9267  0.9267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1749.06140072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05597715
  PAW double counting   =      1125.75624899    -1127.46015823
  entropy T*S    EENTRO =        -0.01342402
  eigenvalues    EBANDS =       -95.52578488
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11849499 eV

  energy without entropy =       -6.10507097  energy(sigma->0) =       -6.11178298


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




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


    POTLOK:  cpu time    0.0885: real time    0.0886
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2168: real time    0.2170
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3269: real time    0.3272

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1361708E-03  (-0.2413679E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2292632 magnetization 

 Broyden mixing:
  rms(total) = 0.15753E-01    rms(broyden)= 0.15747E-01
  rms(prec ) = 0.17539E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4264
  1.8701  1.8701  1.6329  0.9682  0.7904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1749.13341851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.04258243
  PAW double counting   =      1130.55459685    -1132.24929599
  entropy T*S    EENTRO =        -0.01410452
  eigenvalues    EBANDS =       -95.44903814
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11863116 eV

  energy without entropy =       -6.10452664  energy(sigma->0) =       -6.11157890


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




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


    POTLOK:  cpu time    0.0935: real time    0.0935
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2143: real time    0.2143
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0220: real time    0.0220
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3335: real time    0.3335

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1505954E-03  (-0.1725072E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2268483 magnetization 

 Broyden mixing:
  rms(total) = 0.14525E-01    rms(broyden)= 0.14522E-01
  rms(prec ) = 0.15743E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4227
  2.7093  2.0827  1.2205  1.1082  0.8755  0.5400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1749.83547498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05984177
  PAW double counting   =      1128.81798719    -1130.51778986
  entropy T*S    EENTRO =        -0.01341051
  eigenvalues    EBANDS =       -94.75968088
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11848057 eV

  energy without entropy =       -6.10507006  energy(sigma->0) =       -6.11177531


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




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


    POTLOK:  cpu time    0.1072: real time    0.1072
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2105: real time    0.2106
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0308: real time    0.0309
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3539: real time    0.3540

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1620601E-03  (-0.3026479E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2277232 magnetization 

 Broyden mixing:
  rms(total) = 0.31417E-02    rms(broyden)= 0.31409E-02
  rms(prec ) = 0.39954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4917
  2.6980  1.9618  1.9618  1.1402  1.1402  0.9049  0.6351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1750.01182494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05568984
  PAW double counting   =      1128.49026304    -1130.18690701
  entropy T*S    EENTRO =        -0.01379978
  eigenvalues    EBANDS =       -94.58178637
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11831850 eV

  energy without entropy =       -6.10451872  energy(sigma->0) =       -6.11141861


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




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


    POTLOK:  cpu time    0.1400: real time    0.1400
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2282: real time    0.2282
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0240: real time    0.0240
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3968: real time    0.3969

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.2085880E-03  (-0.3565088E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2278856 magnetization 

 Broyden mixing:
  rms(total) = 0.11433E-02    rms(broyden)= 0.11425E-02
  rms(prec ) = 0.18402E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7791
  4.9597  2.5957  1.8946  1.1479  1.1479  0.9507  0.9167  0.6198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1750.34862210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05648187
  PAW double counting   =      1127.20806245    -1128.90424596
  entropy T*S    EENTRO =        -0.01386278
  eigenvalues    EBANDS =       -94.24638730
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11852709 eV

  energy without entropy =       -6.10466432  energy(sigma->0) =       -6.11159571


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




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


    POTLOK:  cpu time    0.1121: real time    0.1121
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2172: real time    0.2172
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0246: real time    0.0246
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3583: real time    0.3583

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1308588E-03  (-0.5822092E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2278079 magnetization 

 Broyden mixing:
  rms(total) = 0.73398E-03    rms(broyden)= 0.73395E-03
  rms(prec ) = 0.91859E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1207
  6.9398  2.9125  2.5603  1.9138  1.1386  1.1386  0.9825  0.8799  0.6199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1750.77074923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05872183
  PAW double counting   =      1125.65361386    -1127.34975736
  entropy T*S    EENTRO =        -0.01383218
  eigenvalues    EBANDS =       -93.82670158
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11865795 eV

  energy without entropy =       -6.10482577  energy(sigma->0) =       -6.11174186


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




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


    POTLOK:  cpu time    0.1117: real time    0.1117
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2285: real time    0.2286
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0249: real time    0.0249
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3696: real time    0.3697

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1393548E-03  (-0.9219965E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2277916 magnetization 

 Broyden mixing:
  rms(total) = 0.21923E-03    rms(broyden)= 0.21920E-03
  rms(prec ) = 0.30054E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0508
  7.0938  3.1069  2.5473  1.8993  0.6200  1.1420  1.1420  0.8805  0.9864  1.0898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1750.89648324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05871124
  PAW double counting   =      1126.39102015    -1128.08711064
  entropy T*S    EENTRO =        -0.01382596
  eigenvalues    EBANDS =       -93.70115556
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11879731 eV

  energy without entropy =       -6.10497134  energy(sigma->0) =       -6.11188432


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




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


    POTLOK:  cpu time    0.1466: real time    0.1470
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2069: real time    0.2069
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0190: real time    0.0190
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3777: real time    0.3780

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.4410596E-04  (-0.3965346E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2277835 magnetization 

 Broyden mixing:
  rms(total) = 0.14239E-03    rms(broyden)= 0.14238E-03
  rms(prec ) = 0.18901E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3232
  8.1542  4.6296  2.6664  2.4270  1.9066  0.6200  1.1393  1.1393  0.8845  0.9944
  0.9944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1750.89202934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05853679
  PAW double counting   =      1126.58471176    -1128.28082679
  entropy T*S    EENTRO =        -0.01382322
  eigenvalues    EBANDS =       -93.70545733
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11884141 eV

  energy without entropy =       -6.10501819  energy(sigma->0) =       -6.11192980


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




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


    POTLOK:  cpu time    0.0948: real time    0.0948
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1739: real time    0.1739
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0187: real time    0.0187
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2909: real time    0.2909

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3467208E-04  (-0.4746683E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2277794 magnetization 

 Broyden mixing:
  rms(total) = 0.11081E-03    rms(broyden)= 0.11081E-03
  rms(prec ) = 0.12383E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3219
  8.2616  4.6940  2.6096  2.6096  1.9553  1.9553  0.6199  1.1419  1.1419  0.9961
  0.9961  0.8814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1750.90597645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05845850
  PAW double counting   =      1126.53784622    -1128.23395646
  entropy T*S    EENTRO =        -0.01382154
  eigenvalues    EBANDS =       -93.69147307
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11887608 eV

  energy without entropy =       -6.10505454  energy(sigma->0) =       -6.11196531


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.0885
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1750: real time    0.1750
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2845: real time    0.2846

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.3858918E-05  (-0.1899297E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2277801 magnetization 

 Broyden mixing:
  rms(total) = 0.49761E-04    rms(broyden)= 0.49761E-04
  rms(prec ) = 0.61203E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3346
  8.3975  5.1299  3.1741  2.6298  2.3894  1.9051  0.6199  1.1387  1.1387  0.8808
  1.0131  0.9667  0.9667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1750.91302679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05847151
  PAW double counting   =      1126.44057131    -1128.13668772
  entropy T*S    EENTRO =        -0.01382192
  eigenvalues    EBANDS =       -93.68443304
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11887994 eV

  energy without entropy =       -6.10505802  energy(sigma->0) =       -6.11196898


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time    0.1096: real time    0.1096
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1685: real time    0.1685
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0171: real time    0.0171
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2988: real time    0.2988

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2252654E-05  (-0.2923227E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2277833 magnetization 

 Broyden mixing:
  rms(total) = 0.23665E-04    rms(broyden)= 0.23659E-04
  rms(prec ) = 0.30254E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4270
  8.3118  5.6746  3.6590  2.7702  2.5869  2.2813  1.8979  0.6199  1.1424  1.1424
  0.8817  1.0301  0.9899  0.9899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1750.91266349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05842838
  PAW double counting   =      1126.42254434    -1128.11865827
  entropy T*S    EENTRO =        -0.01382312
  eigenvalues    EBANDS =       -93.68475675
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11888220 eV

  energy without entropy =       -6.10505908  energy(sigma->0) =       -6.11197064


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.0900
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1691: real time    0.1691
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.2809: real time    0.2809

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1199323E-05  (-0.6986367E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2277874 magnetization 

 Broyden mixing:
  rms(total) = 0.40057E-04    rms(broyden)= 0.40052E-04
  rms(prec ) = 0.43739E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3483
  8.3397  5.8004  3.8533  2.7706  2.5820  2.2648  1.8999  0.6199  1.1411  1.1411
  0.8821  1.0390  0.9706  0.9706  0.9501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1750.91470344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05838766
  PAW double counting   =      1126.44806911    -1128.14416992
  entropy T*S    EENTRO =        -0.01382443
  eigenvalues    EBANDS =       -93.68268909
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11888340 eV

  energy without entropy =       -6.10505897  energy(sigma->0) =       -6.11197118


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.0933
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1967: real time    0.1967
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2909: real time    0.2909

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1796002E-06  (-0.1451069E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2277874 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1513.30883874
  -Hartree energ DENC   =     -1750.91615546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.05840265
  PAW double counting   =      1126.44661324    -1128.14271778
  entropy T*S    EENTRO =        -0.01382391
  eigenvalues    EBANDS =       -93.68124903
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.11888358 eV

  energy without entropy =       -6.10505966  energy(sigma->0) =       -6.11197162


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.5435       2 -58.5435
 
 
 
 E-fermi :  -0.5047     XC(G=0):  -2.2424     alpha+bet : -2.1477

 Fermi energy:        -0.5047082860

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -22.9531      2.00000
      2     -12.5519      2.00000
      3     -11.0833      2.00000
      4       0.9472      0.00000
      5       1.1013      0.00000
      6       1.7107      0.00000
      7       2.1108      0.00000
      8       3.0193      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.3148      2.00000
      2     -13.4063      2.00000
      3      -7.9915      2.00000
      4      -4.9553      2.00000
      5       1.5937      0.00000
      6       3.3303      0.00000
      7       5.1419      0.00000
      8       6.0132      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.3878      2.00000
      2     -14.2914      2.00000
      3      -8.1609      2.00000
      4      -5.4570      2.00000
      5      -3.3752      2.00000
      6       5.0605      0.00000
      7       9.5043      0.00000
      8       9.5212      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.4097      2.00000
      2     -11.5191      2.00000
      3      -9.5780      2.00000
      4      -3.1866      2.00000
      5       2.0337      0.00000
      6       3.2601      0.00000
      7       3.7402      0.00000
      8       4.2171      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.8004      2.00000
      2     -12.0149      2.00000
      3      -8.7209      2.00000
      4      -6.8460      2.00000
      5       3.3964      0.00000
      6       4.2638      0.00000
      7       4.4453      0.00000
      8       5.3884      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -21.3448      2.00000
      2     -15.7723      2.00000
      3      -8.6108      2.00000
      4      -0.5189      1.15895
      5      -0.4905      0.84105
      6       3.5174      0.00000
      7       5.0767      0.00000
      8       5.0770      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.3003      2.00000
      2     -14.5254      2.00000
      3      -7.4175      2.00000
      4      -6.4099      2.00000
      5       0.1133      0.00000
      6       2.9437      0.00000
      7       8.7827      0.00000
      8       9.3509      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -16.7900      2.00000
      2     -14.6043      2.00000
      3      -8.2007      2.00000
      4      -6.2379      2.00000
      5      -0.0736      0.00000
      6       4.8870      0.00000
      7       7.4203      0.00000
      8      10.4995      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
 10.292  13.688   0.013  -0.000   0.017  -0.053   0.000  -0.077
 13.688  18.202   0.017  -0.000   0.022  -0.070   0.000  -0.102
  0.013   0.017  -4.342   0.000  -0.049   8.464  -0.000   0.084
 -0.000  -0.000   0.000  -4.302   0.000  -0.000   8.393  -0.000
  0.017   0.022  -0.049   0.000  -4.395   0.084  -0.000   8.553
 -0.053  -0.070   8.464  -0.000   0.084 -18.629   0.000  -0.142
  0.000   0.000  -0.000   8.393  -0.000   0.000 -18.506   0.000
 -0.077  -0.102   0.084  -0.000   8.553  -0.142   0.000 -18.782
 total augmentation occupancy for first ion, spin component:           1
  9.101  -4.056   0.865   0.000   1.178   0.080   0.000   0.097
 -4.056   1.961  -0.423   0.000  -0.425  -0.037   0.000  -0.042
  0.865  -0.423   1.723   0.000   0.327   0.122   0.000   0.027
  0.000   0.000   0.000   1.631   0.000   0.000   0.104   0.000
  1.178  -0.425   0.327   0.000   2.116   0.021   0.000   0.165
  0.080  -0.037   0.122   0.000   0.021   0.012   0.000   0.002
  0.000   0.000   0.000   0.104   0.000   0.000   0.007   0.000
  0.097  -0.042   0.027   0.000   0.165   0.002   0.000   0.016


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


    CHARGE:  cpu time    0.0187: real time    0.0187
    FORLOC:  cpu time    0.0031: real time    0.0031
    FORNL :  cpu time    0.0080: real time    0.0080
    STRESS:  cpu time    0.0732: real time    0.0732
    FORCOR:  cpu time    0.0884: real time    0.0884
    FORHAR:  cpu time    0.0205: real time    0.0205
    MIXING:  cpu time    0.0031: real time    0.0032
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.15092

 E6    (eV) :    -0.1037
 E8    (eV) :    -0.0472
 % E8        : 31.28
    FORVDW:  cpu time    0.0083: real time    0.0083

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.52063     3.52063     3.52063
  Ewald    1835.35081  1746.02758 -2068.06956    66.32696     0.00000     0.00000
  Hartree  1738.13475  1733.32718 -1720.54274     2.03502    -0.00000    -0.00000
  E(xc)     -31.17820   -31.39288   -32.51374     0.12134     0.00000    -0.00000
  Local   -3625.60862 -3561.46789  3674.18292   -40.55075    -0.00000    -0.00000
  n-local    -5.66902    -9.06744    -8.61849     0.23134    -0.00000     0.00000
  augment    -1.56663    -1.09436    -0.74259    -0.44503     0.00000     0.00000
  Kinetic   123.40281   145.86808   152.72907    -8.06477     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15888    -0.15913    -0.00039     0.00153    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      36.22765    25.56177    -0.05487    19.65565     0.00000     0.00000
  in kB     621.90097   438.80541    -0.94196   337.41812     0.00000     0.00000
  external pressure =      353.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       93.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.936E+02 0.609E+02 -.104E-06   -.134E+03 -.855E+02 0.904E-19   -.121E+02 -.801E+00 -.177E-27   -.241E-03 -.120E-03 0.549E-13
   -.936E+02 -.609E+02 0.104E-06   0.134E+03 0.855E+02 -.897E-19   0.121E+02 0.801E+00 0.404E-27   0.241E-03 0.120E-03 0.542E-13
 -----------------------------------------------------------------------------------------------
   0.165E-13 -.489E-13 0.120E-10   0.000E+00 0.000E+00 0.755E-21   0.000E+00 0.111E-15 0.227E-27   -.123E-15 0.925E-15 0.109E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.64170      0.99946     10.00000       -52.194946    -25.481154      0.000000
      2.47652      1.49921     10.00000        52.194946     25.481154     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.26979889 eV

  energy  without entropy=       -6.25597498  energy(sigma->0) =       -6.26288693
 
 d Force =-0.1175168E+02[-0.256E+02, 0.212E+01]  d Energy =-0.8074045E+01-0.368E+01
 d Force =-0.2931190E+02[-0.732E+02, 0.145E+02]  d Ewald  =-0.2480439E+02-0.451E+01


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


    POTLOK:  cpu time    0.1086: real time    0.1086


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


 Conjugate gradient step on ions:
 trial-energy change:    8.074045  1 .order   11.751677   -2.115255   25.618609
  (g-gl).g = 0.252E+01      g.g   = 0.249E+01  gl.gl    = 0.741E+01
 g(Force)  = 0.249E+01   g(Stress)= 0.000E+00 ortho     =-0.317E-01
 gamma     =   0.33977
 trial     =   0.85489
 opt step  =   0.06520  (harmonic =   0.06520) maximal distance =0.01418750
 next E    =   -14.424509   (d E  =  -0.08066)


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


    WAVPRE:  cpu time    0.0158: real time    0.0158
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0021: real time    0.0021
     LOOP+:  cpu time    5.7037: real time    5.7047


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


    POTLOK:  cpu time    0.0936: real time    0.0936
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1501: real time    0.1501
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0204: real time    0.0204
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2675: real time    0.2675

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.9969523E+01  (-0.3913834E+02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1622413 magnetization 

 Broyden mixing:
  rms(total) = 0.75272E+00    rms(broyden)= 0.75263E+00
  rms(prec ) = 0.81017E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1741.34763529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.45696595
  PAW double counting   =      1126.44794163    -1128.14405203
  entropy T*S    EENTRO =        -0.00021376
  eigenvalues    EBANDS =       -86.91772779
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.08840597 eV

  energy without entropy =      -16.08819221  energy(sigma->0) =      -16.08829909


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




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


    POTLOK:  cpu time    0.0981: real time    0.0981
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2349: real time    0.2349
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0222: real time    0.0222
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3591: real time    0.3591

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.1301168E+01  (-0.6400585E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1905275 magnetization 

 Broyden mixing:
  rms(total) = 0.37401E+00    rms(broyden)= 0.37398E+00
  rms(prec ) = 0.40001E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7369
  1.7369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1733.62688010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.12441691
  PAW double counting   =      1028.50724104    -1030.01682960
  entropy T*S    EENTRO =        -0.00079273
  eigenvalues    EBANDS =       -93.19070889
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78723806 eV

  energy without entropy =      -14.78644533  energy(sigma->0) =      -14.78684169


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




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


    POTLOK:  cpu time    0.1037: real time    0.1037
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2271: real time    0.2271
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0230: real time    0.0230
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3577: real time    0.3578

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.4726429E+00  (-0.1372456E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1968872 magnetization 

 Broyden mixing:
  rms(total) = 0.64235E-01    rms(broyden)= 0.64215E-01
  rms(prec ) = 0.67047E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5343
  1.1081  1.9605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1729.87370512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.99354780
  PAW double counting   =       903.08589457     -904.49628797
  entropy T*S    EENTRO =        -0.00000655
  eigenvalues    EBANDS =       -96.44035320
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.31459516 eV

  energy without entropy =      -14.31458861  energy(sigma->0) =      -14.31459188


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




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


    POTLOK:  cpu time    0.1036: real time    0.1036
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2433: real time    0.2433
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0234: real time    0.0234
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3744: real time    0.3744

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.4863098E-02  (-0.9894788E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1974905 magnetization 

 Broyden mixing:
  rms(total) = 0.38962E-01    rms(broyden)= 0.38958E-01
  rms(prec ) = 0.40457E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4807
  2.0010  0.8938  1.5474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1728.85811457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.96994907
  PAW double counting   =       872.98121182     -874.37390059
  entropy T*S    EENTRO =        -0.00000688
  eigenvalues    EBANDS =       -97.45491241
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.31945825 eV

  energy without entropy =      -14.31945137  energy(sigma->0) =      -14.31945481


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




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


    POTLOK:  cpu time    0.1076: real time    0.1076
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2478: real time    0.2479
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0319: real time    0.0319
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3925: real time    0.3926

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.7224237E-03  (-0.2236480E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1975747 magnetization 

 Broyden mixing:
  rms(total) = 0.13836E-01    rms(broyden)= 0.13836E-01
  rms(prec ) = 0.15158E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5968
  2.5188  1.8404  0.9645  1.0635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1728.12907621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.95652762
  PAW double counting   =       852.89917356     -854.28735022
  entropy T*S    EENTRO =        -0.00001312
  eigenvalues    EBANDS =       -98.17431277
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.31873583 eV

  energy without entropy =      -14.31872271  energy(sigma->0) =      -14.31872927


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




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


    POTLOK:  cpu time    0.1782: real time    0.1784
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2162: real time    0.2163
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0305: real time    0.0305
    MIXING:  cpu time    0.0031: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.4294: real time    0.4297

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.7902054E-04  (-0.3562576E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1976970 magnetization 

 Broyden mixing:
  rms(total) = 0.29837E-02    rms(broyden)= 0.29835E-02
  rms(prec ) = 0.50911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7426
  2.7620  2.1284  1.7760  0.9990  1.0474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1727.50463594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.94727092
  PAW double counting   =       843.51751970     -844.90335047
  entropy T*S    EENTRO =        -0.00001717
  eigenvalues    EBANDS =       -98.79175915
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.31865681 eV

  energy without entropy =      -14.31863964  energy(sigma->0) =      -14.31864823


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




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


    POTLOK:  cpu time    0.0942: real time    0.0942
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1840: real time    0.1840
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0286: real time    0.0286
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3111: real time    0.3111

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.2008889E-04  (-0.1271326E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1977461 magnetization 

 Broyden mixing:
  rms(total) = 0.16250E-02    rms(broyden)= 0.16249E-02
  rms(prec ) = 0.30518E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8045
  3.1665  2.5444  1.8133  1.2995  1.0017  1.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1726.88114001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.94118724
  PAW double counting   =       845.39630813     -846.78299051
  entropy T*S    EENTRO =        -0.00001791
  eigenvalues    EBANDS =       -99.40833915
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.31867690 eV

  energy without entropy =      -14.31865899  energy(sigma->0) =      -14.31866794


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




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


    POTLOK:  cpu time    0.0841: real time    0.0841
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1742: real time    0.1742
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0171: real time    0.0171
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2786: real time    0.2786

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1093111E-05  (-0.1046728E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1977943 magnetization 

 Broyden mixing:
  rms(total) = 0.10666E-02    rms(broyden)= 0.10665E-02
  rms(prec ) = 0.16394E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2021
  5.5752  2.6789  2.2991  1.8096  1.0508  1.0508  0.9506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1726.28439074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.93593799
  PAW double counting   =       847.55049465     -848.93780110
  entropy T*S    EENTRO =        -0.00001905
  eigenvalues    EBANDS =       -99.99921287
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.31867580 eV

  energy without entropy =      -14.31865676  energy(sigma->0) =      -14.31866628


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




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


    POTLOK:  cpu time    0.0849: real time    0.0849
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1570: real time    0.1571
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0162: real time    0.0162
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2613: real time    0.2614

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1700282E-04  (-0.3793596E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1978325 magnetization 

 Broyden mixing:
  rms(total) = 0.62884E-03    rms(broyden)= 0.62874E-03
  rms(prec ) = 0.81580E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3911
  6.7675  2.7909  2.6871  0.9709  1.0216  1.0446  2.0549  1.7915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1725.90477524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.93306990
  PAW double counting   =       847.07444555     -848.46158839
  entropy T*S    EENTRO =        -0.00002044
  eigenvalues    EBANDS =      -100.37610549
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.31865880 eV

  energy without entropy =      -14.31863836  energy(sigma->0) =      -14.31864858


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




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


    POTLOK:  cpu time    0.0827: real time    0.0827
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1469: real time    0.1469
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0205: real time    0.0206
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2541: real time    0.2542

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.2407733E-04  (-0.3624046E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1978245 magnetization 

 Broyden mixing:
  rms(total) = 0.33332E-03    rms(broyden)= 0.33331E-03
  rms(prec ) = 0.38782E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4271
  7.2586  3.4201  2.6753  2.3309  1.8306  0.9852  0.9852  1.0735  1.2843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1725.84261834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.93376365
  PAW double counting   =       846.32498917     -847.71224502
  entropy T*S    EENTRO =        -0.00002015
  eigenvalues    EBANDS =      -100.43886750
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.31868288 eV

  energy without entropy =      -14.31866273  energy(sigma->0) =      -14.31867280


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




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


    POTLOK:  cpu time    0.0919: real time    0.0919
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1629: real time    0.1629
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0261: real time    0.0261
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2845: real time    0.2845

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1033776E-04  (-0.7371324E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1978246 magnetization 

 Broyden mixing:
  rms(total) = 0.21464E-03    rms(broyden)= 0.21464E-03
  rms(prec ) = 0.23918E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5909
  8.3161  4.4745  2.7176  2.4689  2.0682  1.8187  1.0403  1.0403  0.9719  0.9927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1725.82414665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.93385988
  PAW double counting   =       846.47923703     -847.86649260
  entropy T*S    EENTRO =        -0.00002000
  eigenvalues    EBANDS =      -100.45744618
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.31869322 eV

  energy without entropy =      -14.31867322  energy(sigma->0) =      -14.31868322


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.0891
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1518: real time    0.1518
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0310
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2761: real time    0.2762

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.4795333E-05  (-0.5427493E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1978280 magnetization 

 Broyden mixing:
  rms(total) = 0.43674E-04    rms(broyden)= 0.43668E-04
  rms(prec ) = 0.66836E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5845
  8.3169  4.8286  2.6221  2.6221  2.0904  2.0904  1.8024  0.9686  1.0143  1.0143
  1.0599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1725.80637658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.93367585
  PAW double counting   =       846.63802599     -848.02521418
  entropy T*S    EENTRO =        -0.00002013
  eigenvalues    EBANDS =      -100.47510427
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.31869801 eV

  energy without entropy =      -14.31867788  energy(sigma->0) =      -14.31868795


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1135: real time    0.1153
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1560: real time    0.1560
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0197: real time    0.0197
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.2931: real time    0.2948

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.2836947E-05  (-0.1095026E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1978278 magnetization 

 Broyden mixing:
  rms(total) = 0.23918E-04    rms(broyden)= 0.23918E-04
  rms(prec ) = 0.37855E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5935
  8.6023  5.0859  3.4375  2.6530  2.4576  2.0260  1.8193  1.0512  1.0512  0.9678
  0.9678  1.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1725.80130699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.93368910
  PAW double counting   =       846.65454564     -848.04176632
  entropy T*S    EENTRO =        -0.00002012
  eigenvalues    EBANDS =      -100.48015749
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.31870085 eV

  energy without entropy =      -14.31868073  energy(sigma->0) =      -14.31869079


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1013
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1813: real time    0.1815
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2836: real time    0.2838

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.4573462E-06  (-0.5805035E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1978278 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.59510733
  -Hartree energ DENC   =     -1725.79800992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.93367479
  PAW double counting   =       846.65219821     -848.03941674
  entropy T*S    EENTRO =        -0.00002012
  eigenvalues    EBANDS =      -100.48344284
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.31870131 eV

  energy without entropy =      -14.31868119  energy(sigma->0) =      -14.31869125


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.3103       2 -59.3103
 
 
 
 E-fermi :  -1.8211     XC(G=0):  -2.2958     alpha+bet : -2.1477

 Fermi energy:        -1.8210540338

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.4243      2.00000
      2     -12.4982      2.00000
      3     -11.3963      2.00000
      4      -0.1735      0.00000
      5       0.9491      0.00000
      6       1.8986      0.00000
      7       2.2943      0.00000
      8       3.1449      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.4624      2.00000
      2     -14.6009      2.00000
      3      -7.8942      2.00000
      4      -7.0500      2.00000
      5       1.8068      0.00000
      6       2.3245      0.00000
      7       5.0857      0.00000
      8       6.4903      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.0797      2.00000
      2     -14.6075      2.00000
      3     -13.1419      2.00000
      4      -3.9868      2.00000
      5      -0.6627      0.00000
      6       1.0017      0.00000
      7       9.3932      0.00000
      8      11.0426      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -22.8810      2.00000
      2     -10.9891      2.00000
      3      -9.6229      2.00000
      4      -6.1502      2.00000
      5       1.6747      0.00000
      6       3.0751      0.00000
      7       3.9588      0.00000
      8       4.3860      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.1516      2.00000
      2     -12.4740      2.00000
      3      -8.7795      2.00000
      4      -8.5223      2.00000
      5       2.5402      0.00000
      6       4.0648      0.00000
      7       5.1258      0.00000
      8       5.5511      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.2975      2.00000
      2     -17.4937      2.00000
      3      -8.5708      2.00000
      4      -2.0770      1.99971
      5      -1.5651      0.00029
      6       4.0682      0.00000
      7       5.1750      0.00000
      8       5.5647      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.7027      2.00000
      2     -17.1214      2.00000
      3      -8.7753      2.00000
      4      -5.1048      2.00000
      5      -2.7327      2.00000
      6       6.6549      0.00000
      7       9.4383      0.00000
      8       9.5256      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.5616      2.00000
      2     -16.2930      2.00000
      3     -10.2125      2.00000
      4      -4.2783      2.00000
      5      -0.4219      0.00000
      6       2.5319      0.00000
      7       7.6249      0.00000
      8      10.1348      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
 10.290  13.686  -0.002  -0.000  -0.002   0.008   0.000   0.008
 13.686  18.202  -0.003  -0.000  -0.003   0.011   0.000   0.010
 -0.002  -0.003  -4.416   0.000  -0.002   8.637  -0.000   0.002
 -0.000  -0.000   0.000  -4.382  -0.000  -0.000   8.575   0.000
 -0.002  -0.003  -0.002  -0.000  -4.413   0.002   0.000   8.630
  0.008   0.011   8.637  -0.000   0.002 -19.034   0.000  -0.002
  0.000   0.000  -0.000   8.575   0.000   0.000 -18.919  -0.000
  0.008   0.010   0.002   0.000   8.630  -0.002  -0.000 -19.019
 total augmentation occupancy for first ion, spin component:           1
  8.200  -3.746   0.004   0.000  -0.248  -0.004   0.000  -0.051
 -3.746   1.817   0.003   0.000   0.177   0.004   0.000   0.031
  0.004   0.003   1.584   0.000   0.183   0.159   0.000   0.032
  0.000   0.000   0.000   1.496   0.000   0.000   0.067  -0.000
 -0.248   0.177   0.183   0.000   1.756   0.032   0.000   0.175
 -0.004   0.004   0.159   0.000   0.032   0.018   0.000   0.004
  0.000   0.000   0.000   0.067   0.000   0.000   0.005   0.000
 -0.051   0.031   0.032  -0.000   0.175   0.004   0.000   0.019


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


    CHARGE:  cpu time    0.0215: real time    0.0215
    FORLOC:  cpu time    0.0038: real time    0.0038
    FORNL :  cpu time    0.0098: real time    0.0098
    STRESS:  cpu time    0.1076: real time    0.1077
    FORCOR:  cpu time    0.1102: real time    0.1103
    FORHAR:  cpu time    0.0275: real time    0.0275
    MIXING:  cpu time    0.0037: real time    0.0037
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.15110

 E6    (eV) :    -0.1038
 E8    (eV) :    -0.0473
 % E8        : 31.32
    FORVDW:  cpu time    0.0041: real time    0.0041

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.52063     3.52063     3.52063
  Ewald    1780.69510  1774.96952 -2068.06956    24.37989     0.00000     0.00000
  Hartree  1719.39800  1719.34746 -1712.95297     2.14376    -0.00000    -0.00000
  E(xc)     -29.92197   -29.93922   -31.17721     0.12621    -0.00000     0.00000
  Local   -3579.51733 -3572.59573  3665.20354   -24.72390     0.00000    -0.00000
  n-local    -6.30536    -5.93392   -10.43102     1.47259     0.00000     0.00000
  augment    -0.84870    -0.86115    -0.62522    -0.01878    -0.00000    -0.00000
  Kinetic   118.54494   115.81669   154.49317   -11.87787    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15949    -0.15863    -0.00039     0.00147    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       5.40582     4.16565    -0.03904    -8.49662     0.00000     0.00000
  in kB      92.79886    71.50959    -0.67014  -145.85707     0.00000     0.00000
  external pressure =       54.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       93.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.225E+02 -.998E+00 -.477E-07   0.249E+02 0.430E+01 -.102E-18   -.304E+01 0.115E-01 0.162E-26   -.118E-03 -.664E-04 0.616E-13
   0.225E+02 0.998E+00 0.477E-07   -.249E+02 -.430E+01 0.101E-18   0.304E+01 -.115E-01 0.000E+00   0.118E-03 0.664E-04 0.609E-13
 -----------------------------------------------------------------------------------------------
   0.981E-13 -.314E-13 0.541E-11   -.711E-14 -.533E-14 -.694E-21   0.000E+00 0.121E-16 0.162E-26   -.123E-14 0.402E-15 0.123E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.49889      0.82763     10.00000        -0.658817      3.311780      0.000000
      2.61933      1.67104     10.00000         0.658817     -3.311780     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.46979789 eV

  energy  without entropy=      -14.46977777  energy(sigma->0) =      -14.46978783
 
 d Force = 0.1135736E+02[-0.950E+00, 0.237E+02]  d Energy = 0.8199999E+01 0.316E+01
 d Force = 0.2949652E+02[-0.859E+01, 0.676E+02]  d Ewald  = 0.2571373E+02 0.378E+01


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


    POTLOK:  cpu time    0.1137: real time    0.1137


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




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


    WAVPRE:  cpu time    0.0268: real time    0.0268
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0048: real time    0.0048
     LOOP+:  cpu time    4.8587: real time    4.8617


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


    POTLOK:  cpu time    0.1195: real time    0.1196
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1896: real time    0.1896
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0230: real time    0.0230
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3362: real time    0.3363

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.2606853E-01  (-0.4949468E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1978390 magnetization 

 Broyden mixing:
  rms(total) = 0.21915E-01    rms(broyden)= 0.21911E-01
  rms(prec ) = 0.23207E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.30788688
  -Hartree energ DENC   =     -1725.65786074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.92697073
  PAW double counting   =       846.62796135     -848.01516938
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =      -100.35576618
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.34476938 eV

  energy without entropy =      -14.34476936  energy(sigma->0) =      -14.34476937


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




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


    POTLOK:  cpu time    0.1127: real time    0.1127
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2562: real time    0.2562
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0229: real time    0.0229
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3957: real time    0.3957

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.6492386E-03  (-0.5636603E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1978156 magnetization 

 Broyden mixing:
  rms(total) = 0.11842E-01    rms(broyden)= 0.11841E-01
  rms(prec ) = 0.12524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9135
  1.9135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.30788688
  -Hartree energ DENC   =     -1725.64837661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.92659830
  PAW double counting   =       846.43262638     -847.81938120
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =      -100.36468184
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.34412014 eV

  energy without entropy =      -14.34412010  energy(sigma->0) =      -14.34412012


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




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


    POTLOK:  cpu time    0.1130: real time    0.1130
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2492: real time    0.2493
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0280: real time    0.0282
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3941: real time    0.3944

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3553686E-03  (-0.1378428E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1977466 magnetization 

 Broyden mixing:
  rms(total) = 0.13071E-02    rms(broyden)= 0.13064E-02
  rms(prec ) = 0.13608E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5217
  1.0499  1.9935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.30788688
  -Hartree energ DENC   =     -1725.65092938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.92692135
  PAW double counting   =       844.71579919     -846.10218148
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =      -100.36246926
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.34376477 eV

  energy without entropy =      -14.34376472  energy(sigma->0) =      -14.34376474


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




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


    POTLOK:  cpu time    0.1025: real time    0.1025
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2051: real time    0.2051
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0184: real time    0.0184
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3293: real time    0.3293

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.9621567E-05  (-0.1008972E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1977564 magnetization 

 Broyden mixing:
  rms(total) = 0.94046E-03    rms(broyden)= 0.94038E-03
  rms(prec ) = 0.96263E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6084
  2.1917  1.3168  1.3168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.30788688
  -Hartree energ DENC   =     -1725.65609350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.92717711
  PAW double counting   =       844.45254424     -845.83890428
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =      -100.35759277
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.34377439 eV

  energy without entropy =      -14.34377434  energy(sigma->0) =      -14.34377436


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




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


    POTLOK:  cpu time    0.0913: real time    0.0913
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1814: real time    0.1814
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2735: real time    0.2735

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1689205E-07  (-0.2580721E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1977564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.30788688
  -Hartree energ DENC   =     -1725.66201102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.92739444
  PAW double counting   =       844.19954560     -845.58591206
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =      -100.35188618
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.34377441 eV

  energy without entropy =      -14.34377436  energy(sigma->0) =      -14.34377438


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.2967       2 -59.2967
 
 
 
 E-fermi :  -1.7921     XC(G=0):  -2.2924     alpha+bet : -2.1477

 Fermi energy:        -1.7921158551

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.3897      2.00000
      2     -12.5971      2.00000
      3     -11.3741      2.00000
      4       0.0503      0.00000
      5       0.9505      0.00000
      6       1.8950      0.00000
      7       2.3068      0.00000
      8       3.1679      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.4103      2.00000
      2     -14.6532      2.00000
      3      -7.8641      2.00000
      4      -6.9308      2.00000
      5       1.7693      0.00000
      6       2.2488      0.00000
      7       5.0777      0.00000
      8       6.5019      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.0094      2.00000
      2     -14.3969      2.00000
      3     -13.3144      2.00000
      4      -4.0063      2.00000
      5      -0.7856      0.00000
      6       1.0834      0.00000
      7       9.3535      0.00000
      8      10.9970      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -22.8401      2.00000
      2     -11.0698      2.00000
      3      -9.6105      2.00000
      4      -5.9668      2.00000
      5       1.5597      0.00000
      6       3.0767      0.00000
      7       3.9526      0.00000
      8       4.3986      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.1046      2.00000
      2     -12.5559      2.00000
      3      -8.6575      2.00000
      4      -8.5070      2.00000
      5       2.5475      0.00000
      6       4.0651      0.00000
      7       5.1198      0.00000
      8       5.5634      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.2383      2.00000
      2     -17.5674      2.00000
      3      -8.5095      2.00000
      4      -2.1460      2.00000
      5      -1.4382      0.00000
      6       4.0701      0.00000
      7       5.1673      0.00000
      8       5.5773      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.5831      2.00000
      2     -17.2320      2.00000
      3      -8.6958      2.00000
      4      -4.9775      2.00000
      5      -2.8660      2.00000
      6       6.6143      0.00000
      7       9.4323      0.00000
      8       9.4580      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.4848      2.00000
      2     -16.2308      2.00000
      3     -10.2634      2.00000
      4      -4.3544      2.00000
      5      -0.2632      0.00000
      6       2.3438      0.00000
      7       7.6712      0.00000
      8      10.1374      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
 10.289  13.685  -0.002  -0.000  -0.002   0.007   0.000   0.006
 13.685  18.200  -0.003  -0.000  -0.003   0.009   0.000   0.008
 -0.002  -0.003  -4.415   0.000  -0.002   8.635  -0.000   0.003
 -0.000  -0.000   0.000  -4.381   0.000  -0.000   8.574  -0.000
 -0.002  -0.003  -0.002   0.000  -4.413   0.003  -0.000   8.630
  0.007   0.009   8.635  -0.000   0.003 -19.031   0.000  -0.003
  0.000   0.000  -0.000   8.574  -0.000   0.000 -18.917   0.000
  0.006   0.008   0.003  -0.000   8.630  -0.003   0.000 -19.017
 total augmentation occupancy for first ion, spin component:           1
  8.179  -3.733   0.058   0.000  -0.186   0.004   0.000  -0.042
 -3.733   1.809  -0.024   0.000   0.146   0.000   0.000   0.027
  0.058  -0.024   1.569   0.000   0.189   0.157   0.000   0.034
  0.000   0.000   0.000   1.498   0.000   0.000   0.068   0.000
 -0.186   0.146   0.189   0.000   1.764   0.033   0.000   0.176
  0.004   0.000   0.157   0.000   0.033   0.018   0.000   0.004
  0.000   0.000   0.000   0.068   0.000   0.000   0.005   0.000
 -0.042   0.027   0.034   0.000   0.176   0.004   0.000   0.020


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


    CHARGE:  cpu time    0.0171: real time    0.0171
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.0067: real time    0.0067
    STRESS:  cpu time    0.0748: real time    0.0748
    FORCOR:  cpu time    0.0886: real time    0.0886
    FORHAR:  cpu time    0.0224: real time    0.0224
    MIXING:  cpu time    0.0026: real time    0.0026
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.15107

 E6    (eV) :    -0.1038
 E8    (eV) :    -0.0473
 % E8        : 31.32
    FORVDW:  cpu time    0.0033: real time    0.0033

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.52063     3.52063     3.52063
  Ewald    1782.62886  1772.74853 -2068.06956    25.97149    -0.00000    -0.00000
  Hartree  1719.72976  1719.02176 -1713.07688     2.39682    -0.00000    -0.00000
  E(xc)     -29.90892   -29.93700   -31.17064     0.12859    -0.00000     0.00000
  Local   -3581.46748 -3570.45559  3665.36809   -26.18526    -0.00000    -0.00000
  n-local    -6.29590    -5.94568   -10.44731     1.49162     0.00000     0.00000
  augment    -0.85078    -0.85753    -0.62455    -0.02147     0.00000    -0.00000
  Kinetic   118.13001   116.09308   154.46291   -12.06738    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15959    -0.15869    -0.00039     0.00143    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.32660     4.02952    -0.03769    -8.28416     0.00000     0.00000
  in kB      91.43894    69.17258    -0.64701  -142.20975     0.00000     0.00000
  external pressure =       53.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       93.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.191E+02 0.177E+01 -.430E-07   0.208E+02 0.103E+01 0.290E-19   -.341E+01 -.340E+00 0.000E+00   0.275E-02 0.217E-02 -.261E-12
   0.191E+02 -.177E+01 0.430E-07   -.208E+02 -.103E+01 -.297E-19   0.341E+01 0.340E+00 -.103E-24   -.275E-02 -.217E-02 -.265E-12
 -----------------------------------------------------------------------------------------------
   -.955E-14 0.462E-13 0.492E-11   -.711E-14 -.533E-14 -.661E-21   0.000E+00 0.555E-16 -.103E-24   -.164E-15 -.113E-15 -.527E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.50441      0.83427     10.00000        -1.741764      2.458453      0.000000
      2.61381      1.66441     10.00000         1.741764     -2.458453     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.49484735 eV

  energy  without entropy=      -14.49484730  energy(sigma->0) =      -14.49484733
 
 d Force = 0.2503429E-01[ 0.134E-01, 0.367E-01]  d Energy = 0.2504946E-01-0.152E-04
 d Force = 0.2871501E+00[ 0.243E+00, 0.331E+00]  d Ewald  = 0.2872204E+00-0.704E-04


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


    POTLOK:  cpu time    0.0891: real time    0.0891


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




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


    WAVPRE:  cpu time    0.0163: real time    0.0163
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0020: real time    0.0020
     LOOP+:  cpu time    2.0559: real time    2.0563


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


    POTLOK:  cpu time    0.0863: real time    0.0863
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1421: real time    0.1421
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2489: real time    0.2489

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.4228553E-02  (-0.1608770E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1978206 magnetization 

 Broyden mixing:
  rms(total) = 0.12547E-01    rms(broyden)= 0.12545E-01
  rms(prec ) = 0.13302E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.18424638
  -Hartree energ DENC   =     -1725.60040111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.92443206
  PAW double counting   =       844.12604229     -845.51240784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.29112269
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.34800294 eV

  energy without entropy =      -14.34800294  energy(sigma->0) =      -14.34800294


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




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


    POTLOK:  cpu time    0.0882: real time    0.0882
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1860: real time    0.1860
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.2947: real time    0.2947

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.2423709E-03  (-0.1651244E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1977882 magnetization 

 Broyden mixing:
  rms(total) = 0.66946E-02    rms(broyden)= 0.66943E-02
  rms(prec ) = 0.70832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9800
  1.9800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.18424638
  -Hartree energ DENC   =     -1725.60502428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.92463151
  PAW double counting   =       843.98217229     -845.36845224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.28654222
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.34776057 eV

  energy without entropy =      -14.34776057  energy(sigma->0) =      -14.34776057


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




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


    POTLOK:  cpu time    0.0863: real time    0.0863
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1663: real time    0.1663
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2735: real time    0.2735

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1131413E-03  (-0.4680057E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1977424 magnetization 

 Broyden mixing:
  rms(total) = 0.70265E-03    rms(broyden)= 0.70225E-03
  rms(prec ) = 0.74394E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5216
  1.0470  1.9962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.18424638
  -Hartree energ DENC   =     -1725.61028063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.92495357
  PAW double counting   =       843.36258349     -844.74874446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.28161376
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.34764743 eV

  energy without entropy =      -14.34764743  energy(sigma->0) =      -14.34764743


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




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


    POTLOK:  cpu time    0.0883: real time    0.0883
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2067: real time    0.2069
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3165: real time    0.3166

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3173192E-05  (-0.3685936E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1977532 magnetization 

 Broyden mixing:
  rms(total) = 0.54356E-03    rms(broyden)= 0.54352E-03
  rms(prec ) = 0.55707E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7827
  2.4532  1.4475  1.4475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.18424638
  -Hartree energ DENC   =     -1725.61351811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.92507487
  PAW double counting   =       843.27763699     -844.66379019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.27850852
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.34765060 eV

  energy without entropy =      -14.34765060  energy(sigma->0) =      -14.34765060


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




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


    POTLOK:  cpu time    0.0953: real time    0.0953
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1812: real time    0.1812
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2775: real time    0.2776

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2046839E-06  (-0.1013693E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1977532 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1487.18424638
  -Hartree energ DENC   =     -1725.61907788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.92522383
  PAW double counting   =       843.28606347     -844.67222534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.27308925
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.34765081 eV

  energy without entropy =      -14.34765081  energy(sigma->0) =      -14.34765081


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.2887       2 -59.2887
 
 
 
 E-fermi :  -1.7747     XC(G=0):  -2.2958     alpha+bet : -2.1477

 Fermi energy:        -1.7746554202

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.3698      2.00000
      2     -12.6511      2.00000
      3     -11.3617      2.00000
      4       0.1759      0.00000
      5       0.9547      0.00000
      6       1.8934      0.00000
      7       2.3032      0.00000
      8       3.1635      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.3816      2.00000
      2     -14.6816      2.00000
      3      -7.8479      2.00000
      4      -6.8621      2.00000
      5       1.7517      0.00000
      6       2.2017      0.00000
      7       5.0765      0.00000
      8       6.0125      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.9703      2.00000
      2     -14.2766      2.00000
      3     -13.4096      2.00000
      4      -4.0192      2.00000
      5      -0.8585      0.00000
      6       1.1331      0.00000
      7       9.3329      0.00000
      8      10.9697      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -22.8169      2.00000
      2     -11.1169      2.00000
      3      -9.6037      2.00000
      4      -5.8584      2.00000
      5       1.4888      0.00000
      6       3.0801      0.00000
      7       3.9499      0.00000
      8       4.3950      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.0783      2.00000
      2     -12.6000      2.00000
      3      -8.5898      2.00000
      4      -8.4990      2.00000
      5       2.5547      0.00000
      6       4.0677      0.00000
      7       5.1176      0.00000
      8       5.5593      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.2058      2.00000
      2     -17.6057      2.00000
      3      -8.4762      2.00000
      4      -2.1809      2.00000
      5      -1.3690      0.00000
      6       4.0736      0.00000
      7       5.1637      0.00000
      8       5.5733      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.5164      2.00000
      2     -17.2919      2.00000
      3      -8.6514      2.00000
      4      -4.9070      2.00000
      5      -2.9372      2.00000
      6       6.5812      0.00000
      7       9.4144      0.00000
      8       9.4311      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.4440      2.00000
      2     -16.1962      2.00000
      3     -10.2875      2.00000
      4      -4.3978      2.00000
      5      -0.1708      0.00000
      6       2.2386      0.00000
      7       7.6838      0.00000
      8      10.1447      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
 10.289  13.684  -0.002  -0.000  -0.002   0.007   0.000   0.005
 13.684  18.199  -0.003  -0.000  -0.002   0.009   0.000   0.007
 -0.002  -0.003  -4.414   0.000  -0.002   8.634  -0.000   0.003
 -0.000  -0.000   0.000  -4.381   0.000  -0.000   8.573  -0.000
 -0.002  -0.002  -0.002   0.000  -4.412   0.003  -0.000   8.629
  0.007   0.009   8.634  -0.000   0.003 -19.029   0.000  -0.003
  0.000   0.000  -0.000   8.573  -0.000   0.000 -18.915   0.000
  0.005   0.007   0.003  -0.000   8.629  -0.003   0.000 -19.016
 total augmentation occupancy for first ion, spin component:           1
  8.172  -3.728   0.089   0.000  -0.151   0.008   0.000  -0.037
 -3.728   1.805  -0.040   0.000   0.128  -0.002   0.000   0.024
  0.089  -0.040   1.562   0.000   0.193   0.156   0.000   0.034
  0.000   0.000   0.000   1.499   0.000   0.000   0.068   0.000
 -0.151   0.128   0.193   0.000   1.769   0.034   0.000   0.177
  0.008  -0.002   0.156   0.000   0.034   0.018   0.000   0.004
  0.000   0.000   0.000   0.068   0.000   0.000   0.004   0.000
 -0.037   0.024   0.034   0.000   0.177   0.004   0.000   0.020


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


    CHARGE:  cpu time    0.0214: real time    0.0214
    FORLOC:  cpu time    0.0035: real time    0.0035
    FORNL :  cpu time    0.0090: real time    0.0090
    STRESS:  cpu time    0.1032: real time    0.1032
    FORCOR:  cpu time    0.1075: real time    0.1075
    FORHAR:  cpu time    0.0252: real time    0.0252
    MIXING:  cpu time    0.0032: real time    0.0032
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.15106

 E6    (eV) :    -0.1038
 E8    (eV) :    -0.0473
 % E8        : 31.32
    FORVDW:  cpu time    0.0039: real time    0.0039

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.52063     3.52063     3.52063
  Ewald    1783.71584  1771.53792 -2068.06956    26.88057    -0.00000    -0.00000
  Hartree  1719.92178  1718.85134 -1713.14283     2.53433    -0.00000    -0.00000
  E(xc)     -29.90323   -29.93731   -31.16846     0.12987     0.00000    -0.00000
  Local   -3582.55898 -3569.28310  3665.44843   -26.99903    -0.00000     0.00000
  n-local    -6.28863    -5.95274   -10.45712     1.50191    -0.00000     0.00000
  augment    -0.85228    -0.85591    -0.62427    -0.02312     0.00000     0.00000
  Kinetic   117.90962   116.26547   154.45543   -12.16651     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15965    -0.15872    -0.00039     0.00141     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.30510     3.98757    -0.03815    -8.14057     0.00000     0.00000
  in kB      91.06991    68.45253    -0.65486  -139.74491     0.00000     0.00000
  external pressure =       52.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       93.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.172E+02 0.333E+01 -.332E-07   0.184E+02 -.818E+00 0.224E-19   -.362E+01 -.539E+00 0.397E-22   0.162E-02 0.154E-02 -.492E-12
   0.172E+02 -.333E+01 0.332E-07   -.184E+02 0.818E+00 -.233E-19   0.362E+01 0.539E+00 0.397E-22   -.162E-02 -.154E-02 -.489E-12
 -----------------------------------------------------------------------------------------------
   -.188E-13 -.129E-12 0.741E-11   -.711E-14 -.533E-14 -.910E-21   -.444E-15 0.111E-15 0.794E-22   -.967E-15 0.799E-15 -.981E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.50754      0.83803     10.00000        -2.364831      1.977348      0.000000
      2.61068      1.66064     10.00000         2.364831     -1.977348     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.49871082 eV

  energy  without entropy=      -14.49871082  energy(sigma->0) =      -14.49871082
 
 d Force = 0.3853675E-02[ 0.898E-04, 0.762E-02]  d Energy = 0.3863469E-02-0.979E-05
 d Force = 0.1236261E+00[ 0.109E+00, 0.138E+00]  d Ewald  = 0.1236405E+00-0.144E-04


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


    POTLOK:  cpu time    0.1117: real time    0.1119


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




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


    WAVPRE:  cpu time    0.0273: real time    0.0279
    FEWALD:  cpu time    0.0011: real time    0.0011
    ORTHCH:  cpu time    0.0048: real time    0.0048
     LOOP+:  cpu time    1.8350: real time    1.8360


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


    POTLOK:  cpu time    0.1170: real time    0.1170
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1776: real time    0.1776
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0230: real time    0.0230
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3215: real time    0.3215

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.5326696E-01  (-0.5874910E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2154511 magnetization 

 Broyden mixing:
  rms(total) = 0.30975E+00    rms(broyden)= 0.30968E+00
  rms(prec ) = 0.32733E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1727.22272481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.03495356
  PAW double counting   =       843.28417870     -844.67034066
  entropy T*S    EENTRO =        -0.00386458
  eigenvalues    EBANDS =      -103.94023617
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.40091756 eV

  energy without entropy =      -14.39705298  energy(sigma->0) =      -14.39898527


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




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


    POTLOK:  cpu time    0.1237: real time    0.1238
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2692: real time    0.2695
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0244: real time    0.0245
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4220: real time    0.4224

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1461053E+00  (-0.5956793E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2112299 magnetization 

 Broyden mixing:
  rms(total) = 0.14363E+00    rms(broyden)= 0.14361E+00
  rms(prec ) = 0.15109E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5525
  1.5525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1730.14209789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.14577221
  PAW double counting   =       896.30914841     -897.72842566
  entropy T*S    EENTRO =        -0.01406014
  eigenvalues    EBANDS =      -100.94226559
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.25481225 eV

  energy without entropy =      -14.24075211  energy(sigma->0) =      -14.24778218


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




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


    POTLOK:  cpu time    0.1102: real time    0.1102
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2361: real time    0.2361
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0246: real time    0.0246
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3752: real time    0.3752

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.4175845E-01  (-0.1222311E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2062684 magnetization 

 Broyden mixing:
  rms(total) = 0.52192E-01    rms(broyden)= 0.52179E-01
  rms(prec ) = 0.54893E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4547
  1.4547  1.4547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1731.52522870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.20477494
  PAW double counting   =       924.71889047     -926.15639203
  entropy T*S    EENTRO =        -0.01134060
  eigenvalues    EBANDS =       -99.56087427
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21305380 eV

  energy without entropy =      -14.20171320  energy(sigma->0) =      -14.20738350


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




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


    POTLOK:  cpu time    0.1361: real time    0.1361
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2149: real time    0.2152
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3724: real time    0.3727

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.2063158E-02  (-0.1236645E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2091978 magnetization 

 Broyden mixing:
  rms(total) = 0.25000E-01    rms(broyden)= 0.24994E-01
  rms(prec ) = 0.26409E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3691
  2.1205  0.9934  0.9934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1730.88703054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.18142484
  PAW double counting   =       933.88703151     -935.31591073
  entropy T*S    EENTRO =        -0.01405845
  eigenvalues    EBANDS =      -100.17956366
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21099064 eV

  energy without entropy =      -14.19693219  energy(sigma->0) =      -14.20396142


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




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


    POTLOK:  cpu time    0.0978: real time    0.0978
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1591: real time    0.1591
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2769: real time    0.2769

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.7626875E-03  (-0.2950097E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2076637 magnetization 

 Broyden mixing:
  rms(total) = 0.69742E-02    rms(broyden)= 0.69698E-02
  rms(prec ) = 0.73942E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4569
  1.9713  1.9713  0.9424  0.9424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1731.32302361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.19685717
  PAW double counting   =       940.63409911     -942.06724188
  entropy T*S    EENTRO =        -0.01333957
  eigenvalues    EBANDS =       -99.75469556
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21022795 eV

  energy without entropy =      -14.19688838  energy(sigma->0) =      -14.20355817


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




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


    POTLOK:  cpu time    0.0860: real time    0.0860
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1601: real time    0.1602
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2662: real time    0.2663

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2493768E-04  (-0.2889099E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2080460 magnetization 

 Broyden mixing:
  rms(total) = 0.23999E-02    rms(broyden)= 0.23994E-02
  rms(prec ) = 0.26459E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5406
  2.7143  1.9824  1.2178  0.8944  0.8944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1731.30748149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.19299942
  PAW double counting   =       941.78991646     -943.22140396
  entropy T*S    EENTRO =        -0.01362175
  eigenvalues    EBANDS =       -99.76777796
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21025289 eV

  energy without entropy =      -14.19663114  energy(sigma->0) =      -14.20344201


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




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


    POTLOK:  cpu time    0.0899: real time    0.0899
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1583: real time    0.1583
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0164: real time    0.0164
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2677: real time    0.2677

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2268900E-04  (-0.2374807E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2078874 magnetization 

 Broyden mixing:
  rms(total) = 0.94866E-03    rms(broyden)= 0.94817E-03
  rms(prec ) = 0.11328E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5135
  2.6695  2.0154  1.6682  0.9703  0.9703  0.7873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1731.41766383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.19459129
  PAW double counting   =       942.62886651     -944.06052424
  entropy T*S    EENTRO =        -0.01351738
  eigenvalues    EBANDS =       -99.65914432
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21027558 eV

  energy without entropy =      -14.19675820  energy(sigma->0) =      -14.20351689


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.0872
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1565: real time    0.1566
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2640: real time    0.2642

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2578465E-04  (-0.1521331E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2079143 magnetization 

 Broyden mixing:
  rms(total) = 0.24129E-03    rms(broyden)= 0.24129E-03
  rms(prec ) = 0.50101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5991
  2.7853  2.5115  1.9837  1.1246  1.0004  0.8943  0.8943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1731.46968961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.19472127
  PAW double counting   =       942.05575006     -943.48727217
  entropy T*S    EENTRO =        -0.01353690
  eigenvalues    EBANDS =       -99.60739042
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21030136 eV

  energy without entropy =      -14.19676447  energy(sigma->0) =      -14.20353292


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




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


    POTLOK:  cpu time    0.0975: real time    0.0975
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1674: real time    0.1674
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2851: real time    0.2852

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2865992E-04  (-0.1279947E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2079249 magnetization 

 Broyden mixing:
  rms(total) = 0.35595E-03    rms(broyden)= 0.35593E-03
  rms(prec ) = 0.45527E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9346
  4.5253  2.5778  2.5778  1.9698  1.0775  0.9908  0.8788  0.8788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1731.54182344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.19506227
  PAW double counting   =       941.67691484     -943.10834559
  entropy T*S    EENTRO =        -0.01354470
  eigenvalues    EBANDS =       -99.53570979
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21033002 eV

  energy without entropy =      -14.19678533  energy(sigma->0) =      -14.20355768


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.0892
    SETDIJ:  cpu time    0.0008: real time    0.0007
     EDDAV:  cpu time    0.1616: real time    0.1616
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2716: real time    0.2716

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.2841011E-04  (-0.2907426E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2078947 magnetization 

 Broyden mixing:
  rms(total) = 0.14117E-03    rms(broyden)= 0.14107E-03
  rms(prec ) = 0.15654E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1064
  6.7588  2.6184  2.2024  2.0037  1.5572  1.0396  1.0396  0.8690  0.8690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1731.63246601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.19566351
  PAW double counting   =       941.71517615     -943.14664970
  entropy T*S    EENTRO =        -0.01352725
  eigenvalues    EBANDS =       -99.44567155
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21035843 eV

  energy without entropy =      -14.19683119  energy(sigma->0) =      -14.20359481


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1188: real time    0.1189
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1825: real time    0.1826
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0201: real time    0.0201
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3253: real time    0.3254

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.3508781E-05  (-0.1017191E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2078955 magnetization 

 Broyden mixing:
  rms(total) = 0.82142E-04    rms(broyden)= 0.82139E-04
  rms(prec ) = 0.93592E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2485
  7.7432  3.0857  2.5887  2.1635  1.9846  0.8744  0.8744  1.0817  1.0817  1.0073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1731.64176183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.19567105
  PAW double counting   =       941.74378653     -943.17523719
  entropy T*S    EENTRO =        -0.01352813
  eigenvalues    EBANDS =       -99.43640877
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21036194 eV

  energy without entropy =      -14.19683381  energy(sigma->0) =      -14.20359788


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1036: real time    0.1036
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1939: real time    0.1939
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0212: real time    0.0212
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3229: real time    0.3229

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.5945786E-05  (-0.1435446E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2078971 magnetization 

 Broyden mixing:
  rms(total) = 0.40143E-04    rms(broyden)= 0.40143E-04
  rms(prec ) = 0.44051E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2851
  8.0500  3.5201  2.6056  2.1302  2.1302  1.9293  1.0403  1.0403  0.8757  0.8757
  0.9383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1731.64646245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.19563065
  PAW double counting   =       941.86467854     -943.29611553
  entropy T*S    EENTRO =        -0.01352905
  eigenvalues    EBANDS =       -99.43168643
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21036789 eV

  energy without entropy =      -14.19683884  energy(sigma->0) =      -14.20360337


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1114: real time    0.1114
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2035: real time    0.2035
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0229: real time    0.0229
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3424: real time    0.3424

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1764392E-05  (-0.5762590E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2078978 magnetization 

 Broyden mixing:
  rms(total) = 0.21861E-04    rms(broyden)= 0.21859E-04
  rms(prec ) = 0.23952E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3683
  8.4988  4.7390  2.7140  2.5317  2.0684  2.0012  1.0859  1.0859  1.0305  0.8734
  0.8734  0.9176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1731.64718102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.19561640
  PAW double counting   =       941.84501761     -943.27645823
  entropy T*S    EENTRO =        -0.01352964
  eigenvalues    EBANDS =       -99.43095116
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21036965 eV

  energy without entropy =      -14.19684002  energy(sigma->0) =      -14.20360484


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time    0.1135: real time    0.1136
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2142: real time    0.2143
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3290: real time    0.3291

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3137287E-06  (-0.5922102E-09)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2078978 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1492.29590842
  -Hartree energ DENC   =     -1731.64839241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.19561838
  PAW double counting   =       941.83170363     -943.26314613
  entropy T*S    EENTRO =        -0.01352926
  eigenvalues    EBANDS =       -99.42974058
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21036997 eV

  energy without entropy =      -14.19684071  energy(sigma->0) =      -14.20360534


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.8745       2 -58.8745
 
 
 
 E-fermi :  -1.5756     XC(G=0):  -2.2726     alpha+bet : -2.1477

 Fermi energy:        -1.5755956496

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.1500      2.00000
      2     -12.2863      2.00000
      3     -11.3032      2.00000
      4       0.3428      0.00000
      5       1.0056      0.00000
      6       1.8966      0.00000
      7       2.2098      0.00000
      8       3.1305      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.3812      2.00000
      2     -13.8443      2.00000
      3      -7.6737      2.00000
      4      -7.3393      2.00000
      5       1.6517      0.00000
      6       2.7820      0.00000
      7       5.0640      0.00000
      8       6.0666      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.3339      2.00000
      2     -14.1364      2.00000
      3     -12.5649      2.00000
      4      -3.3611      2.00000
      5      -0.4428      0.00000
      6       0.1062      0.00000
      7      10.1955      0.00000
      8      11.0935      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -22.6304      2.00000
      2     -10.4688      2.00000
      3      -9.5500      2.00000
      4      -6.9414      2.00000
      5       2.4463      0.00000
      6       3.1689      0.00000
      7       3.9424      0.00000
      8       4.3042      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -21.8280      2.00000
      2     -12.8994      2.00000
      3      -8.6266      2.00000
      4      -8.2908      2.00000
      5       3.8275      0.00000
      6       4.0906      0.00000
      7       5.0836      0.00000
      8       5.4691      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.1345      2.00000
      2     -17.1029      2.00000
      3      -8.5717      2.00000
      4      -1.5960      1.22730
      5      -1.5552      0.77272
      6       4.0863      0.00000
      7       5.1894      0.00000
      8       5.4828      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.6183      2.00000
      2     -16.7769      2.00000
      3      -8.5757      2.00000
      4      -5.4521      2.00000
      5      -1.8782      1.99998
      6       7.1328      0.00000
      7       9.2935      0.00000
      8       9.3059      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.3516      2.00000
      2     -15.8002      2.00000
      3     -11.1970      2.00000
      4      -5.0701      2.00000
      5       1.5549      0.00000
      6       5.0217      0.00000
      7       7.7332      0.00000
      8      10.2568      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
 10.271  13.659  -0.002   0.000  -0.004   0.004  -0.000   0.015
 13.659  18.165  -0.002   0.000  -0.005   0.005  -0.000   0.020
 -0.002  -0.002  -4.383  -0.000   0.001   8.570   0.000  -0.001
  0.000   0.000  -0.000  -4.357   0.000   0.000   8.522  -0.000
 -0.004  -0.005   0.001   0.000  -4.393  -0.001  -0.000   8.582
  0.004   0.005   8.570   0.000  -0.001 -18.894  -0.000   0.001
 -0.000  -0.000   0.000   8.522  -0.000  -0.000 -18.804   0.000
  0.015   0.020  -0.001  -0.000   8.582   0.001   0.000 -18.907
 total augmentation occupancy for first ion, spin component:           1
  8.887  -4.112   0.216   0.000  -0.592   0.024   0.000  -0.098
 -4.112   1.998  -0.092   0.000   0.339  -0.009   0.000   0.055
  0.216  -0.092   1.491   0.000   0.009   0.139   0.000   0.015
  0.000   0.000   0.000   1.481   0.000   0.000   0.075   0.000
 -0.592   0.339   0.009   0.000   2.075   0.015   0.000   0.212
  0.024  -0.009   0.139   0.000   0.015   0.016   0.000   0.002
  0.000   0.000   0.000   0.075   0.000   0.000   0.005   0.000
 -0.098   0.055   0.015   0.000   0.212   0.002   0.000   0.024


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


    CHARGE:  cpu time    0.0229: real time    0.0229
    FORLOC:  cpu time    0.0040: real time    0.0040
    FORNL :  cpu time    0.0102: real time    0.0102
    STRESS:  cpu time    0.1117: real time    0.1117
    FORCOR:  cpu time    0.1117: real time    0.1117
    FORHAR:  cpu time    0.0258: real time    0.0258
    MIXING:  cpu time    0.0043: real time    0.0043
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.15111

 E6    (eV) :    -0.1038
 E8    (eV) :    -0.0473
 % E8        : 31.31
    FORVDW:  cpu time    0.0040: real time    0.0040

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.52063     3.52063     3.52063
  Ewald    1811.29695  1749.06848 -2068.06956     5.68593    -0.00000    -0.00000
  Hartree  1725.88240  1720.52537 -1714.75753     0.20855    -0.00000    -0.00000
  E(xc)     -30.16078   -30.33748   -31.46894     0.08981    -0.00000     0.00000
  Local   -3610.47200 -3553.32133  3668.42703    -7.39267    -0.00000     0.00000
  n-local    -6.75744    -6.96965   -10.07958     1.59103    -0.00000     0.00000
  augment    -0.98729    -0.87337    -0.69066     0.00938     0.00000     0.00000
  Kinetic   116.84381   125.67552   153.07760   -12.13417     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15794    -0.15734    -0.00039     0.00056     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       9.00834     7.13085    -0.04139   -11.94158     0.00000     0.00000
  in kB     154.64150   122.41146    -0.71052  -204.99479     0.00000     0.00000
  external pressure =       92.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       93.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.412E+02 0.709E+01 0.184E-07   0.478E+02 -.624E+01 0.243E-19   -.419E+00 -.247E+01 -.162E-25   0.382E-04 0.106E-04 0.818E-13
   0.412E+02 -.709E+01 -.184E-07   -.478E+02 0.624E+01 -.241E-19   0.419E+00 0.247E+01 -.323E-26   -.382E-04 -.106E-04 0.803E-13
 -----------------------------------------------------------------------------------------------
   0.756E-13 0.313E-12 -.879E-11   0.000E+00 -.533E-14 0.233E-21   0.000E+00 0.000E+00 -.194E-25   -.463E-15 -.371E-15 0.162E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.43448      0.91451     10.00000         6.154484     -1.625529     -0.000000
      2.68374      1.58417     10.00000        -6.154484      1.625529      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.36148053 eV

  energy  without entropy=      -14.34795127  energy(sigma->0) =      -14.35471590
 
 d Force =-0.2499533E+00[-0.115E+01, 0.648E+00]  d Energy =-0.1372303E+00-0.113E+00
 d Force =-0.5374731E+01[-0.793E+01,-0.282E+01]  d Ewald  =-0.5111662E+01-0.263E+00


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


    POTLOK:  cpu time    0.1090: real time    0.1090


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


 Conjugate gradient step on ions:
 trial-energy change:    0.137230  1 .order    0.249953   -0.647969    1.147875
  (g-gl).g = 0.147E+00      g.g   = 0.917E+00  gl.gl    = 0.249E+01
 g(Force)  = 0.917E+00   g(Stress)= 0.000E+00 ortho     = 0.519E-02
 gamma     =   0.05906
 trial     =   0.70651
 opt step  =   0.32088  (harmonic =   0.25492) maximal distance =0.03473337
 next E    =   -14.656418   (d E  =  -0.15771)


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


    WAVPRE:  cpu time    0.0197: real time    0.0197
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0027: real time    0.0027
     LOOP+:  cpu time    4.8705: real time    4.8719


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


    POTLOK:  cpu time    0.1115: real time    0.1115
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1680: real time    0.1680
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0313: real time    0.0313
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.3164: real time    0.3164

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.3577515E+00  (-0.1885719E+01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1962469 magnetization 

 Broyden mixing:
  rms(total) = 0.17323E+00    rms(broyden)= 0.17320E+00
  rms(prec ) = 0.18322E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.87868429
  -Hartree energ DENC   =     -1730.33877834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.10575309
  PAW double counting   =       941.82034791     -943.25179170
  entropy T*S    EENTRO =        -0.00001026
  eigenvalues    EBANDS =       -97.60353408
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.56812111 eV

  energy without entropy =      -14.56811085  energy(sigma->0) =      -14.56811598


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




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


    POTLOK:  cpu time    0.1248: real time    0.1249
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2132: real time    0.2133
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0186: real time    0.0186
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.3599: real time    0.3601

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.4905745E-01  (-0.2080731E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1996436 magnetization 

 Broyden mixing:
  rms(total) = 0.90455E-01    rms(broyden)= 0.90449E-01
  rms(prec ) = 0.95137E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9236
  1.9236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.87868429
  -Hartree energ DENC   =     -1728.75790164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.04199807
  PAW double counting   =       910.25698218     -911.66299260
  entropy T*S    EENTRO =        -0.00055889
  eigenvalues    EBANDS =       -99.09648304
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.51906366 eV

  energy without entropy =      -14.51850477  energy(sigma->0) =      -14.51878421


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




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


    POTLOK:  cpu time    0.0920: real time    0.0920
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1712: real time    0.1712
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0165: real time    0.0165
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2830: real time    0.2830

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1830140E-01  (-0.5630477E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2007920 magnetization 

 Broyden mixing:
  rms(total) = 0.13766E-01    rms(broyden)= 0.13764E-01
  rms(prec ) = 0.14309E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5315
  1.0772  1.9858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.87868429
  -Hartree energ DENC   =     -1727.56975359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00130815
  PAW double counting   =       881.30343594     -882.69675459
  entropy T*S    EENTRO =        -0.00374978
  eigenvalues    EBANDS =      -100.23514065
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.50076226 eV

  energy without entropy =      -14.49701247  energy(sigma->0) =      -14.49888736


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




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


    POTLOK:  cpu time    0.0867: real time    0.0867
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1786: real time    0.1786
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2858: real time    0.2858

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2535859E-03  (-0.3425544E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2008526 magnetization 

 Broyden mixing:
  rms(total) = 0.77110E-02    rms(broyden)= 0.77105E-02
  rms(prec ) = 0.79750E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6135
  2.2167  1.1510  1.4728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.87868429
  -Hartree energ DENC   =     -1727.59035215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00544637
  PAW double counting   =       876.44107548     -877.83645120
  entropy T*S    EENTRO =        -0.00336508
  eigenvalues    EBANDS =      -100.21726152
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.50101584 eV

  energy without entropy =      -14.49765076  energy(sigma->0) =      -14.49933330


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




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


    POTLOK:  cpu time    0.0844: real time    0.0844
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1762: real time    0.1762
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0173: real time    0.0173
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2810: real time    0.2810

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.4207595E-04  (-0.1273485E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2007835 magnetization 

 Broyden mixing:
  rms(total) = 0.17834E-02    rms(broyden)= 0.17834E-02
  rms(prec ) = 0.20287E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5636
  2.1700  1.1147  1.3020  1.6676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.87868429
  -Hartree energ DENC   =     -1727.53282908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00698780
  PAW double counting   =       872.49969557     -873.89664067
  entropy T*S    EENTRO =        -0.00319489
  eigenvalues    EBANDS =      -100.27496892
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.50105792 eV

  energy without entropy =      -14.49786303  energy(sigma->0) =      -14.49946047


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




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


    POTLOK:  cpu time    0.0855: real time    0.0855
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1860: real time    0.1860
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0168: real time    0.0168
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2913: real time    0.2913

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2379398E-04  (-0.1036874E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2007865 magnetization 

 Broyden mixing:
  rms(total) = 0.80652E-03    rms(broyden)= 0.80652E-03
  rms(prec ) = 0.10895E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6517
  2.2648  2.2648  1.6191  1.1444  0.9654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.87868429
  -Hartree energ DENC   =     -1727.47110465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00647813
  PAW double counting   =       872.44738680     -873.84445828
  entropy T*S    EENTRO =        -0.00319788
  eigenvalues    EBANDS =      -100.33607810
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.50108171 eV

  energy without entropy =      -14.49788383  energy(sigma->0) =      -14.49948277


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




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


    POTLOK:  cpu time    0.0861: real time    0.0861
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1616: real time    0.1616
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0167: real time    0.0167
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2675: real time    0.2675

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.3032452E-04  (-0.6955323E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2008025 magnetization 

 Broyden mixing:
  rms(total) = 0.29848E-03    rms(broyden)= 0.29848E-03
  rms(prec ) = 0.56808E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8026
  2.9453  2.1878  1.7995  1.7995  0.9928  1.0906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.87868429
  -Hartree energ DENC   =     -1727.37308851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00545866
  PAW double counting   =       872.51899953     -873.91610515
  entropy T*S    EENTRO =        -0.00323093
  eigenvalues    EBANDS =      -100.43303790
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.50111204 eV

  energy without entropy =      -14.49788111  energy(sigma->0) =      -14.49949657


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.0874
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1834: real time    0.1834
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0208: real time    0.0209
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2954: real time    0.2955

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2462960E-04  (-0.6200277E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2008091 magnetization 

 Broyden mixing:
  rms(total) = 0.18747E-03    rms(broyden)= 0.18747E-03
  rms(prec ) = 0.30358E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8423
  3.5416  2.3686  2.0602  1.6656  1.0027  1.1761  1.0811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.87868429
  -Hartree energ DENC   =     -1727.26875772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00461800
  PAW double counting   =       872.72192073     -874.11912374
  entropy T*S    EENTRO =        -0.00323615
  eigenvalues    EBANDS =      -100.53645006
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.50113667 eV

  energy without entropy =      -14.49790052  energy(sigma->0) =      -14.49951859


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.0877
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1991: real time    0.1995
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0363: real time    0.0365
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.3287: real time    0.3293

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.6832112E-05  (-0.1309272E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2008149 magnetization 

 Broyden mixing:
  rms(total) = 0.10352E-03    rms(broyden)= 0.10352E-03
  rms(prec ) = 0.16775E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2669
  6.6114  2.6548  2.1669  1.9833  1.6084  1.1014  1.0045  1.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.87868429
  -Hartree energ DENC   =     -1727.22036043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00425568
  PAW double counting   =       872.77800270     -874.17521046
  entropy T*S    EENTRO =        -0.00324545
  eigenvalues    EBANDS =      -100.58447781
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.50114350 eV

  energy without entropy =      -14.49789804  energy(sigma->0) =      -14.49952077


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




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


    POTLOK:  cpu time    0.1998: real time    0.2000
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4394: real time    0.4395
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0338: real time    0.0338
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.6801: real time    0.6804

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3131665E-05  (-0.7254716E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2008181 magnetization 

 Broyden mixing:
  rms(total) = 0.41018E-04    rms(broyden)= 0.41016E-04
  rms(prec ) = 0.67410E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3139
  7.0559  2.9859  2.4574  1.0030  1.0030  1.1033  1.9437  1.7111  1.5617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.87868429
  -Hartree energ DENC   =     -1727.18204097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00407153
  PAW double counting   =       872.73846293     -874.13568677
  entropy T*S    EENTRO =        -0.00325060
  eigenvalues    EBANDS =      -100.62259501
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.50114663 eV

  energy without entropy =      -14.49789603  energy(sigma->0) =      -14.49952133


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1490: real time    0.1490
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.2638: real time    0.2639
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0238: real time    0.0238
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.4436: real time    0.4437

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1441383E-05  (-0.8495642E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2008180 magnetization 

 Broyden mixing:
  rms(total) = 0.26476E-04    rms(broyden)= 0.26476E-04
  rms(prec ) = 0.34115E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5299
  8.1952  4.3452  2.6432  2.3227  1.9665  1.6092  0.9974  0.9974  1.1108  1.1108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.87868429
  -Hartree energ DENC   =     -1727.17671726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00412069
  PAW double counting   =       872.70076881     -874.09799167
  entropy T*S    EENTRO =        -0.00325006
  eigenvalues    EBANDS =      -100.62797084
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.50114807 eV

  energy without entropy =      -14.49789801  energy(sigma->0) =      -14.49952304


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1111: real time    0.1111
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2151: real time    0.2151
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3274: real time    0.3274

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2379908E-06  (-0.3168835E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2008180 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.87868429
  -Hartree energ DENC   =     -1727.17431161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00413447
  PAW double counting   =       872.72498766     -874.12220842
  entropy T*S    EENTRO =        -0.00324874
  eigenvalues    EBANDS =      -100.63039393
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.50114831 eV

  energy without entropy =      -14.49789957  energy(sigma->0) =      -14.49952394


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.2231       2 -59.2231
 
 
 
 E-fermi :  -1.8809     XC(G=0):  -2.2625     alpha+bet : -2.1477

 Fermi energy:        -1.8809360683

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.3761      2.00000
      2     -12.5176      2.00000
      3     -11.3868      2.00000
      4      -0.0313      0.00000
      5       0.9623      0.00000
      6       1.9028      0.00000
      7       2.3318      0.00000
      8       3.2124      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.4839      2.00000
      2     -14.3849      2.00000
      3      -7.8070      2.00000
      4      -7.2462      2.00000
      5       1.6020      0.00000
      6       2.4354      0.00000
      7       5.0668      0.00000
      8       6.0398      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.2206      2.00000
      2     -14.2734      2.00000
      3     -13.2112      2.00000
      4      -3.7055      2.00000
      5      -0.7662      0.00000
      6       0.4617      0.00000
      7       9.7313      0.00000
      8      11.1222      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -22.8385      2.00000
      2     -10.7846      2.00000
      3      -9.6250      2.00000
      4      -6.6557      2.00000
      5       1.9184      0.00000
      6       3.0993      0.00000
      7       3.9552      0.00000
      8       4.4248      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.0664      2.00000
      2     -12.7733      2.00000
      3      -8.6722      2.00000
      4      -8.6013      2.00000
      5       3.0007      0.00000
      6       4.0758      0.00000
      7       5.1114      0.00000
      8       5.5897      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.2716      2.00000
      2     -17.4792      2.00000
      3      -8.5641      2.00000
      4      -2.0021      1.91340
      5      -1.7598      0.08660
      6       4.0746      0.00000
      7       5.1806      0.00000
      8       5.6031      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.6381      2.00000
      2     -17.1881      2.00000
      3      -8.7786      2.00000
      4      -5.1883      2.00000
      5      -2.5595      2.00000
      6       6.8338      0.00000
      7       9.3644      0.00000
      8       9.3705      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.4806      2.00000
      2     -16.1139      2.00000
      3     -10.9002      2.00000
      4      -4.7377      2.00000
      5       0.4661      0.00000
      6       3.5527      0.00000
      7       7.6790      0.00000
      8      10.1935      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
 10.287  13.681  -0.002   0.000  -0.003   0.006  -0.000   0.009
 13.681  18.194  -0.003   0.000  -0.003   0.008  -0.000   0.012
 -0.002  -0.003  -4.408   0.000  -0.000   8.622  -0.000  -0.000
  0.000   0.000   0.000  -4.377  -0.000  -0.000   8.564   0.000
 -0.003  -0.003  -0.000  -0.000  -4.410  -0.000   0.000   8.622
  0.006   0.008   8.622  -0.000  -0.000 -19.003   0.000   0.001
 -0.000  -0.000  -0.000   8.564   0.000   0.000 -18.893  -0.000
  0.009   0.012  -0.000   0.000   8.622   0.001  -0.000 -18.997
 total augmentation occupancy for first ion, spin component:           1
  8.392  -3.846   0.150   0.000  -0.305   0.016   0.000  -0.060
 -3.846   1.862  -0.064   0.000   0.202  -0.005   0.000   0.036
  0.150  -0.064   1.509   0.000   0.122   0.149   0.000   0.025
  0.000   0.000   0.000   1.500   0.000   0.000   0.069   0.000
 -0.305   0.202   0.122   0.000   1.891   0.025   0.000   0.192
  0.016  -0.005   0.149   0.000   0.025   0.017   0.000   0.003
  0.000   0.000   0.000   0.069   0.000   0.000   0.005   0.000
 -0.060   0.036   0.025   0.000   0.192   0.003   0.000   0.021


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


    CHARGE:  cpu time    0.0230: real time    0.0230
    FORLOC:  cpu time    0.0043: real time    0.0043
    FORNL :  cpu time    0.0107: real time    0.0107
    STRESS:  cpu time    0.1165: real time    0.1165
    FORCOR:  cpu time    0.1324: real time    0.1324
    FORHAR:  cpu time    0.0243: real time    0.0243
    MIXING:  cpu time    0.0037: real time    0.0037
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.15108

 E6    (eV) :    -0.1038
 E8    (eV) :    -0.0473
 % E8        : 31.31
    FORVDW:  cpu time    0.0036: real time    0.0036

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.52063     3.52063     3.52063
  Ewald    1794.99855  1761.94965 -2068.06956    17.13823     0.00000     0.00000
  Hartree  1721.71902  1718.62851 -1713.17641     1.52528    -0.00000    -0.00000
  E(xc)     -29.97074   -30.06596   -31.25488     0.11231    -0.00000     0.00000
  Local   -3593.60116 -3561.02053  3665.48463   -18.24611     0.00000    -0.00000
  n-local    -6.38770    -6.20131   -10.46393     1.37278     0.00000     0.00000
  augment    -0.89302    -0.85921    -0.64069    -0.00687     0.00000    -0.00000
  Kinetic   117.06375   118.66455   154.56087   -10.98310    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15885    -0.15808    -0.00039     0.00098     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       6.29050     4.45827    -0.03972    -9.08652     0.00000     0.00000
  in kB     107.98562    76.53271    -0.68188  -155.98344     0.00000     0.00000
  external pressure =       61.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       93.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.256E+02 0.569E+01 0.340E-08   0.288E+02 -.349E+01 -.292E-19   -.239E+01 -.142E+01 0.530E-27   0.386E-05 0.155E-04 0.273E-13
   0.256E+02 -.569E+01 -.340E-08   -.288E+02 0.349E+01 0.286E-19   0.239E+01 0.142E+01 0.000E+00   -.386E-05 -.155E-04 0.262E-13
 -----------------------------------------------------------------------------------------------
   -.168E-13 0.282E-13 0.109E-11   -.711E-14 -.533E-14 -.583E-21   0.000E+00 0.000E+00 0.530E-27   0.313E-15 -.443E-16 0.535E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.47436      0.87277     10.00000         0.873380      0.775487     -0.000000
      2.64386      1.62591     10.00000        -0.873380     -0.775487      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.65223284 eV

  energy  without entropy=      -14.64898410  energy(sigma->0) =      -14.65060847
 
 d Force = 0.3157242E+00[ 0.491E-02, 0.627E+00]  d Energy = 0.2907523E+00 0.250E-01
 d Force = 0.3460884E+01[ 0.259E+01, 0.433E+01]  d Ewald  = 0.3417224E+01 0.437E-01


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


    POTLOK:  cpu time    0.0949: real time    0.0949


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




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


    WAVPRE:  cpu time    0.0169: real time    0.0169
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0023: real time    0.0023
     LOOP+:  cpu time    4.5949: real time    4.5963


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


    POTLOK:  cpu time    0.0911: real time    0.0911
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1451: real time    0.1451
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2561: real time    0.2562

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.5389681E-01  (-0.8932719E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2010713 magnetization 

 Broyden mixing:
  rms(total) = 0.88628E-01    rms(broyden)= 0.88608E-01
  rms(prec ) = 0.93659E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.93874873
  -Hartree energ DENC   =     -1726.98432910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00269734
  PAW double counting   =       872.72675800     -874.12397718
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =      -100.82835701
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.44725126 eV

  energy without entropy =      -14.44725124  energy(sigma->0) =      -14.44725125


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.0879
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1817: real time    0.1818
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0173: real time    0.0173
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2898: real time    0.2898

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.9554925E-02  (-0.8793022E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2015918 magnetization 

 Broyden mixing:
  rms(total) = 0.48352E-01    rms(broyden)= 0.48350E-01
  rms(prec ) = 0.51050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9364
  1.9364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.93874873
  -Hartree energ DENC   =     -1727.06116484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00968902
  PAW double counting   =       879.72307529     -881.12123126
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =      -100.74802120
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.43769633 eV

  energy without entropy =      -14.43769628  energy(sigma->0) =      -14.43769631


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




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


    POTLOK:  cpu time    0.0879: real time    0.0879
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1522: real time    0.1523
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0164: real time    0.0164
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2594: real time    0.2594

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.5698299E-02  (-0.2045166E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2010720 magnetization 

 Broyden mixing:
  rms(total) = 0.58840E-02    rms(broyden)= 0.58820E-02
  rms(prec ) = 0.61073E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5309
  1.0081  2.0537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.93874873
  -Hartree energ DENC   =     -1727.23777219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.02193956
  PAW double counting   =       880.72747324     -882.12945408
  entropy T*S    EENTRO =        -0.00000015
  eigenvalues    EBANDS =      -100.57414112
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.43199803 eV

  energy without entropy =      -14.43199789  energy(sigma->0) =      -14.43199796


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




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


    POTLOK:  cpu time    0.0931: real time    0.0931
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1788: real time    0.1788
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2924: real time    0.2925

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1825350E-03  (-0.1889521E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2010321 magnetization 

 Broyden mixing:
  rms(total) = 0.39263E-02    rms(broyden)= 0.39260E-02
  rms(prec ) = 0.40584E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5352
  2.0796  1.2630  1.2630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.93874873
  -Hartree energ DENC   =     -1727.24164715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.02236865
  PAW double counting   =       880.85684074     -882.25871146
  entropy T*S    EENTRO =        -0.00000016
  eigenvalues    EBANDS =      -100.57098790
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.43218057 eV

  energy without entropy =      -14.43218041  energy(sigma->0) =      -14.43218049


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




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


    POTLOK:  cpu time    0.0899: real time    0.0899
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1632: real time    0.1632
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0165: real time    0.0165
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2726: real time    0.2726

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1003809E-04  (-0.5537267E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2010609 magnetization 

 Broyden mixing:
  rms(total) = 0.14071E-02    rms(broyden)= 0.14071E-02
  rms(prec ) = 0.14396E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6179
  2.4913  1.7820  1.0218  1.1766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.93874873
  -Hartree energ DENC   =     -1727.24465060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.02231586
  PAW double counting   =       881.05579049     -882.45743456
  entropy T*S    EENTRO =        -0.00000016
  eigenvalues    EBANDS =      -100.56814827
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.43217053 eV

  energy without entropy =      -14.43217037  energy(sigma->0) =      -14.43217045


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




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


    POTLOK:  cpu time    0.0881: real time    0.0881
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1476: real time    0.1476
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0167: real time    0.0167
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2558: real time    0.2558

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.3015460E-05  (-0.9313613E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2010695 magnetization 

 Broyden mixing:
  rms(total) = 0.24632E-03    rms(broyden)= 0.24631E-03
  rms(prec ) = 0.27133E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7294
  2.3888  2.3053  1.6939  0.9759  1.2831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.93874873
  -Hartree energ DENC   =     -1727.25269886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.02240816
  PAW double counting   =       881.14535448     -882.54692524
  entropy T*S    EENTRO =        -0.00000016
  eigenvalues    EBANDS =      -100.56026864
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.43217354 eV

  energy without entropy =      -14.43217339  energy(sigma->0) =      -14.43217347


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




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


    POTLOK:  cpu time    0.0901: real time    0.0901
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1683: real time    0.1707
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2801: real time    0.2825

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1701960E-05  (-0.7446900E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2010690 magnetization 

 Broyden mixing:
  rms(total) = 0.44743E-04    rms(broyden)= 0.44741E-04
  rms(prec ) = 0.78251E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6319
  2.5906  2.1211  1.5019  1.5019  0.9869  1.0890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.93874873
  -Hartree energ DENC   =     -1727.26260838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.02246070
  PAW double counting   =       881.05151469     -882.45310319
  entropy T*S    EENTRO =        -0.00000016
  eigenvalues    EBANDS =      -100.55039561
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.43217525 eV

  energy without entropy =      -14.43217509  energy(sigma->0) =      -14.43217517


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.0975
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2037: real time    0.2037
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3022: real time    0.3023

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.8007394E-06  (-0.3752321E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2010690 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.93874873
  -Hartree energ DENC   =     -1727.26664931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.02250089
  PAW double counting   =       881.04785858     -882.44944778
  entropy T*S    EENTRO =        -0.00000016
  eigenvalues    EBANDS =      -100.54639497
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.43217605 eV

  energy without entropy =      -14.43217589  energy(sigma->0) =      -14.43217597


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.2066       2 -59.2066
 
 
 
 E-fermi :  -1.8899     XC(G=0):  -2.3180     alpha+bet : -2.1477

 Fermi energy:        -1.8898711238

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.2768      2.00000
      2     -13.0163      2.00000
      3     -11.3431      2.00000
      4       0.8204      0.00000
      5       1.0898      0.00000
      6       1.8577      0.00000
      7       2.2676      0.00000
      8       3.1195      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.3556      2.00000
      2     -14.6227      2.00000
      3      -7.7231      2.00000
      4      -6.7322      2.00000
      5       1.4240      0.00000
      6       1.8038      0.00000
      7       5.0456      0.00000
      8       5.9955      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.0224      2.00000
      2     -14.0667      2.00000
      3     -13.2345      2.00000
      4      -3.8393      2.00000
      5      -1.5521      0.00000
      6       0.7011      0.00000
      7       9.6679      0.00000
      8      11.0637      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -22.7184      2.00000
      2     -11.3216      2.00000
      3      -9.6289      2.00000
      4      -5.9423      2.00000
      5       1.3881      0.00000
      6       3.0909      0.00000
      7       3.9047      0.00000
      8       4.3601      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -21.9191      2.00000
      2     -13.2196      2.00000
      3      -8.6243      2.00000
      4      -8.2814      2.00000
      5       3.1816      0.00000
      6       4.0851      0.00000
      7       5.0682      0.00000
      8       5.5218      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.1123      2.00000
      2     -17.7799      2.00000
      3      -8.3899      2.00000
      4      -2.2277      2.00000
      5      -1.2714      0.00000
      6       4.0776      0.00000
      7       5.1251      0.00000
      8       5.5343      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.2336      2.00000
      2     -17.6547      2.00000
      3      -8.4956      2.00000
      4      -4.9031      2.00000
      5      -2.8930      2.00000
      6       6.3778      0.00000
      7       8.9621      0.00000
      8       9.3306      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.2901      2.00000
      2     -15.8043      2.00000
      3     -11.3803      2.00000
      4      -5.1327      2.00000
      5       1.3308      0.00000
      6       2.9783      0.00000
      7       7.5875      0.00000
      8      10.2695      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
 10.286  13.680  -0.002  -0.000  -0.001   0.003   0.000   0.004
 13.680  18.194  -0.002  -0.000  -0.002   0.004   0.000   0.005
 -0.002  -0.002  -4.406   0.000  -0.002   8.617  -0.000   0.003
 -0.000  -0.000   0.000  -4.375  -0.000  -0.000   8.559   0.000
 -0.001  -0.002  -0.002  -0.000  -4.411   0.003   0.000   8.623
  0.003   0.004   8.617  -0.000   0.003 -18.994   0.000  -0.004
  0.000   0.000  -0.000   8.559   0.000   0.000 -18.884  -0.000
  0.004   0.005   0.003   0.000   8.623  -0.004  -0.000 -18.996
 total augmentation occupancy for first ion, spin component:           1
  8.447  -3.866   0.322   0.000  -0.082   0.041   0.000  -0.027
 -3.866   1.865  -0.150   0.000   0.085  -0.017   0.000   0.019
  0.322  -0.150   1.434   0.000   0.145   0.138  -0.000   0.028
  0.000   0.000   0.000   1.519   0.000   0.000   0.071   0.000
 -0.082   0.085   0.145   0.000   1.962   0.028   0.000   0.203
  0.041  -0.017   0.138   0.000   0.028   0.015   0.000   0.003
  0.000   0.000  -0.000   0.071   0.000   0.000   0.005  -0.000
 -0.027   0.019   0.028   0.000   0.203   0.003  -0.000   0.023


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


    CHARGE:  cpu time    0.0207: real time    0.0207
    FORLOC:  cpu time    0.0037: real time    0.0037
    FORNL :  cpu time    0.0094: real time    0.0094
    STRESS:  cpu time    0.1044: real time    0.1044
    FORCOR:  cpu time    0.1079: real time    0.1079
    FORHAR:  cpu time    0.0268: real time    0.0268
    MIXING:  cpu time    0.0033: real time    0.0033
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.15099

 E6    (eV) :    -0.1037
 E8    (eV) :    -0.0473
 % E8        : 31.30
    FORVDW:  cpu time    0.0041: real time    0.0041

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.52063     3.52063     3.52063
  Ewald    1806.83197  1750.17629 -2068.06956    22.68876     0.00000     0.00000
  Hartree  1723.53824  1717.05954 -1713.30555     2.34566    -0.00000    -0.00000
  E(xc)     -29.96174   -30.11903   -31.27849     0.11609    -0.00000     0.00000
  Local   -3604.94118 -3549.22109  3665.22144   -22.92038     0.00000    -0.00000
  n-local    -6.15056    -6.19899   -10.56423     1.36158     0.00000     0.00000
  augment    -0.91990    -0.85154    -0.63688    -0.01961    -0.00000    -0.00000
  Kinetic   115.19809   120.31122   155.07546   -10.92926    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15903    -0.15818    -0.00039     0.00071     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       6.95651     4.51885    -0.03757    -7.35646     0.00000     0.00000
  in kB     119.41873    77.57273    -0.64487  -126.28454     0.00000     0.00000
  external pressure =       65.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       93.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.133E+02 0.143E+02 -.661E-08   0.139E+02 -.135E+02 -.109E-18   -.346E+01 -.273E+01 -.202E-27   -.593E-04 -.120E-03 -.154E-12
   0.133E+02 -.143E+02 0.661E-08   -.139E+02 0.135E+02 0.109E-18   0.346E+01 0.273E+01 0.404E-27   0.593E-04 0.120E-03 -.154E-12
 -----------------------------------------------------------------------------------------------
   0.486E-14 0.272E-14 0.647E-11   -.355E-14 -.355E-14 -.103E-21   0.000E+00 0.000E+00 0.202E-27   -.508E-15 0.302E-15 -.309E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.48789      0.90991     10.00000        -2.809066     -1.971640      0.000000
      2.63033      1.58877     10.00000         2.809066      1.971640     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.58316302 eV

  energy  without entropy=      -14.58316286  energy(sigma->0) =      -14.58316294
 
 d Force =-0.7061919E-01[-0.222E+00, 0.812E-01]  d Energy =-0.6906982E-01-0.155E-02
 d Force =-0.5286469E-01[-0.627E+00, 0.521E+00]  d Ewald  =-0.6006444E-01 0.720E-02


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


    POTLOK:  cpu time    0.1165: real time    0.1165


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


 Conjugate gradient step on ions:
 trial-energy change:    0.069070  1 .order    0.070619   -0.081241    0.222479
  (g-gl).g = 0.183E+00      g.g   = 0.132E+00  gl.gl    = 0.917E+00
 g(Force)  = 0.132E+00   g(Stress)= 0.000E+00 ortho     =-0.127E-01
 gamma     =   0.19955
 trial     =   0.62938
 opt step  =   0.17218  (harmonic =   0.16835) maximal distance =0.01016054
 next E    =   -14.663377   (d E  =  -0.01114)


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


    WAVPRE:  cpu time    0.0198: real time    0.0198
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0028: real time    0.0028
     LOOP+:  cpu time    2.6301: real time    2.6327


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


    POTLOK:  cpu time    0.1099: real time    0.1099
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1807: real time    0.1807
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0229: real time    0.0229
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3173: real time    0.3173

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.8813272E-01  (-0.4708675E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1995669 magnetization 

 Broyden mixing:
  rms(total) = 0.63121E-01    rms(broyden)= 0.63106E-01
  rms(prec ) = 0.66678E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.78045010
  -Hartree energ DENC   =     -1727.30647493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.01726216
  PAW double counting   =       881.03651619     -882.43810827
  entropy T*S    EENTRO =        -0.00035384
  eigenvalues    EBANDS =      -100.43080736
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.52030797 eV

  energy without entropy =      -14.51995413  energy(sigma->0) =      -14.52013105


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1089: real time    0.1089
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2220: real time    0.2220
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0228: real time    0.0228
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3577: real time    0.3578

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4535950E-02  (-0.4722235E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2002884 magnetization 

 Broyden mixing:
  rms(total) = 0.34724E-01    rms(broyden)= 0.34723E-01
  rms(prec ) = 0.36641E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9730
  1.9730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.78045010
  -Hartree energ DENC   =     -1727.15515635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00886003
  PAW double counting   =       875.13849678     -876.53671445
  entropy T*S    EENTRO =        -0.00021123
  eigenvalues    EBANDS =      -100.57270488
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.51577202 eV

  energy without entropy =      -14.51556079  energy(sigma->0) =      -14.51566641


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




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


    POTLOK:  cpu time    0.1100: real time    0.1100
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2057: real time    0.2057
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0233
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3431: real time    0.3431

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.2864747E-02  (-0.1086871E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2005854 magnetization 

 Broyden mixing:
  rms(total) = 0.39569E-02    rms(broyden)= 0.39554E-02
  rms(prec ) = 0.41258E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5491
  1.0711  2.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.78045010
  -Hartree energ DENC   =     -1727.06544900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00314022
  PAW double counting   =       871.92155957     -873.31838182
  entropy T*S    EENTRO =        -0.00010251
  eigenvalues    EBANDS =      -100.65533182
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.51290727 eV

  energy without entropy =      -14.51280477  energy(sigma->0) =      -14.51285602


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




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


    POTLOK:  cpu time    0.1188: real time    0.1198
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2533: real time    0.2545
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0188: real time    0.0188
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3945: real time    0.3966

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.7676330E-04  (-0.8352861E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2005764 magnetization 

 Broyden mixing:
  rms(total) = 0.26205E-02    rms(broyden)= 0.26203E-02
  rms(prec ) = 0.26904E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5946
  2.1607  1.3116  1.3116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.78045010
  -Hartree energ DENC   =     -1727.04996819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00262411
  PAW double counting   =       872.05565183     -873.45249363
  entropy T*S    EENTRO =        -0.00010494
  eigenvalues    EBANDS =      -100.67035131
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.51298404 eV

  energy without entropy =      -14.51287910  energy(sigma->0) =      -14.51293157


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




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


    POTLOK:  cpu time    0.0907: real time    0.0907
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1630: real time    0.1631
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0167: real time    0.0167
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2735: real time    0.2736

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3243089E-06  (-0.1224718E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2005726 magnetization 

 Broyden mixing:
  rms(total) = 0.82733E-03    rms(broyden)= 0.82732E-03
  rms(prec ) = 0.85880E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6414
  2.4727  1.8727  1.1101  1.1101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.78045010
  -Hartree energ DENC   =     -1727.02932874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00209077
  PAW double counting   =       872.16413316     -873.56092172
  entropy T*S    EENTRO =        -0.00010727
  eigenvalues    EBANDS =      -100.69050864
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.51298436 eV

  energy without entropy =      -14.51287709  energy(sigma->0) =      -14.51293073


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.0846
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1822: real time    0.1822
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0166: real time    0.0166
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2865: real time    0.2865

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.2173125E-05  (-0.3720729E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2005723 magnetization 

 Broyden mixing:
  rms(total) = 0.17660E-03    rms(broyden)= 0.17659E-03
  rms(prec ) = 0.20961E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7288
  2.5004  2.1501  1.7966  0.9760  1.2211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.78045010
  -Hartree energ DENC   =     -1727.01493960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00185955
  PAW double counting   =       872.28748573     -873.68426626
  entropy T*S    EENTRO =        -0.00010846
  eigenvalues    EBANDS =      -100.70467557
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.51298654 eV

  energy without entropy =      -14.51287808  energy(sigma->0) =      -14.51293231


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




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


    POTLOK:  cpu time    0.1130: real time    0.1131
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1569: real time    0.1570
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2899: real time    0.2900

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2453725E-05  (-0.4804649E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2005741 magnetization 

 Broyden mixing:
  rms(total) = 0.44140E-04    rms(broyden)= 0.44140E-04
  rms(prec ) = 0.85160E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6798
  2.5887  2.1617  1.5999  1.5999  1.0027  1.1258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.78045010
  -Hartree energ DENC   =     -1727.00273730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00176509
  PAW double counting   =       872.39584257     -873.79263650
  entropy T*S    EENTRO =        -0.00010828
  eigenvalues    EBANDS =      -100.71677265
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.51298899 eV

  energy without entropy =      -14.51288070  energy(sigma->0) =      -14.51293485


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.0852
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1771: real time    0.1771
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2833: real time    0.2833

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1118453E-05  (-0.6371922E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2005743 magnetization 

 Broyden mixing:
  rms(total) = 0.29329E-04    rms(broyden)= 0.29329E-04
  rms(prec ) = 0.64333E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8632
  3.3965  2.5076  2.0963  1.5793  0.9938  1.1029  1.3663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.78045010
  -Hartree energ DENC   =     -1726.99613653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00169620
  PAW double counting   =       872.41358018     -873.81037561
  entropy T*S    EENTRO =        -0.00010846
  eigenvalues    EBANDS =      -100.72330397
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.51299011 eV

  energy without entropy =      -14.51288164  energy(sigma->0) =      -14.51293588


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.0901
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1514: real time    0.1514
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2620: real time    0.2621

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.2082772E-05  (-0.2964701E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2005759 magnetization 

 Broyden mixing:
  rms(total) = 0.32318E-04    rms(broyden)= 0.32317E-04
  rms(prec ) = 0.39578E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8787
  3.6534  2.6337  2.0786  1.7439  1.7439  0.9865  1.0058  1.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.78045010
  -Hartree energ DENC   =     -1726.97964416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00154948
  PAW double counting   =       872.43867956     -873.83548211
  entropy T*S    EENTRO =        -0.00010862
  eigenvalues    EBANDS =      -100.73964442
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.51299219 eV

  energy without entropy =      -14.51288357  energy(sigma->0) =      -14.51293788


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.0870
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1661: real time    0.1661
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2539: real time    0.2539

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.3849594E-06  (-0.2247899E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2005759 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.52063246
  Ewald energy   TEWEN  =      1488.78045010
  -Hartree energ DENC   =     -1726.97582591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.00153296
  PAW double counting   =       872.42694071     -873.82374628
  entropy T*S    EENTRO =        -0.00010867
  eigenvalues    EBANDS =      -100.74344347
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.51299258 eV

  energy without entropy =      -14.51288391  energy(sigma->0) =      -14.51293824


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.2428       2 -59.2428
 
 
 
 E-fermi :  -1.8641     XC(G=0):  -2.2598     alpha+bet : -2.1477

 Fermi energy:        -1.8641014679

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.3668      2.00000
      2     -12.6771      2.00000
      3     -11.3830      2.00000
      4       0.2145      0.00000
      5       0.9857      0.00000
      6       1.9472      0.00000
      7       2.2713      0.00000
      8       3.2127      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.4648      2.00000
      2     -14.4699      2.00000
      3      -7.7904      2.00000
      4      -7.1336      2.00000
      5       1.5324      0.00000
      6       2.2624      0.00000
      7       5.0739      0.00000
      8       6.0792      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.1863      2.00000
      2     -14.1074      2.00000
      3     -13.3721      2.00000
      4      -3.7458      2.00000
      5      -0.9855      0.00000
      6       0.5070      0.00000
      7       9.7061      0.00000
      8      11.1186      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -22.8231      2.00000
      2     -10.9453      2.00000
      3      -9.6342      2.00000
      4      -6.4904      2.00000
      5       1.7693      0.00000
      6       3.1132      0.00000
      7       3.9943      0.00000
      8       4.3643      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.0425      2.00000
      2     -12.9189      2.00000
      3      -8.6147      2.00000
      4      -8.5780      2.00000
      5       3.0309      0.00000
      6       4.0918      0.00000
      7       5.1502      0.00000
      8       5.5320      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -22.2429      2.00000
      2     -17.5877      2.00000
      3      -8.5210      2.00000
      4      -2.0847      1.99819
      5      -1.6435      0.00181
      6       4.0894      0.00000
      7       5.2204      0.00000
      8       5.5455      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.5454      2.00000
      2     -17.3379      2.00000
      3      -8.7187      2.00000
      4      -5.1075      2.00000
      5      -2.6792      2.00000
      6       6.7344      0.00000
      7       9.2508      0.00000
      8       9.3948      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.4406      2.00000
      2     -16.0440      2.00000
      3     -11.0606      2.00000
      4      -4.8597      2.00000
      5       0.6873      0.00000
      6       3.3744      0.00000
      7       7.6657      0.00000
      8      10.2231      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
 10.288  13.682  -0.002  -0.000  -0.002   0.006   0.000   0.008
 13.682  18.196  -0.003  -0.000  -0.003   0.007   0.000   0.011
 -0.002  -0.003  -4.409  -0.000  -0.001   8.624   0.000   0.000
 -0.000  -0.000  -0.000  -4.377   0.000   0.000   8.565  -0.000
 -0.002  -0.003  -0.001   0.000  -4.412   0.000  -0.000   8.625
  0.006   0.007   8.624   0.000   0.000 -19.007  -0.000   0.000
  0.000   0.000   0.000   8.565  -0.000  -0.000 -18.896   0.000
  0.008   0.011   0.000  -0.000   8.625   0.000   0.000 -19.003
 total augmentation occupancy for first ion, spin component:           1
  8.389  -3.841   0.200   0.000  -0.247   0.023   0.000  -0.051
 -3.841   1.857  -0.089  -0.000   0.171  -0.009   0.000   0.031
  0.200  -0.089   1.482   0.000   0.131   0.145   0.000   0.026
  0.000   0.000   0.000   1.509   0.000   0.000   0.069   0.000
 -0.247   0.171   0.131   0.000   1.908   0.025   0.000   0.195
  0.023  -0.009   0.145   0.000   0.025   0.016   0.000   0.003
  0.000   0.000   0.000   0.069   0.000   0.000   0.005   0.000
 -0.051   0.031   0.026   0.000   0.195   0.003   0.000   0.022


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


    CHARGE:  cpu time    0.0172: real time    0.0172
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.0066: real time    0.0066
    STRESS:  cpu time    0.1097: real time    0.1098
    FORCOR:  cpu time    0.1052: real time    0.1052
    FORHAR:  cpu time    0.0499: real time    0.0508
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.15106

 E6    (eV) :    -0.1038
 E8    (eV) :    -0.0473
 % E8        : 31.31
    FORVDW:  cpu time    0.0070: real time    0.0075

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.52063     3.52063     3.52063
  Ewald    1798.25954  1758.59043 -2068.06956    18.62360    -0.00000     0.00000
  Hartree  1722.04615  1717.97930 -1713.05426     1.77386    -0.00000    -0.00000
  E(xc)     -29.95910   -30.07129   -31.25287     0.11301     0.00000    -0.00000
  Local   -3596.52491 -3557.37751  3665.09778   -19.61255     0.00000    -0.00000
  n-local    -6.29908    -6.14089   -10.53456     1.34442     0.00000     0.00000
  augment    -0.89817    -0.85568    -0.63640    -0.00945     0.00000     0.00000
  Kinetic   116.49185   118.70047   154.89010   -10.71652    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15891    -0.15811    -0.00039     0.00090    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.47800     4.18735    -0.03951    -8.48273     0.00000     0.00000
  in kB     111.20444    71.88196    -0.67831  -145.61860     0.00000     0.00000
  external pressure =       60.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       93.33
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.363055170  0.000000000     0.457640226 -0.354053068  0.000000000
     1.652220000  2.135618646  0.000000000    -0.077798838  0.528437415  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.492582006  2.700129243 20.000000000     0.578608807  0.534133655  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.223E+02 0.826E+01 0.188E-07   0.250E+02 -.643E+01 -.587E-20   -.264E+01 -.181E+01 0.000E+00   -.126E-03 -.929E-04 0.620E-13
   0.223E+02 -.826E+01 -.188E-07   -.250E+02 0.643E+01 0.684E-20   0.264E+01 0.181E+01 -.237E-29   0.126E-03 0.929E-04 0.615E-13
 -----------------------------------------------------------------------------------------------
   0.856E-13 0.188E-12 0.518E-11   -.711E-14 -.533E-14 0.972E-21   0.444E-15 -.222E-15 -.237E-29   -.130E-14 0.595E-15 0.123E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.47806      0.88293     10.00000         0.013865      0.018813      0.000000
      2.64016      1.61575     10.00000        -0.013865     -0.018813      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.66404912 eV

  energy  without entropy=      -14.66394046  energy(sigma->0) =      -14.66399479
 
 d Force = 0.8016412E-01[-0.129E-02, 0.162E+00]  d Energy = 0.8088610E-01-0.722E-03
 d Force = 0.1556914E+00[-0.144E+00, 0.455E+00]  d Ewald  = 0.1582986E+00-0.261E-02


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


    POTLOK:  cpu time    0.1261: real time    0.1263


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    3.4926: real time    3.4969
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    61901. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1719. kBytes
   fftplans  :      10664. kBytes
   grid      :      17886. kBytes
   one-center:          6. kBytes
   wavefun   :       1626. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       50.022
                            User time (sec):       48.420
                          System time (sec):        1.602
                         Elapsed time (sec):       50.388
  
                   Maximum memory used (kb):      167720.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       620375
                          Major page faults:            2
                 Voluntary context switches:          573
