 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.06.16  02:24:30
 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 1.21   2 1.56   2 1.70
   2  0.667  0.667  0.500-   1 1.21   1 1.56   1 1.70
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     2.2164980335
 B/A-ratio  =     9.0232428351
 C/A-ratio  =     1.1306130528
 COS(beta)  =    -0.1782581556
  
  Lattice vectors:
  
 A1 = (   0.7769329595,  -2.0758705906,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  20.0000000000)
 A3 = (  -2.4660000000,  -0.4459686770,   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 :     109.3117

  direct lattice vectors                    reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  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)
     0.115350847 -0.077259212  0.000000000     0.250000000  0.000000000  0.000000000
    -0.020398947  0.112796716  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.138833727  0.114626420  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
  0.047476  0.017769  0.000000      2.000000
  0.162827 -0.059490  0.000000      2.000000
 -0.183226  0.172287  0.000000      2.000000
 -0.067875  0.095028  0.000000      2.000000
  0.027077  0.130565  0.000000      2.000000
  0.142428  0.053306  0.000000      2.000000
 -0.203625  0.285084  0.000000      2.000000
 -0.088274  0.207825  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=   8490
   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  13.27, 13.15, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.54, 26.29, 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.   5.01  6.06 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=  -0.144E-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.               =      54.66       368.84
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.684777  1.294041  6.380041  0.468920
  Thomas-Fermi vector in A             =   1.764528
 
 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 :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.04747595  0.01776875  0.00000000       0.125
   0.16282680 -0.05949046  0.00000000       0.125
  -0.18322574  0.17228718  0.00000000       0.125
  -0.06787490  0.09502796  0.00000000       0.125
   0.02707700  0.13056547  0.00000000       0.125
   0.14242785  0.05330626  0.00000000       0.125
  -0.20362469  0.28508389  0.00000000       0.125
  -0.08827384  0.20782468  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):
   1.38502235  0.98926931 10.00000000
   2.77004469  1.97853863 10.00000000
 


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


 k-point   1 :   0.1250 0.1250 0.0000  plane waves:    3654
 k-point   2 :   0.3750 0.1250 0.0000  plane waves:    3664
 k-point   3 :  -0.3750 0.1250 0.0000  plane waves:    3626
 k-point   4 :  -0.1250 0.1250 0.0000  plane waves:    3622
 k-point   5 :   0.1250 0.3750 0.0000  plane waves:    3659
 k-point   6 :   0.3750 0.3750 0.0000  plane waves:    3687
 k-point   7 :  -0.3750 0.3750 0.0000  plane waves:    3673
 k-point   8 :  -0.1250 0.3750 0.0000  plane waves:    3624

 maximum and minimum number of plane-waves per node :      3687     3622

 maximum number of plane-waves:      3687
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   39
   IXMIN=   -5   IYMIN=   -6   IZMIN=  -39


 serial   3D FFT for wavefunctions

 total amount of memory used by VASP MPI-rank0    62458. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2006. kBytes
   fftplans  :      10664. kBytes
   grid      :      17886. kBytes
   one-center:          6. kBytes
   wavefun   :       1896. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY = 13   NGZ = 79
  (NGX  = 40   NGY  = 48   NGZ  =320)
  gives a total of   9243 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         4012 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.371
 Maximum number of real-space cells 6x 5x 1
 Maximum number of reciprocal cells 2x 2x10

    FEWALD:  cpu time    0.0009: real time    0.0009


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


    POTLOK:  cpu time    0.0887: real time    0.0887
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1390: real time    0.1392
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2285: real time    0.2287

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.7013419E+02  (-0.3416369E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1454.78476045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.16306516
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00878610
  eigenvalues    EBANDS =       -40.72606773
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        70.13418868 eV

  energy without entropy =       70.14297479  energy(sigma->0) =       70.13858174


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




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


     EDDAV:  cpu time    0.2073: real time    0.2074
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2073: real time    0.2075

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.8194821E+02  (-0.7007301E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1454.78476045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.16306516
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.68305986
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.81401734 eV

  energy without entropy =      -11.81401734  energy(sigma->0) =      -11.81401734


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




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


     EDDAV:  cpu time    0.1998: real time    0.1999
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1999: real time    0.2000

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.5002792E+01  (-0.5002792E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1454.78476045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.16306516
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.68585165
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.81680914 eV

  energy without entropy =      -16.81680914  energy(sigma->0) =      -16.81680914


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




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


     EDDAV:  cpu time    0.2080: real time    0.2080
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2081: real time    0.2081

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.2605441E-01  (-0.2605441E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1454.78476045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.16306516
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.71190606
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.84286355 eV

  energy without entropy =      -16.84286355  energy(sigma->0) =      -16.84286355


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




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


     EDDAV:  cpu time    0.2517: real time    0.2517
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0227: real time    0.0227
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.2783: real time    0.2783

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2828596E-04  (-0.2828597E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2159085 magnetization 

 Broyden mixing:
  rms(total) = 0.76082E+00    rms(broyden)= 0.76078E+00
  rms(prec ) = 0.81529E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1454.78476045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.16306516
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.71193435
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.84289183 eV

  energy without entropy =      -16.84289183  energy(sigma->0) =      -16.84289183


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




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


    POTLOK:  cpu time    0.1086: real time    0.1086
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2429: real time    0.2429
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0227: real time    0.0227
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3784: real time    0.3784

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1490597E+01  (-0.1771813E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2031418 magnetization 

 Broyden mixing:
  rms(total) = 0.41230E+00    rms(broyden)= 0.41230E+00
  rms(prec ) = 0.43753E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0198
  2.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1467.03316218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.70799445
  PAW double counting   =       397.33108807     -398.64534761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -114.34241685
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.35229470 eV

  energy without entropy =      -15.35229470  energy(sigma->0) =      -15.35229470


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




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


    POTLOK:  cpu time    0.1112: real time    0.1112
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2616: real time    0.2618
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0233
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.4005: real time    0.4007

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.4562615E+00  (-0.1773914E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1901343 magnetization 

 Broyden mixing:
  rms(total) = 0.11599E+00    rms(broyden)= 0.11597E+00
  rms(prec ) = 0.11962E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3373
  2.0065  2.6680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1481.55604685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.34619498
  PAW double counting   =       711.47858049     -712.93335841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.86095284
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.89603321 eV

  energy without entropy =      -14.89603321  energy(sigma->0) =      -14.89603321


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




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


    POTLOK:  cpu time    0.1092: real time    0.1092
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2972: real time    0.2973
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0306: real time    0.0306
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.4412: real time    0.4413

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.9685857E-02  (-0.4505123E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1904811 magnetization 

 Broyden mixing:
  rms(total) = 0.18353E-01    rms(broyden)= 0.18350E-01
  rms(prec ) = 0.23747E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8490
  1.2864  2.5006  1.7600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1484.21521336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.36858153
  PAW double counting   =       848.39748922     -849.79936776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.26738640
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88634735 eV

  energy without entropy =      -14.88634735  energy(sigma->0) =      -14.88634735


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




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


    POTLOK:  cpu time    0.1078: real time    0.1079
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1911: real time    0.1911
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0171: real time    0.0171
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.3192: real time    0.3193

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.1161094E-02  (-0.3565905E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1900578 magnetization 

 Broyden mixing:
  rms(total) = 0.88959E-02    rms(broyden)= 0.88949E-02
  rms(prec ) = 0.15250E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0577
  2.6745  2.6745  1.1283  1.7533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1485.11310543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.39259512
  PAW double counting   =       839.49528453     -840.90536577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -96.38414413
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88518626 eV

  energy without entropy =      -14.88518626  energy(sigma->0) =      -14.88518626


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




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


    POTLOK:  cpu time    0.0952: real time    0.0953
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2074: real time    0.2075
       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    0.3221: real time    0.3224

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.1265386E-02  (-0.1047591E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1899772 magnetization 

 Broyden mixing:
  rms(total) = 0.49626E-02    rms(broyden)= 0.49623E-02
  rms(prec ) = 0.84381E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9341
  3.1320  2.4387  1.7733  1.0448  1.2817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1487.09410299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.40903383
  PAW double counting   =       827.26918853     -828.67426851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.42332116
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88392087 eV

  energy without entropy =      -14.88392087  energy(sigma->0) =      -14.88392087


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




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


    POTLOK:  cpu time    0.0871: real time    0.0871
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2030: real time    0.2032
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0163: real time    0.0163
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3095: real time    0.3097

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.1396258E-03  (-0.3549926E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1898386 magnetization 

 Broyden mixing:
  rms(total) = 0.35170E-02    rms(broyden)= 0.35168E-02
  rms(prec ) = 0.58303E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3905
  4.8651  2.9501  2.6424  1.8269  1.0749  0.9839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1488.05306166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.42110462
  PAW double counting   =       833.48981988     -834.89419373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.47699978
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88378124 eV

  energy without entropy =      -14.88378124  energy(sigma->0) =      -14.88378124


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




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


    POTLOK:  cpu time    0.0866: real time    0.0866
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1607: real time    0.1607
       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    0.2674: real time    0.2674

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6209410E-03  (-0.4406494E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1897067 magnetization 

 Broyden mixing:
  rms(total) = 0.18821E-02    rms(broyden)= 0.18819E-02
  rms(prec ) = 0.23367E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2878
  5.8537  2.5013  2.5013  1.7367  1.4318  0.9951  0.9951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1489.46733911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.42835192
  PAW double counting   =       831.81122038     -833.21749892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.06868588
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88440219 eV

  energy without entropy =      -14.88440219  energy(sigma->0) =      -14.88440219


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




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


    POTLOK:  cpu time    0.0959: real time    0.0960
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1742: real time    0.1742
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0168: real time    0.0168
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2903: real time    0.2904

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1222644E-03  (-0.9998064E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1896949 magnetization 

 Broyden mixing:
  rms(total) = 0.11279E-02    rms(broyden)= 0.11279E-02
  rms(prec ) = 0.16416E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6191
  7.3341  3.7954  2.5992  2.2624  1.7991  1.1378  1.0123  1.0123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1489.56474320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.42927796
  PAW double counting   =       831.22186858     -832.62764080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.97283641
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88452445 eV

  energy without entropy =      -14.88452445  energy(sigma->0) =      -14.88452445


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




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


    POTLOK:  cpu time    0.0854: real time    0.0854
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1647: real time    0.1647
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0167: real time    0.0167
    MIXING:  cpu time    0.0025: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2700: real time    0.2700

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.7157138E-03  (-0.1150079E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1897115 magnetization 

 Broyden mixing:
  rms(total) = 0.74591E-03    rms(broyden)= 0.74591E-03
  rms(prec ) = 0.81643E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4552
  7.4841  3.8515  2.4762  2.2154  1.7086  1.5349  1.0112  1.0112  0.8035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1489.72032872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.42684864
  PAW double counting   =       832.78761490     -834.19278210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.81614231
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88524016 eV

  energy without entropy =      -14.88524016  energy(sigma->0) =      -14.88524016


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




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


    POTLOK:  cpu time    0.0879: real time    0.0879
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2326: real time    0.2328
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3413: real time    0.3415

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.7785981E-04  (-0.5204866E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1897132 magnetization 

 Broyden mixing:
  rms(total) = 0.27163E-03    rms(broyden)= 0.27163E-03
  rms(prec ) = 0.35924E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6705
  8.3625  4.7776  3.0326  2.4815  2.1151  1.8015  1.1458  1.0351  1.0351  0.9180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1489.70897918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.42649020
  PAW double counting   =       832.06963269     -833.47498649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.82702467
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88531802 eV

  energy without entropy =      -14.88531802  energy(sigma->0) =      -14.88531802


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




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


    POTLOK:  cpu time    0.0942: real time    0.0942
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1991: real time    0.1991
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0203: real time    0.0203
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3183: real time    0.3184

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5848985E-04  (-0.6940526E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1897083 magnetization 

 Broyden mixing:
  rms(total) = 0.16243E-03    rms(broyden)= 0.16243E-03
  rms(prec ) = 0.19705E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6880
  8.3365  5.1363  2.9195  2.9195  2.4154  1.9013  1.8753  1.0351  1.0351  0.9971
  0.9971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1489.75117354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.42695701
  PAW double counting   =       831.91385652     -833.31920072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.78536521
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88537651 eV

  energy without entropy =      -14.88537651  energy(sigma->0) =      -14.88537651


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




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


    POTLOK:  cpu time    0.1052: real time    0.1052
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2524: real time    0.2524
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0219: real time    0.0219
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3843: real time    0.3843

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1080371E-04  (-0.5569282E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1897064 magnetization 

 Broyden mixing:
  rms(total) = 0.12861E-03    rms(broyden)= 0.12861E-03
  rms(prec ) = 0.14311E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6164
  8.4462  5.3104  3.4237  2.7906  2.5011  2.1156  1.8123  1.0805  1.0805  0.9878
  0.9240  0.9240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1489.76327740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.42688454
  PAW double counting   =       831.89403816     -833.29947126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.77311078
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88538732 eV

  energy without entropy =      -14.88538732  energy(sigma->0) =      -14.88538732


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




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


    POTLOK:  cpu time    0.1117: real time    0.1117
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2045: real time    0.2046
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0230: real time    0.0230
    MIXING:  cpu time    0.0040: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3443: real time    0.3443

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.2029587E-05  (-0.1005737E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1897075 magnetization 

 Broyden mixing:
  rms(total) = 0.53377E-04    rms(broyden)= 0.53377E-04
  rms(prec ) = 0.68980E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7239
  8.4564  5.6550  4.2811  3.0100  2.6417  2.4150  2.0962  1.8170  1.0483  1.0483
  0.9631  0.9896  0.9896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1489.76839756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.42685219
  PAW double counting   =       832.00125829     -833.40663187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.76801982
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88538935 eV

  energy without entropy =      -14.88538935  energy(sigma->0) =      -14.88538935


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




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


    POTLOK:  cpu time    0.1156: real time    0.1156
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2332: real time    0.2333
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0230: real time    0.0230
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3769: real time    0.3771

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3140198E-05  (-0.3203447E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1897074 magnetization 

 Broyden mixing:
  rms(total) = 0.43908E-04    rms(broyden)= 0.43908E-04
  rms(prec ) = 0.45880E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7407
  8.4790  6.0476  4.5501  3.1680  2.4883  2.4165  2.4165  1.9529  1.8166  0.9897
  0.9897  0.9788  1.0382  1.0382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1489.77937854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.42689645
  PAW double counting   =       832.03015648     -833.43550050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.75711580
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88539249 eV

  energy without entropy =      -14.88539249  energy(sigma->0) =      -14.88539249


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




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


    POTLOK:  cpu time    0.1107: real time    0.1107
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2541: real time    0.2541
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3659: real time    0.3659

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.9928546E-06  (-0.5148815E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1897074 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1243.32301128
  -Hartree energ DENC   =     -1489.78018160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.42689392
  PAW double counting   =       831.99340194     -833.39876077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.75629641
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88539348 eV

  energy without entropy =      -14.88539348  energy(sigma->0) =      -14.88539348


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.2659       2 -58.2659
 
 
 
 E-fermi :  -2.9230     XC(G=0):  -2.1549     alpha+bet : -1.8337

 Fermi energy:        -2.9229554428

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.8303      2.00000
      2      -9.8718      2.00000
      3      -8.6518      2.00000
      4      -4.2722      2.00000
      5       0.8753      0.00000
      6       1.6318      0.00000
      7       1.8850      0.00000
      8       2.0526      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.3009      2.00000
      2     -11.8276      2.00000
      3      -8.4821      2.00000
      4      -6.7074      2.00000
      5       0.0384      0.00000
      6       1.4642      0.00000
      7       4.9651      0.00000
      8       5.7892      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.6921      2.00000
      2     -13.2951      2.00000
      3     -10.6924      2.00000
      4      -3.4666      2.00000
      5      -2.2339      0.00000
      6      -0.5026      0.00000
      7       9.3886      0.00000
      8       9.7285      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.6855      2.00000
      2      -9.2017      2.00000
      3      -8.4731      2.00000
      4      -7.0907      2.00000
      5       0.2906      0.00000
      6       2.5772      0.00000
      7       3.1813      0.00000
      8       3.6324      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.2670      2.00000
      2     -10.5432      2.00000
      3      -8.3418      2.00000
      4      -8.0559      2.00000
      5       2.8137      0.00000
      6       3.5574      0.00000
      7       3.8927      0.00000
      8       4.0326      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.0516      2.00000
      2     -13.8764      2.00000
      3      -7.8065      2.00000
      4      -4.9035      2.00000
      5       0.2377      0.00000
      6       3.8512      0.00000
      7       4.7870      0.00000
      8       5.0405      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.4727      2.00000
      2     -13.4874      2.00000
      3      -9.4061      2.00000
      4      -5.8932      2.00000
      5       0.1873      0.00000
      6       3.2158      0.00000
      7       7.1146      0.00000
      8       7.3272      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.5252      2.00000
      2     -14.8824      2.00000
      3      -7.6872      2.00000
      4      -5.2840      2.00000
      5      -0.2047      0.00000
      6       2.6550      0.00000
      7       7.9888      0.00000
      8       8.9330      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
 10.230  13.605   0.000   0.000  -0.000  -0.003  -0.000   0.007
 13.605  18.091   0.000   0.000  -0.000  -0.004  -0.000   0.010
  0.000   0.000  -4.347  -0.000   0.004   8.501   0.000  -0.004
  0.000   0.000  -0.000  -4.338   0.000   0.000   8.488  -0.000
 -0.000  -0.000   0.004   0.000  -4.357  -0.004  -0.000   8.517
 -0.003  -0.004   8.501   0.000  -0.004 -18.762  -0.000  -0.001
 -0.000  -0.000   0.000   8.488  -0.000  -0.000 -18.742   0.000
  0.007   0.010  -0.004  -0.000   8.517  -0.001   0.000 -18.784
 total augmentation occupancy for first ion, spin component:           1
  7.899  -3.497   0.352   0.000  -1.115   0.048   0.000  -0.164
 -3.497   1.650  -0.177   0.000   0.607  -0.023   0.000   0.084
  0.352  -0.177   1.622   0.000  -0.335   0.138   0.000  -0.018
  0.000   0.000   0.000   1.259  -0.000   0.000   0.074   0.000
 -1.115   0.607  -0.335  -0.000   1.886  -0.019   0.000   0.166
  0.048  -0.023   0.138   0.000  -0.019   0.014  -0.000  -0.002
  0.000   0.000   0.000   0.074   0.000  -0.000   0.005  -0.000
 -0.164   0.084  -0.018   0.000   0.166  -0.002  -0.000   0.017


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


    CHARGE:  cpu time    0.0225: real time    0.0225
    FORLOC:  cpu time    0.0042: real time    0.0042
    FORNL :  cpu time    0.0122: real time    0.0122
    STRESS:  cpu time    0.1463: real time    0.1464
    FORCOR:  cpu time    0.0958: real time    0.0958
    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        
 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)   -0.15967

 E6    (eV) :    -0.1095
 E8    (eV) :    -0.0502
 % E8        : 31.42
    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     3.00596     3.00596     3.00596
  Ewald    1514.31672  1494.75143 -1765.74520   -27.12066    -0.00000    -0.00000
  Hartree  1473.21430  1476.52947 -1459.96324    -4.02992    -0.00000    -0.00000
  E(xc)     -29.61758   -29.60234   -30.74160     0.05312     0.00000    -0.00000
  Local   -3066.03598 -3058.63687  3122.22176    24.95060    -0.00000     0.00000
  n-local    -6.98689    -6.25800    -6.50066     2.32040     0.00000     0.00000
  augment    -0.85189    -0.76045    -0.69042     0.05352    -0.00000     0.00000
  Kinetic   120.58123   123.08002   138.37586   -13.31064    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.11606     0.29643    -0.00040    -0.09484    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.74193     2.40563    -0.03793   -17.17843     0.00000     0.00000
  in kB     113.47314    35.25923    -0.55600  -251.78354     0.00000     0.00000
  external pressure =       49.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.762E+02 0.186E+02 0.411E-08   0.806E+02 -.211E+02 0.528E-20   0.159E+01 -.166E+01 -.207E-24   -.305E-04 0.245E-04 0.430E-13
   0.762E+02 -.186E+02 -.411E-08   -.806E+02 0.211E+02 -.484E-20   -.159E+01 0.166E+01 0.103E-24   0.305E-04 -.245E-04 0.454E-13
 -----------------------------------------------------------------------------------------------
   0.366E-14 -.334E-14 -.485E-11   0.000E+00 0.711E-14 0.436E-21   -.222E-15 0.222E-15 -.103E-24   -.430E-15 -.110E-14 0.884E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38502      0.98927     10.00000         5.889145     -4.125298      0.000000
      2.77004      1.97854     10.00000        -5.889145      4.125298     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -15.04506095 eV

  energy  without entropy=      -15.04506095  energy(sigma->0) =      -15.04506095
 


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


    POTLOK:  cpu time    0.0934: real time    0.0935


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




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


    WAVPRE:  cpu time    0.0166: real time    0.0166
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0024: real time    0.0024
     LOOP+:  cpu time    6.6777: real time    6.6795


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


    POTLOK:  cpu time    0.0921: real time    0.0921
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1443: real time    0.1443
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2576: real time    0.2576

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1324125E+01  (-0.5756083E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.0805595 magnetization 

 Broyden mixing:
  rms(total) = 0.70359E+00    rms(broyden)= 0.70356E+00
  rms(prec ) = 0.75702E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1225.68106146
  -Hartree energ DENC   =     -1477.41655665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.59216255
  PAW double counting   =       831.98314081     -833.38850567
  entropy T*S    EENTRO =        -0.00312444
  eigenvalues    EBANDS =       -84.31598340
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.56126718 eV

  energy without entropy =      -13.55814274  energy(sigma->0) =      -13.55970496


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




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


    POTLOK:  cpu time    0.0825: real time    0.0825
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1768: real time    0.1768
       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    0.2805: real time    0.2805

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2895623E-01  (-0.1285763E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.0991757 magnetization 

 Broyden mixing:
  rms(total) = 0.33870E+00    rms(broyden)= 0.33867E+00
  rms(prec ) = 0.35703E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2802
  1.2802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1225.68106146
  -Hartree energ DENC   =     -1471.07266373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.33938456
  PAW double counting   =       745.63137934     -746.88395988
  entropy T*S    EENTRO =        -0.00000046
  eigenvalues    EBANDS =       -90.53405040
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.53231095 eV

  energy without entropy =      -13.53231049  energy(sigma->0) =      -13.53231072


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




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


    POTLOK:  cpu time    0.0846: real time    0.0846
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2048: real time    0.2049
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.3100: real time    0.3101

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.1902388E+00  (-0.5425194E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1022408 magnetization 

 Broyden mixing:
  rms(total) = 0.15327E+00    rms(broyden)= 0.15327E+00
  rms(prec ) = 0.15940E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6065
  1.0331  2.1800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1225.68106146
  -Hartree energ DENC   =     -1471.65329905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.39666112
  PAW double counting   =       633.05413441     -634.30178134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -89.82538689
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.34207213 eV

  energy without entropy =      -13.34207213  energy(sigma->0) =      -13.34207213


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




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


    POTLOK:  cpu time    0.0839: real time    0.0839
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1912: real time    0.1912
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2963: real time    0.2963

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1692611E-01  (-0.1201884E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1015921 magnetization 

 Broyden mixing:
  rms(total) = 0.34297E-01    rms(broyden)= 0.34295E-01
  rms(prec ) = 0.35721E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6164
  1.0248  2.1034  1.7209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1225.68106146
  -Hartree energ DENC   =     -1471.88330156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.44565451
  PAW double counting   =       550.02368425     -551.26658616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -89.63219668
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.32514603 eV

  energy without entropy =      -13.32514603  energy(sigma->0) =      -13.32514603


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




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


    POTLOK:  cpu time    0.0845: real time    0.0846
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1837: real time    0.1837
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2888: real time    0.2889

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3776591E-03  (-0.9869248E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1016985 magnetization 

 Broyden mixing:
  rms(total) = 0.13042E-01    rms(broyden)= 0.13042E-01
  rms(prec ) = 0.13647E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6567
  0.9537  1.0408  1.9439  2.6882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1225.68106146
  -Hartree energ DENC   =     -1471.42997911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.43448356
  PAW double counting   =       544.94842787     -546.18438917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -90.08166645
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.32552369 eV

  energy without entropy =      -13.32552369  energy(sigma->0) =      -13.32552369


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




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


    POTLOK:  cpu time    0.0850: real time    0.0850
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1863: real time    0.1865
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0184: real time    0.0184
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2928: real time    0.2931

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2266673E-03  (-0.3386599E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1017621 magnetization 

 Broyden mixing:
  rms(total) = 0.22836E-02    rms(broyden)= 0.22836E-02
  rms(prec ) = 0.31148E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6253
  2.6332  0.9460  1.0299  1.7588  1.7588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1225.68106146
  -Hartree energ DENC   =     -1471.15842974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.43177719
  PAW double counting   =       540.49114704     -541.72462347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -90.35322099
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.32575035 eV

  energy without entropy =      -13.32575035  energy(sigma->0) =      -13.32575035


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




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


    POTLOK:  cpu time    0.0852: real time    0.0852
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2023: real time    0.2024
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0230: real time    0.0230
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3144: real time    0.3144

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3918727E-04  (-0.3998762E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1017722 magnetization 

 Broyden mixing:
  rms(total) = 0.11122E-02    rms(broyden)= 0.11122E-02
  rms(prec ) = 0.19848E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6546
  2.7102  2.3815  1.8726  1.0565  0.9532  0.9532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1225.68106146
  -Hartree energ DENC   =     -1471.02187881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.43051940
  PAW double counting   =       541.51821080     -542.75239567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -90.48784488
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.32578954 eV

  energy without entropy =      -13.32578954  energy(sigma->0) =      -13.32578954


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




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


    POTLOK:  cpu time    0.1020: real time    0.1020
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1862: real time    0.1862
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0240: real time    0.0240
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3164: real time    0.3164

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5386677E-04  (-0.2435298E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1017880 magnetization 

 Broyden mixing:
  rms(total) = 0.63254E-03    rms(broyden)= 0.63253E-03
  rms(prec ) = 0.12467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7843
  0.9608  0.9971  1.0528  2.7110  2.7110  2.1566  1.9007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1225.68106146
  -Hartree energ DENC   =     -1470.79854747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.42806633
  PAW double counting   =       542.34904140     -543.58355801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -90.70844528
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.32584341 eV

  energy without entropy =      -13.32584341  energy(sigma->0) =      -13.32584341


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




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


    POTLOK:  cpu time    0.1040: real time    0.1040
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2118: real time    0.2118
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0251: real time    0.0251
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3452: real time    0.3452

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.5133441E-04  (-0.3416198E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1018056 magnetization 

 Broyden mixing:
  rms(total) = 0.33886E-03    rms(broyden)= 0.33883E-03
  rms(prec ) = 0.52789E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0139
  5.0945  2.6633  2.2896  1.7987  0.9649  1.0011  1.0713  1.2278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1225.68106146
  -Hartree energ DENC   =     -1470.51976543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.42567274
  PAW double counting   =       542.45395292     -543.68858751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -90.98476708
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.32589474 eV

  energy without entropy =      -13.32589474  energy(sigma->0) =      -13.32589474


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




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


    POTLOK:  cpu time    0.1053: real time    0.1053
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2710: real time    0.2711
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0364: real time    0.0365
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.4184: real time    0.4186

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.6102189E-05  (-0.3975444E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1018147 magnetization 

 Broyden mixing:
  rms(total) = 0.18256E-03    rms(broyden)= 0.18253E-03
  rms(prec ) = 0.27960E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2524
  6.9735  2.7569  2.5805  2.0670  1.8312  0.9577  1.0145  1.0145  1.0759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1225.68106146
  -Hartree energ DENC   =     -1470.42769198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.42506618
  PAW double counting   =       542.39060032     -543.62527603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.07619895
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.32590084 eV

  energy without entropy =      -13.32590084  energy(sigma->0) =      -13.32590084


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




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


    POTLOK:  cpu time    0.1275: real time    0.1277
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2263: real time    0.2263
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0249: real time    0.0249
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3835: real time    0.3837

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.5969801E-05  (-0.5385684E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1018169 magnetization 

 Broyden mixing:
  rms(total) = 0.88258E-04    rms(broyden)= 0.88253E-04
  rms(prec ) = 0.13268E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2709
  7.2957  2.8731  2.6302  2.1804  1.8341  1.8341  0.9569  1.0079  1.0079  1.0890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1225.68106146
  -Hartree energ DENC   =     -1470.39734880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.42502417
  PAW double counting   =       542.26750256     -543.50212669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.10655767
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.32590681 eV

  energy without entropy =      -13.32590681  energy(sigma->0) =      -13.32590681


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




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


    POTLOK:  cpu time    0.1086: real time    0.1086
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2232: real time    0.2233
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0198: real time    0.0198
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3563: real time    0.3564

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3556532E-05  (-0.2331550E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1018166 magnetization 

 Broyden mixing:
  rms(total) = 0.31868E-04    rms(broyden)= 0.31867E-04
  rms(prec ) = 0.56187E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3667
  8.1269  3.9238  2.6776  2.4191  1.9177  1.7577  0.9574  1.0205  1.0205  1.0391
  1.1734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1225.68106146
  -Hartree energ DENC   =     -1470.38953219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.42509866
  PAW double counting   =       542.28981971     -543.52445626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.11443991
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.32591037 eV

  energy without entropy =      -13.32591037  energy(sigma->0) =      -13.32591037


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




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


    POTLOK:  cpu time    0.0946: real time    0.0948
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1741: real time    0.1742
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2696: real time    0.2699

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.5740720E-06  (-0.7513824E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1018166 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1225.68106146
  -Hartree energ DENC   =     -1470.38616142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.42514087
  PAW double counting   =       542.29458622     -543.52922744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.11784880
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.32591094 eV

  energy without entropy =      -13.32591094  energy(sigma->0) =      -13.32591094


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.5033       2 -59.5033
 
 
 
 E-fermi :  -3.3183     XC(G=0):  -2.1962     alpha+bet : -1.8337

 Fermi energy:        -3.3182593606

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -22.0755      2.00000
      2     -10.5840      2.00000
      3      -9.8913      2.00000
      4      -2.5773      0.00000
      5       0.8863      0.00000
      6       1.7160      0.00000
      7       2.1232      0.00000
      8       3.0330      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.9103      2.00000
      2     -13.7171      2.00000
      3      -6.6762      2.00000
      4      -5.3023      2.00000
      5      -3.7677      2.00000
      6       0.4131      0.00000
      7       4.9639      0.00000
      8       6.2510      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.3348      2.00000
      2     -13.6539      2.00000
      3     -11.2928      2.00000
      4      -5.3452      2.00000
      5      -4.1562      2.00000
      6       0.1511      0.00000
      7       7.9549      0.00000
      8       9.8121      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7876      2.00000
      2     -10.6851      2.00000
      3      -8.5515      2.00000
      4      -4.9889      2.00000
      5      -0.1714      0.00000
      6       2.5595      0.00000
      7       3.0681      0.00000
      8       3.3716      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.4282      2.00000
      2     -10.7817      2.00000
      3      -8.0855      2.00000
      4      -7.8786      2.00000
      5       1.1038      0.00000
      6       3.0006      0.00000
      7       3.9861      0.00000
      8       4.3792      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.8330      2.00000
      2     -15.5039      2.00000
      3      -7.1803      2.00000
      4      -2.0609      0.00000
      5      -1.5083      0.00000
      6       2.2736      0.00000
      7       3.8417      0.00000
      8       5.1983      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9423      2.00000
      2     -14.8106      2.00000
      3      -8.4878      2.00000
      4      -4.6958      2.00000
      5      -2.7435      0.00000
      6       0.9161      0.00000
      7       6.9499      0.00000
      8       8.1282      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -16.9352      2.00000
      2     -15.5915      2.00000
      3      -6.0015      2.00000
      4      -4.5949      2.00000
      5      -2.1946      0.00000
      6      -0.9819      0.00000
      7       5.1177      0.00000
      8       7.8491      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  13.676  -0.000  -0.000  -0.000   0.001   0.000   0.002
 13.676  18.189  -0.000  -0.000  -0.000   0.001   0.000   0.002
 -0.000  -0.000  -4.434   0.000  -0.002   8.684  -0.000   0.002
 -0.000  -0.000   0.000  -4.420  -0.000  -0.000   8.659   0.000
 -0.000  -0.000  -0.002  -0.000  -4.427   0.002   0.000   8.672
  0.001   0.001   8.684  -0.000   0.002 -19.150   0.000  -0.000
  0.000   0.000  -0.000   8.659   0.000   0.000 -19.105  -0.000
  0.002   0.002   0.002   0.000   8.672  -0.000  -0.000 -19.127
 total augmentation occupancy for first ion, spin component:           1
  5.688  -2.362  -0.301   0.000  -0.145  -0.042  -0.000  -0.019
 -2.362   1.271   0.193   0.000   0.068   0.020   0.000   0.009
 -0.301   0.193   1.323   0.000   0.219   0.118   0.000   0.033
  0.000   0.000   0.000   1.114   0.000   0.000   0.049   0.000
 -0.145   0.068   0.219   0.000   1.342   0.033   0.000   0.108
 -0.042   0.020   0.118   0.000   0.033   0.012   0.000   0.004
 -0.000   0.000   0.000   0.049   0.000   0.000   0.003  -0.000
 -0.019   0.009   0.033   0.000   0.108   0.004  -0.000   0.011


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


    CHARGE:  cpu time    0.0180: real time    0.0180
    FORLOC:  cpu time    0.0028: real time    0.0028
    FORNL :  cpu time    0.0077: real time    0.0077
    STRESS:  cpu time    0.0890: real time    0.0890
    FORCOR:  cpu time    0.0861: real time    0.0861
    FORHAR:  cpu time    0.0202: real time    0.0202
    MIXING:  cpu time    0.0027: real time    0.0027
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.12835

 E6    (eV) :    -0.0882
 E8    (eV) :    -0.0402
 % E8        : 31.29
    FORVDW:  cpu time    0.0030: real time    0.0030

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.00596     3.00596     3.00596
  Ewald    1488.43102  1502.99515 -1765.74520    31.22882     0.00000     0.00000
  Hartree  1464.51665  1465.80514 -1459.94305     3.49318    -0.00000    -0.00000
  E(xc)     -28.39708   -28.34634   -29.65187     0.10792     0.00000    -0.00000
  Local   -3041.58314 -3051.57101  3121.46411   -30.59115     0.00000     0.00000
  n-local     0.25805     0.30463    -0.75569    -0.01169     0.00000     0.00000
  augment    -0.36567    -0.39695    -0.33987     0.00310    -0.00000     0.00000
  Kinetic   111.66995   110.51203   131.93564    -5.86277    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.11205    -0.11248    -0.00033    -0.01330     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.57631     2.19613    -0.03030    -1.64590     0.00000     0.00000
  in kB     -37.76090    32.18866    -0.44408   -24.12383     0.00000     0.00000
  external pressure =       -2.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.701E+01 -.184E+02 -.761E-07   0.777E+01 0.181E+02 -.258E-20   0.135E+01 -.193E+01 0.207E-24   -.304E-04 -.653E-04 0.378E-13
   0.701E+01 0.184E+02 0.761E-07   -.777E+01 -.181E+02 0.259E-20   -.135E+01 0.193E+01 -.414E-24   0.304E-04 0.653E-04 0.376E-13
 -----------------------------------------------------------------------------------------------
   0.148E-13 -.370E-13 0.899E-12   -.107E-13 0.711E-14 0.540E-23   0.000E+00 0.222E-15 -.207E-24   -.997E-15 0.790E-15 0.754E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.66913      0.79025     10.00000         2.113070     -2.212241      0.000000
      2.48594      2.17755     10.00000        -2.113070      2.212241     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.45425659 eV

  energy  without entropy=      -13.45425659  energy(sigma->0) =      -13.45425659
 
 d Force = 0.3534761E+01[ 0.208E+01, 0.499E+01]  d Energy =-0.1590804E+01 0.513E+01
 d Force = 0.2570375E+02[-0.281E+01, 0.542E+02]  d Ewald  = 0.1764195E+02 0.806E+01


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


    POTLOK:  cpu time    0.0888: real time    0.0888


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


 Steepest descent step on ions:
 trial-energy change:    1.590804  1 .order   -3.534761   -4.988302   -2.081220
  (g-gl).g = 0.499E+01      g.g   = 0.499E+01  gl.gl    = 0.000E+00
 g(Force)  = 0.499E+01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.71591  (harmonic =   1.71591) maximal distance =0.48750484
 next E    =   -19.324809   (d E  =  -4.27975)


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


    WAVPRE:  cpu time    0.0162: real time    0.0162
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0024: real time    0.0024
     LOOP+:  cpu time    4.4681: real time    4.4693


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


    POTLOK:  cpu time    0.0879: real time    0.0879
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1444: real time    0.1444
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0170: real time    0.0171
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.2522: real time    0.2522

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1769750E+01  (-0.2811553E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1569525 magnetization 

 Broyden mixing:
  rms(total) = 0.47177E+00    rms(broyden)= 0.47166E+00
  rms(prec ) = 0.49503E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1475.00115403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.72905724
  PAW double counting   =       542.30434911     -543.53898640
  entropy T*S    EENTRO =        -0.01041062
  eigenvalues    EBANDS =      -102.14392344
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.09566024 eV

  energy without entropy =      -15.08524962  energy(sigma->0) =      -15.09045493


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




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


    POTLOK:  cpu time    0.0848: real time    0.0848
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1711: real time    0.1711
       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    0.2753: real time    0.2753

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3896981E-02  (-0.4494147E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1776048 magnetization 

 Broyden mixing:
  rms(total) = 0.27654E+00    rms(broyden)= 0.27652E+00
  rms(prec ) = 0.29534E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4237
  1.4237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1477.62735037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.86937120
  PAW double counting   =       662.51832394     -663.77863715
  entropy T*S    EENTRO =        -0.01260844
  eigenvalues    EBANDS =       -99.63406429
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.09955722 eV

  energy without entropy =      -15.08694877  energy(sigma->0) =      -15.09325300


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




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


    POTLOK:  cpu time    0.0887: real time    0.0887
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1924: real time    0.1925
       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    0.3006: real time    0.3006

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.2076967E+00  (-0.5636016E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1659543 magnetization 

 Broyden mixing:
  rms(total) = 0.66503E-01    rms(broyden)= 0.66497E-01
  rms(prec ) = 0.69253E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3812
  0.9253  1.8371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1482.23517111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.10321874
  PAW double counting   =       718.35547477     -719.70271462
  entropy T*S    EENTRO =        -0.00006785
  eigenvalues    EBANDS =       -94.97800836
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.89186052 eV

  energy without entropy =      -14.89179267  energy(sigma->0) =      -14.89182659


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




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


    POTLOK:  cpu time    0.0847: real time    0.0847
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1634: real time    0.1634
       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    0.2676: real time    0.2676

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.3097790E-02  (-0.4176713E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1643283 magnetization 

 Broyden mixing:
  rms(total) = 0.32286E-01    rms(broyden)= 0.32285E-01
  rms(prec ) = 0.33347E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5599
  2.3636  1.1580  1.1580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1483.35191585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.15371781
  PAW double counting   =       739.77562730     -741.13854605
  entropy T*S    EENTRO =        -0.00001589
  eigenvalues    EBANDS =       -93.89303794
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88876273 eV

  energy without entropy =      -14.88874684  energy(sigma->0) =      -14.88875478


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




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


    POTLOK:  cpu time    0.0984: real time    0.0987
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1820: real time    0.1826
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0228: real time    0.0229
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3073: real time    0.3082

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1209942E-03  (-0.1650323E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1639470 magnetization 

 Broyden mixing:
  rms(total) = 0.12800E-01    rms(broyden)= 0.12800E-01
  rms(prec ) = 0.13937E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4991
  2.2894  1.7493  0.9788  0.9788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1483.79538204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.16553174
  PAW double counting   =       759.58405258     -760.94537530
  entropy T*S    EENTRO =        -0.00001757
  eigenvalues    EBANDS =       -93.46285904
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88864173 eV

  energy without entropy =      -14.88862416  energy(sigma->0) =      -14.88863295


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




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


    POTLOK:  cpu time    0.1067: real time    0.1068
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2149: real time    0.2149
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0217: real time    0.0217
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3472: real time    0.3473

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.5146567E-03  (-0.1704257E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1642217 magnetization 

 Broyden mixing:
  rms(total) = 0.32708E-02    rms(broyden)= 0.32706E-02
  rms(prec ) = 0.39421E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5439
  2.5447  1.9843  0.9628  1.1140  1.1140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1483.72579803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.15448856
  PAW double counting   =       759.41801581     -760.77322214
  entropy T*S    EENTRO =        -0.00003387
  eigenvalues    EBANDS =       -93.52698530
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88812708 eV

  energy without entropy =      -14.88809320  energy(sigma->0) =      -14.88811014


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




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


    POTLOK:  cpu time    0.1053: real time    0.1054
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2219: real time    0.2219
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0241: real time    0.0241
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3556: real time    0.3557

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2584711E-04  (-0.1465224E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1642557 magnetization 

 Broyden mixing:
  rms(total) = 0.32474E-02    rms(broyden)= 0.32473E-02
  rms(prec ) = 0.36796E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6364
  2.5448  2.4054  1.9527  1.0442  1.0442  0.8270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1483.89152033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.15503395
  PAW double counting   =       758.81099618     -760.16495892
  entropy T*S    EENTRO =        -0.00003814
  eigenvalues    EBANDS =       -93.36307356
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88815292 eV

  energy without entropy =      -14.88811478  energy(sigma->0) =      -14.88813385


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




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


    POTLOK:  cpu time    0.1126: real time    0.1126
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1858: real time    0.1858
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0227: real time    0.0227
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3257: real time    0.3257

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.4881861E-04  (-0.6102369E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1642120 magnetization 

 Broyden mixing:
  rms(total) = 0.75732E-03    rms(broyden)= 0.75729E-03
  rms(prec ) = 0.13347E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6248
  2.6611  2.1295  1.7819  1.7819  1.1128  0.9532  0.9532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1484.11682838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.15872182
  PAW double counting   =       756.20267547     -757.55742443
  entropy T*S    EENTRO =        -0.00003492
  eigenvalues    EBANDS =       -93.14071922
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88820174 eV

  energy without entropy =      -14.88816682  energy(sigma->0) =      -14.88818428


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




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


    POTLOK:  cpu time    0.1135: real time    0.1135
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2352: real time    0.2353
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0234: real time    0.0234
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3767: real time    0.3768

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9012511E-04  (-0.5658756E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1642107 magnetization 

 Broyden mixing:
  rms(total) = 0.55351E-03    rms(broyden)= 0.55350E-03
  rms(prec ) = 0.90449E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9969
  5.2873  2.3855  2.3855  1.8738  1.0831  1.0831  0.9384  0.9384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1484.26037140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.15918770
  PAW double counting   =       756.61746100     -757.97177562
  entropy T*S    EENTRO =        -0.00003568
  eigenvalues    EBANDS =       -92.99816578
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88829187 eV

  energy without entropy =      -14.88825619  energy(sigma->0) =      -14.88827403


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




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


    POTLOK:  cpu time    0.1148: real time    0.1149
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1956: real time    0.1956
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0235: real time    0.0235
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.3384: real time    0.3386

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.8488703E-04  (-0.2177160E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1641851 magnetization 

 Broyden mixing:
  rms(total) = 0.34847E-03    rms(broyden)= 0.34844E-03
  rms(prec ) = 0.41738E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2173
  6.8446  2.5286  2.3470  2.3470  1.9053  1.1014  1.0089  0.9149  0.9579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1484.48786774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.16136178
  PAW double counting   =       756.15328959     -757.50776075
  entropy T*S    EENTRO =        -0.00003450
  eigenvalues    EBANDS =       -92.77277304
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88837676 eV

  energy without entropy =      -14.88834226  energy(sigma->0) =      -14.88835951


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




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


    POTLOK:  cpu time    0.1515: real time    0.1516
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2304: real time    0.2305
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0204: real time    0.0204
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.4066: real time    0.4068

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3654736E-04  (-0.1732422E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1641787 magnetization 

 Broyden mixing:
  rms(total) = 0.23598E-03    rms(broyden)= 0.23597E-03
  rms(prec ) = 0.25636E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1942
  7.2791  3.0492  2.3700  2.3700  1.9045  1.0942  1.0942  0.9410  0.9410  0.8992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1484.53142663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.16146901
  PAW double counting   =       756.12457694     -757.47916424
  entropy T*S    EENTRO =        -0.00003466
  eigenvalues    EBANDS =       -92.72924162
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88841330 eV

  energy without entropy =      -14.88837864  energy(sigma->0) =      -14.88839597


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




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


    POTLOK:  cpu time    0.0983: real time    0.0983
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1920: real time    0.1921
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3111: real time    0.3111

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1359625E-04  (-0.5112498E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1641809 magnetization 

 Broyden mixing:
  rms(total) = 0.70678E-04    rms(broyden)= 0.70677E-04
  rms(prec ) = 0.89795E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4079
  8.0576  4.4244  2.4981  2.3320  2.3320  1.8827  1.0909  1.0376  0.9428  0.9428
  0.9463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1484.53111391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.16126942
  PAW double counting   =       756.33516265     -757.68969590
  entropy T*S    EENTRO =        -0.00003481
  eigenvalues    EBANDS =       -92.72942225
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88842690 eV

  energy without entropy =      -14.88839209  energy(sigma->0) =      -14.88840949


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




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


    POTLOK:  cpu time    0.0907: real time    0.0907
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1482: real time    0.1482
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2601: real time    0.2601

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1021146E-04  (-0.6109641E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1641826 magnetization 

 Broyden mixing:
  rms(total) = 0.10371E-03    rms(broyden)= 0.10371E-03
  rms(prec ) = 0.10663E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3749
  8.3914  4.7252  2.6946  2.3956  2.0086  2.0086  1.1950  1.1950  1.0064  1.0064
  0.9199  0.9517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1484.53323867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.16113972
  PAW double counting   =       756.41405416     -757.76851375
  entropy T*S    EENTRO =        -0.00003483
  eigenvalues    EBANDS =       -92.72725163
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88843711 eV

  energy without entropy =      -14.88840228  energy(sigma->0) =      -14.88841969


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.0902
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1931: real time    0.1957
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0164: real time    0.0164
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3036: real time    0.3062

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1084756E-05  (-0.2847655E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1641824 magnetization 

 Broyden mixing:
  rms(total) = 0.30407E-04    rms(broyden)= 0.30407E-04
  rms(prec ) = 0.35227E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4240
  8.5819  4.9771  3.0362  2.3741  2.3020  2.3020  1.9167  1.0892  1.0892  0.9244
  0.9497  0.9850  0.9850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1484.53616685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.16116582
  PAW double counting   =       756.33110538     -757.68557945
  entropy T*S    EENTRO =        -0.00003485
  eigenvalues    EBANDS =       -92.72433614
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88843820 eV

  energy without entropy =      -14.88840334  energy(sigma->0) =      -14.88842077


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.0902
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1431: real time    0.1431
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.2544: real time    0.2544

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1103256E-05  (-0.6120589E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1641815 magnetization 

 Broyden mixing:
  rms(total) = 0.25191E-04    rms(broyden)= 0.25191E-04
  rms(prec ) = 0.26969E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3832
  8.5136  5.2875  3.1293  2.5340  2.5340  1.9693  1.9693  1.3756  1.1492  0.9165
  0.9616  0.9616  1.0319  1.0319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1484.53887566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.16120646
  PAW double counting   =       756.30157793     -757.65608303
  entropy T*S    EENTRO =        -0.00003481
  eigenvalues    EBANDS =       -92.72163808
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88843930 eV

  energy without entropy =      -14.88840449  energy(sigma->0) =      -14.88842189


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.0875
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1420: real time    0.1421
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2302: real time    0.2303

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.2516809E-06  (-0.5428179E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1641815 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1239.25886975
  -Hartree energ DENC   =     -1484.53959021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.16120077
  PAW double counting   =       756.31214929     -757.66664864
  entropy T*S    EENTRO =        -0.00003481
  eigenvalues    EBANDS =       -92.72092384
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88843955 eV

  energy without entropy =      -14.88840474  energy(sigma->0) =      -14.88842214


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.6922       2 -58.6922
 
 
 
 E-fermi :  -2.4563     XC(G=0):  -2.1590     alpha+bet : -1.8337

 Fermi energy:        -2.4562784874

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.9602      2.00000
      2     -10.3130      2.00000
      3      -9.9160      2.00000
      4      -2.2112      0.00053
      5       0.9436      0.00000
      6       1.6785      0.00000
      7       1.9745      0.00000
      8       2.4733      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.3178      2.00000
      2     -13.1051      2.00000
      3      -7.1098      2.00000
      4      -6.5741      2.00000
      5      -0.9088      0.00000
      6       0.6118      0.00000
      7       4.9582      0.00000
      8       6.1012      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.7350      2.00000
      2     -12.3572      2.00000
      3     -12.0552      2.00000
      4      -3.8178      2.00000
      5      -2.7013      1.99947
      6      -0.3286      0.00000
      7       8.8749      0.00000
      8       9.7528      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7882      2.00000
      2      -9.1149      2.00000
      3      -8.6369      2.00000
      4      -8.0665      2.00000
      5       1.1351      0.00000
      6       2.5766      0.00000
      7       3.1960      0.00000
      8       3.6392      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.3586      2.00000
      2     -10.6850      2.00000
      3      -8.9103      2.00000
      4      -8.2120      2.00000
      5       3.0304      0.00000
      6       3.3854      0.00000
      7       3.9762      0.00000
      8       4.2427      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.0570      2.00000
      2     -15.0366      2.00000
      3      -7.4705      2.00000
      4      -3.3649      2.00000
      5      -0.8763      0.00000
      6       3.6684      0.00000
      7       4.4943      0.00000
      8       5.0783      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.3498      2.00000
      2     -14.6683      2.00000
      3      -8.6013      2.00000
      4      -5.5631      2.00000
      5      -0.9190      0.00000
      6       2.7134      0.00000
      7       7.0148      0.00000
      8       7.9836      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.7439      2.00000
      2     -14.1234      2.00000
      3      -9.2130      2.00000
      4      -5.9572      2.00000
      5       0.7384      0.00000
      6       3.6597      0.00000
      7       7.2081      0.00000
      8       8.0440      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
 10.250  13.631  -0.002  -0.000   0.002   0.009   0.000  -0.011
 13.631  18.127  -0.003  -0.000   0.003   0.011   0.000  -0.015
 -0.002  -0.003  -4.375  -0.000   0.001   8.561   0.000  -0.001
 -0.000  -0.000  -0.000  -4.365   0.000   0.000   8.543  -0.000
  0.002   0.003   0.001   0.000  -4.382  -0.001  -0.000   8.569
  0.009   0.011   8.561   0.000  -0.001 -18.890  -0.000  -0.002
  0.000   0.000   0.000   8.543  -0.000  -0.000 -18.857   0.000
 -0.011  -0.015  -0.001  -0.000   8.569  -0.002   0.000 -18.893
 total augmentation occupancy for first ion, spin component:           1
  7.404  -3.235  -0.496   0.000   0.791  -0.068   0.000   0.117
 -3.235   1.560   0.316   0.000  -0.445   0.034  -0.000  -0.060
 -0.496   0.316   1.320   0.000  -0.132   0.108   0.000   0.000
  0.000   0.000   0.000   1.227   0.000   0.000   0.068   0.000
  0.791  -0.445  -0.132   0.000   1.969   0.000  -0.000   0.181
 -0.068   0.034   0.108   0.000   0.000   0.011   0.000   0.000
  0.000  -0.000   0.000   0.068  -0.000   0.000   0.004   0.000
  0.117  -0.060   0.000   0.000   0.181   0.000   0.000   0.019


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


    CHARGE:  cpu time    0.0168: real time    0.0168
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.0073: real time    0.0073
    STRESS:  cpu time    0.0850: real time    0.0850
    FORCOR:  cpu time    0.0879: real time    0.0879
    FORHAR:  cpu time    0.0207: real time    0.0207
    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)   -0.15931

 E6    (eV) :    -0.1093
 E8    (eV) :    -0.0500
 % E8        : 31.37
    FORVDW:  cpu time    0.0029: real time    0.0029

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.00596     3.00596     3.00596
  Ewald    1538.85878  1466.14523 -1765.74520    -3.11776    -0.00000    -0.00000
  Hartree  1476.51716  1468.53151 -1460.50813     0.10647    -0.00000    -0.00000
  E(xc)     -29.19604   -29.34885   -30.45615     0.08261     0.00000    -0.00000
  Local   -3093.58509 -3023.67512  3122.08330     1.08634     0.00000    -0.00000
  n-local    -4.92477    -4.08601    -4.82564     1.31036    -0.00000     0.00000
  augment    -0.70878    -0.64593    -0.58509     0.01509    -0.00000     0.00000
  Kinetic   114.43738   122.07543   136.99543    -8.94250     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.06661     0.37314    -0.00040    -0.12078     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       4.47120     2.37537    -0.03592    -9.58016     0.00000     0.00000
  in kB      65.53428    34.81571    -0.52643  -140.41607     0.00000     0.00000
  external pressure =       33.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.534E+02 -.246E+02 -.144E-07   -.584E+02 0.277E+02 -.120E-19   0.621E-01 -.210E+01 -.872E-25   0.149E-03 -.983E-05 0.393E-13
   -.534E+02 0.246E+02 0.144E-07   0.584E+02 -.277E+02 0.122E-19   -.621E-01 0.210E+01 -.103E-24   -.149E-03 0.983E-05 0.358E-13
 -----------------------------------------------------------------------------------------------
   0.203E-13 -.200E-12 0.120E-10   -.142E-13 0.711E-14 0.237E-21   0.278E-16 0.000E+00 -.191E-24   0.781E-15 -.631E-15 0.751E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87253      0.64778     10.00000        -4.862733      0.952439     -0.000000
      2.28254      2.32003     10.00000         4.862733     -0.952439      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -15.04774846 eV

  energy  without entropy=      -15.04771365  energy(sigma->0) =      -15.04773106
 
 d Force =-0.3797789E+00[-0.225E+01, 0.149E+01]  d Energy = 0.1593492E+01-0.197E+01
 d Force =-0.1681880E+02[-0.316E+02,-0.201E+01]  d Ewald  =-0.1357781E+02-0.324E+01


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


    POTLOK:  cpu time    0.1046: real time    0.1061


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




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


    WAVPRE:  cpu time    0.0156: real time    0.0156
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0024: real time    0.0024
     LOOP+:  cpu time    5.2626: real time    5.2685


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


    POTLOK:  cpu time    0.0887: real time    0.0887
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1553: real time    0.1553
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0215: real time    0.0215
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2688: real time    0.2688

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.5444566E+00  (-0.1255718E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1000348 magnetization 

 Broyden mixing:
  rms(total) = 0.36000E+00    rms(broyden)= 0.35989E+00
  rms(prec ) = 0.38285E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1227.83782892
  -Hartree energ DENC   =     -1478.89181102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.78742229
  PAW double counting   =       756.32618824     -757.68067559
  entropy T*S    EENTRO =        -0.00137107
  eigenvalues    EBANDS =       -86.02810261
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.34398268 eV

  energy without entropy =      -14.34261162  energy(sigma->0) =      -14.34329715


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




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


    POTLOK:  cpu time    0.1166: real time    0.1167
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1974: real time    0.1974
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0222: real time    0.0222
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3399: real time    0.3400

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1601919E+00  (-0.1763520E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1145719 magnetization 

 Broyden mixing:
  rms(total) = 0.17812E+00    rms(broyden)= 0.17810E+00
  rms(prec ) = 0.18830E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7154
  1.7154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1227.83782892
  -Hartree energ DENC   =     -1475.53344261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.63125791
  PAW double counting   =       671.37574323     -672.65267304
  entropy T*S    EENTRO =        -0.00569650
  eigenvalues    EBANDS =       -89.14334683
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.18379078 eV

  energy without entropy =      -14.17809427  energy(sigma->0) =      -14.18094252


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




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


    POTLOK:  cpu time    0.1029: real time    0.1030
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2610: real time    0.2610
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0242: real time    0.0242
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3920: real time    0.3922

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.5425416E-01  (-0.2304677E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1326505 magnetization 

 Broyden mixing:
  rms(total) = 0.70848E-01    rms(broyden)= 0.70843E-01
  rms(prec ) = 0.75012E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1844
  0.7431  1.6257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1227.83782892
  -Hartree energ DENC   =     -1474.02434485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57131341
  PAW double counting   =       604.88910903     -606.14171407
  entropy T*S    EENTRO =        -0.01829197
  eigenvalues    EBANDS =       -90.54997523
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12953661 eV

  energy without entropy =      -14.11124465  energy(sigma->0) =      -14.12039063


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




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


    POTLOK:  cpu time    0.1039: real time    0.1039
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2111: real time    0.2112
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0306: real time    0.0306
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3506: real time    0.3507

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.4701808E-02  (-0.2346410E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1283934 magnetization 

 Broyden mixing:
  rms(total) = 0.38884E-01    rms(broyden)= 0.38883E-01
  rms(prec ) = 0.40145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5084
  2.3864  1.0695  1.0695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1227.83782892
  -Hartree energ DENC   =     -1474.20746196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.58267677
  PAW double counting   =       600.82705831     -602.08662470
  entropy T*S    EENTRO =        -0.01934233
  eigenvalues    EBANDS =       -90.36550797
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12483481 eV

  energy without entropy =      -14.10549248  energy(sigma->0) =      -14.11516364


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




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


    POTLOK:  cpu time    0.1079: real time    0.1080
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2402: real time    0.2403
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0239: real time    0.0239
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3762: real time    0.3764

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.5259128E-03  (-0.2186482E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1278086 magnetization 

 Broyden mixing:
  rms(total) = 0.87057E-02    rms(broyden)= 0.87056E-02
  rms(prec ) = 0.94337E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4050
  2.2877  1.3397  0.9963  0.9963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1227.83782892
  -Hartree energ DENC   =     -1473.98191794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.58185683
  PAW double counting   =       580.27584711     -581.53892221
  entropy T*S    EENTRO =        -0.01924596
  eigenvalues    EBANDS =       -90.58629379
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12430889 eV

  energy without entropy =      -14.10506293  energy(sigma->0) =      -14.11468591


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




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


    POTLOK:  cpu time    0.1102: real time    0.1102
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2069: real time    0.2073
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0212: real time    0.0212
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3422: real time    0.3426

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.5630777E-04  (-0.3397832E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1269378 magnetization 

 Broyden mixing:
  rms(total) = 0.21967E-02    rms(broyden)= 0.21959E-02
  rms(prec ) = 0.28075E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5647
  2.2924  2.2924  1.1617  1.1617  0.9154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1227.83782892
  -Hartree energ DENC   =     -1473.90597925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.58168463
  PAW double counting   =       581.31752148     -582.58161977
  entropy T*S    EENTRO =        -0.01904265
  eigenvalues    EBANDS =       -90.66118409
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12425259 eV

  energy without entropy =      -14.10520994  energy(sigma->0) =      -14.11473126


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




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


    POTLOK:  cpu time    0.0926: real time    0.0926
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1716: real time    0.1716
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0186: real time    0.0186
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2864: real time    0.2864

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7188563E-04  (-0.6660694E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1271298 magnetization 

 Broyden mixing:
  rms(total) = 0.86076E-03    rms(broyden)= 0.86072E-03
  rms(prec ) = 0.14543E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5597
  2.7438  2.2390  1.2581  1.2581  0.9296  0.9296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1227.83782892
  -Hartree energ DENC   =     -1473.69330369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57816102
  PAW double counting   =       581.83565133     -583.09948697
  entropy T*S    EENTRO =        -0.01908482
  eigenvalues    EBANDS =       -90.87062841
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12432447 eV

  energy without entropy =      -14.10523965  energy(sigma->0) =      -14.11478206


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




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


    POTLOK:  cpu time    0.0884: real time    0.0884
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1699: real time    0.1699
       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    0.2793: real time    0.2793

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3560517E-04  (-0.1011497E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1270608 magnetization 

 Broyden mixing:
  rms(total) = 0.61474E-03    rms(broyden)= 0.61471E-03
  rms(prec ) = 0.10668E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7158
  2.7827  2.7827  2.2081  1.1595  1.1595  1.0393  0.8791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1227.83782892
  -Hartree energ DENC   =     -1473.58304932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57710603
  PAW double counting   =       581.90741292     -583.17148952
  entropy T*S    EENTRO =        -0.01906132
  eigenvalues    EBANDS =       -90.97964594
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12436008 eV

  energy without entropy =      -14.10529876  energy(sigma->0) =      -14.11482942


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




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


    POTLOK:  cpu time    0.0856: real time    0.0857
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1485: real time    0.1485
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2552: real time    0.2553

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.5080236E-04  (-0.2541914E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1271205 magnetization 

 Broyden mixing:
  rms(total) = 0.44554E-03    rms(broyden)= 0.44553E-03
  rms(prec ) = 0.56199E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8749
  4.6886  2.4590  2.1697  0.8797  1.4722  1.0551  1.1174  1.1575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1227.83782892
  -Hartree energ DENC   =     -1473.36467640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57525167
  PAW double counting   =       582.34081538     -583.60508804
  entropy T*S    EENTRO =        -0.01907306
  eigenvalues    EBANDS =       -91.19600750
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12441088 eV

  energy without entropy =      -14.10533782  energy(sigma->0) =      -14.11487435


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




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


    POTLOK:  cpu time    0.0847: real time    0.0847
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1686: real time    0.1686
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2742: real time    0.2743

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6587070E-05  (-0.3425619E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1271311 magnetization 

 Broyden mixing:
  rms(total) = 0.24652E-03    rms(broyden)= 0.24651E-03
  rms(prec ) = 0.30782E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1342
  6.6516  2.8064  2.3922  2.0788  0.8772  1.0199  1.0199  1.1809  1.1809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1227.83782892
  -Hartree energ DENC   =     -1473.28565937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57454898
  PAW double counting   =       582.28432464     -583.54857553
  entropy T*S    EENTRO =        -0.01907227
  eigenvalues    EBANDS =       -91.27435099
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12441747 eV

  energy without entropy =      -14.10534520  energy(sigma->0) =      -14.11488133


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




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


    POTLOK:  cpu time    0.0866: real time    0.0866
    SETDIJ:  cpu time    0.0007: 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    0.0182: real time    0.0182
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2698: real time    0.2699

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4187382E-05  (-0.6166982E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1271050 magnetization 

 Broyden mixing:
  rms(total) = 0.13465E-03    rms(broyden)= 0.13464E-03
  rms(prec ) = 0.16356E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1887
  7.1980  2.6765  2.2769  2.2769  2.2280  1.1635  1.1635  0.8808  1.0112  1.0112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1227.83782892
  -Hartree energ DENC   =     -1473.25927034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57461258
  PAW double counting   =       582.14851980     -583.41277997
  entropy T*S    EENTRO =        -0.01906486
  eigenvalues    EBANDS =       -91.30080594
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12442165 eV

  energy without entropy =      -14.10535679  energy(sigma->0) =      -14.11488922


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




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


    POTLOK:  cpu time    0.0839: real time    0.0839
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1491: real time    0.1491
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2538: real time    0.2539

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.2850692E-05  (-0.2836873E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1271270 magnetization 

 Broyden mixing:
  rms(total) = 0.10094E-03    rms(broyden)= 0.10094E-03
  rms(prec ) = 0.11473E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3239
  8.1627  4.1122  2.6104  2.3581  1.9535  0.8837  1.2243  1.1241  1.1241  1.0047
  1.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1227.83782892
  -Hartree energ DENC   =     -1473.24965067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57459101
  PAW double counting   =       582.17610668     -583.44034135
  entropy T*S    EENTRO =        -0.01907097
  eigenvalues    EBANDS =       -91.31042628
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12442450 eV

  energy without entropy =      -14.10535354  energy(sigma->0) =      -14.11488902


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.0861
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1538: real time    0.1538
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2406: real time    0.2406

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.3039979E-06  (-0.1124224E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1271270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1227.83782892
  -Hartree energ DENC   =     -1473.24750673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57466031
  PAW double counting   =       582.16672132     -583.43096810
  entropy T*S    EENTRO =        -0.01906745
  eigenvalues    EBANDS =       -91.31263124
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12442481 eV

  energy without entropy =      -14.10535736  energy(sigma->0) =      -14.11489108


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.2485       2 -59.2485
 
 
 
 E-fermi :  -2.6814     XC(G=0):  -2.1905     alpha+bet : -1.8337

 Fermi energy:        -2.6814149003

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.9977      2.00000
      2     -10.3952      2.00000
      3      -9.8658      2.00000
      4      -2.6409      0.56631
      5       0.8889      0.00000
      6       1.7008      0.00000
      7       2.1058      0.00000
      8       2.6596      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.9132      2.00000
      2     -13.5860      2.00000
      3      -6.5466      2.00000
      4      -6.1129      2.00000
      5      -2.6672      0.84088
      6       0.3066      0.00000
      7       4.9453      0.00000
      8       6.2317      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.5429      2.00000
      2     -13.1516      2.00000
      3     -11.8074      2.00000
      4      -4.6131      2.00000
      5      -3.8636      2.00000
      6      -0.2296      0.00000
      7       8.1944      0.00000
      8       9.7886      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7325      2.00000
      2     -10.1312      2.00000
      3      -8.5401      2.00000
      4      -6.1119      2.00000
      5       0.2857      0.00000
      6       2.5411      0.00000
      7       3.1858      0.00000
      8       3.7677      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.3407      2.00000
      2     -10.3962      2.00000
      3      -8.7749      2.00000
      4      -7.9372      2.00000
      5       1.6358      0.00000
      6       3.0231      0.00000
      7       3.9648      0.00000
      8       4.3740      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.7717      2.00000
      2     -15.4789      2.00000
      3      -7.1507      2.00000
      4      -2.6433      0.59035
      5      -1.9001      0.00000
      6       3.6763      0.00000
      7       4.2121      0.00000
      8       5.1894      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.8275      2.00000
      2     -14.9614      2.00000
      3      -8.5835      2.00000
      4      -4.7626      2.00000
      5      -2.4672      0.00245
      6       1.5615      0.00000
      7       6.9558      0.00000
      8       8.1124      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.1163      2.00000
      2     -15.0415      2.00000
      3      -7.4664      2.00000
      4      -5.0769      2.00000
      5      -1.2857      0.00000
      6       1.0204      0.00000
      7       5.9554      0.00000
      8       7.8627      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  13.660  -0.000  -0.000  -0.001   0.001   0.000   0.003
 13.660  18.166  -0.000  -0.000  -0.001   0.002   0.000   0.004
 -0.000  -0.000  -4.415  -0.000  -0.002   8.648   0.000   0.003
 -0.000  -0.000  -0.000  -4.405  -0.000   0.000   8.629   0.000
 -0.001  -0.001  -0.002  -0.000  -4.411   0.003   0.000   8.638
  0.001   0.002   8.648   0.000   0.003 -19.077  -0.000  -0.004
  0.000   0.000   0.000   8.629   0.000  -0.000 -19.044  -0.000
  0.003   0.004   0.003   0.000   8.638  -0.004  -0.000 -19.056
 total augmentation occupancy for first ion, spin component:           1
  5.998  -2.500  -0.359   0.000   0.057  -0.049   0.000   0.011
 -2.500   1.259   0.239   0.000  -0.061   0.024   0.000  -0.007
 -0.359   0.239   1.328   0.000   0.121   0.112   0.000   0.026
  0.000   0.000   0.000   1.121  -0.000   0.000   0.053   0.000
  0.057  -0.061   0.121  -0.000   1.533   0.025   0.000   0.129
 -0.049   0.024   0.112   0.000   0.025   0.012   0.000   0.003
  0.000   0.000   0.000   0.053   0.000   0.000   0.003   0.000
  0.011  -0.007   0.026   0.000   0.129   0.003   0.000   0.013


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


    CHARGE:  cpu time    0.0322: real time    0.0323
    FORLOC:  cpu time    0.0027: real time    0.0027
    FORNL :  cpu time    0.0112: real time    0.0112
    STRESS:  cpu time    0.1011: real time    0.1012
    FORCOR:  cpu time    0.0953: real time    0.0953
    FORHAR:  cpu time    0.0229: real time    0.0229
    MIXING:  cpu time    0.0031: real time    0.0031
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.13427

 E6    (eV) :    -0.0922
 E8    (eV) :    -0.0420
 % E8        : 31.31
    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     3.00596     3.00596     3.00596
  Ewald    1502.56317  1491.01977 -1765.74520    23.64006    -0.00000    -0.00000
  Hartree  1467.95547  1465.58263 -1460.29649     2.91667    -0.00000    -0.00000
  E(xc)     -28.55661   -28.57122   -29.80322     0.11876     0.00000    -0.00000
  Local   -3057.83380 -3041.44606  3123.03536   -23.51205     0.00000    -0.00000
  n-local    -2.22512    -1.86702    -2.57927     0.54481     0.00000    -0.00000
  augment    -0.46037    -0.48952    -0.44166    -0.00676    -0.00000     0.00000
  Kinetic   111.87183   114.61378   132.79332    -8.16522     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.04493     0.08619    -0.00034    -0.10854    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.63454     1.93450    -0.03155    -4.57227     0.00000     0.00000
  in kB     -53.27131    28.35393    -0.46240   -67.01560     0.00000     0.00000
  external pressure =       -8.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.104E+02 -.208E+02 0.230E-07   -.863E+01 0.206E+02 -.372E-19   0.272E+01 -.269E+01 0.662E-23   0.411E-03 0.277E-04 0.849E-13
   -.104E+02 0.208E+02 -.230E-07   0.863E+01 -.206E+02 0.370E-19   -.272E+01 0.269E+01 -.993E-23   -.411E-03 -.277E-04 0.862E-13
 -----------------------------------------------------------------------------------------------
   -.180E-13 -.580E-13 0.101E-11   -.107E-13 0.711E-14 -.118E-21   0.000E+00 0.000E+00 -.331E-23   -.476E-15 0.304E-15 0.171E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.75017      0.73348     10.00000         4.529025     -2.948587     -0.000000
      2.40489      2.23432     10.00000        -4.529025      2.948587      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.25869271 eV

  energy  without entropy=      -14.23962526  energy(sigma->0) =      -14.24915899
 
 d Force =-0.1302566E+00[-0.161E+01, 0.135E+01]  d Energy =-0.7890558E+00 0.659E+00
 d Force = 0.1233617E+02[ 0.565E+01, 0.190E+02]  d Ewald  = 0.1142104E+02 0.915E+00


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


    POTLOK:  cpu time    0.0946: real time    0.0946


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




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


    WAVPRE:  cpu time    0.0196: real time    0.0196
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    4.3196: real time    4.3208


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


    POTLOK:  cpu time    0.0998: real time    0.0998
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1730: real time    0.1730
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0218: real time    0.0218
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2982: real time    0.2983

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.8679365E+00  (-0.3449082E+01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1484142 magnetization 

 Broyden mixing:
  rms(total) = 0.15452E+00    rms(broyden)= 0.15444E+00
  rms(prec ) = 0.16339E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1232.38988687
  -Hartree energ DENC   =     -1475.26173139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.70837648
  PAW double counting   =       582.17223930     -583.43648586
  entropy T*S    EENTRO =        -0.00000266
  eigenvalues    EBANDS =       -94.87118186
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.99236097 eV

  energy without entropy =      -14.99235831  energy(sigma->0) =      -14.99235964


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




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


    POTLOK:  cpu time    0.1066: real time    0.1066
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2594: real time    0.2594
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0227: real time    0.0227
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3925: real time    0.3926

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.2739693E-01  (-0.2848905E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1504725 magnetization 

 Broyden mixing:
  rms(total) = 0.84551E-01    rms(broyden)= 0.84543E-01
  rms(prec ) = 0.89805E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8551
  1.8551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1232.38988687
  -Hartree energ DENC   =     -1476.29790196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.75951328
  PAW double counting   =       615.40773291     -616.68810625
  entropy T*S    EENTRO =        -0.00000156
  eigenvalues    EBANDS =       -93.84262549
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.96496405 eV

  energy without entropy =      -14.96496249  energy(sigma->0) =      -14.96496327


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




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


    POTLOK:  cpu time    0.1084: real time    0.1084
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2463: real time    0.2463
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0245: real time    0.0245
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3832: real time    0.3832

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2017862E-01  (-0.7073991E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1493292 magnetization 

 Broyden mixing:
  rms(total) = 0.13140E-01    rms(broyden)= 0.13136E-01
  rms(prec ) = 0.13482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4898
  0.9147  2.0649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1232.38988687
  -Hartree energ DENC   =     -1477.73635154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.82871733
  PAW double counting   =       642.16506532     -643.47036402
  entropy T*S    EENTRO =        -0.00000091
  eigenvalues    EBANDS =       -92.42827663
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94478543 eV

  energy without entropy =      -14.94478452  energy(sigma->0) =      -14.94478498


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




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


    POTLOK:  cpu time    0.1111: real time    0.1111
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2495: real time    0.2496
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0305: real time    0.0305
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.3971: real time    0.3971

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.4226666E-03  (-0.4334885E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1490608 magnetization 

 Broyden mixing:
  rms(total) = 0.97931E-02    rms(broyden)= 0.97926E-02
  rms(prec ) = 0.10097E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6282
  2.3238  1.2803  1.2803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1232.38988687
  -Hartree energ DENC   =     -1477.85477376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.83252498
  PAW double counting   =       647.25602665     -648.56196618
  entropy T*S    EENTRO =        -0.00000089
  eigenvalues    EBANDS =       -92.31344392
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94520809 eV

  energy without entropy =      -14.94520720  energy(sigma->0) =      -14.94520765


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




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


    POTLOK:  cpu time    0.1123: real time    0.1123
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2231: real time    0.2232
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0201: real time    0.0201
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3590: real time    0.3591

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.2862798E-04  (-0.1416111E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1490711 magnetization 

 Broyden mixing:
  rms(total) = 0.23967E-02    rms(broyden)= 0.23967E-02
  rms(prec ) = 0.26451E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5899
  2.4029  1.8586  1.0490  1.0490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1232.38988687
  -Hartree energ DENC   =     -1477.92816346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.83284058
  PAW double counting   =       652.78794179     -654.09209473
  entropy T*S    EENTRO =        -0.00000091
  eigenvalues    EBANDS =       -92.24212776
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94517947 eV

  energy without entropy =      -14.94517855  energy(sigma->0) =      -14.94517901


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




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


    POTLOK:  cpu time    0.0953: real time    0.0953
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1880: real time    0.1880
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3043: real time    0.3043

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9850719E-05  (-0.6256564E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1490984 magnetization 

 Broyden mixing:
  rms(total) = 0.61327E-03    rms(broyden)= 0.61321E-03
  rms(prec ) = 0.90064E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7301
  2.3448  2.3448  1.8131  0.9809  1.1671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1232.38988687
  -Hartree energ DENC   =     -1477.95516335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.83196011
  PAW double counting   =       653.64460036     -654.94778682
  entropy T*S    EENTRO =        -0.00000093
  eigenvalues    EBANDS =       -92.21522371
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94518932 eV

  energy without entropy =      -14.94518839  energy(sigma->0) =      -14.94518885


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




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


    POTLOK:  cpu time    0.0886: real time    0.0886
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1458: real time    0.1458
       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    0.2545: real time    0.2546

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2770246E-04  (-0.1012588E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1490960 magnetization 

 Broyden mixing:
  rms(total) = 0.24908E-03    rms(broyden)= 0.24907E-03
  rms(prec ) = 0.47890E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6784
  2.7280  2.2265  1.5306  1.5306  0.9746  1.0801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1232.38988687
  -Hartree energ DENC   =     -1478.04920785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.83312702
  PAW double counting   =       653.16611265     -654.46940858
  entropy T*S    EENTRO =        -0.00000093
  eigenvalues    EBANDS =       -92.12226435
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94521702 eV

  energy without entropy =      -14.94521609  energy(sigma->0) =      -14.94521656


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




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


    POTLOK:  cpu time    0.0890: real time    0.0890
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1878: real time    0.1878
       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    0.2966: real time    0.2966

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1344306E-04  (-0.9256679E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1490934 magnetization 

 Broyden mixing:
  rms(total) = 0.16617E-03    rms(broyden)= 0.16616E-03
  rms(prec ) = 0.34580E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0170
  4.5671  2.4759  2.1430  1.6206  1.0083  1.0083  1.2955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1232.38988687
  -Hartree energ DENC   =     -1478.08829811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.83342309
  PAW double counting   =       653.25155135     -654.55477945
  entropy T*S    EENTRO =        -0.00000093
  eigenvalues    EBANDS =       -92.08355145
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94523046 eV

  energy without entropy =      -14.94522954  energy(sigma->0) =      -14.94523000


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




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


    POTLOK:  cpu time    0.0881: real time    0.0881
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1453: real time    0.1453
       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    0.2537: real time    0.2537

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2769448E-04  (-0.3693586E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1490874 magnetization 

 Broyden mixing:
  rms(total) = 0.14866E-03    rms(broyden)= 0.14865E-03
  rms(prec ) = 0.17655E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1392
  5.0599  2.6213  2.6213  1.9453  1.6085  1.2368  1.0016  1.0187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1232.38988687
  -Hartree energ DENC   =     -1478.18041035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.83414455
  PAW double counting   =       653.11781700     -654.42104209
  entropy T*S    EENTRO =        -0.00000093
  eigenvalues    EBANDS =       -91.99219135
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94525816 eV

  energy without entropy =      -14.94525723  energy(sigma->0) =      -14.94525769


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




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


    POTLOK:  cpu time    0.0909: real time    0.0909
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1814: real time    0.1814
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0168: real time    0.0168
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2923: real time    0.2923

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1020732E-04  (-0.1505243E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1490864 magnetization 

 Broyden mixing:
  rms(total) = 0.46544E-04    rms(broyden)= 0.46540E-04
  rms(prec ) = 0.65977E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2769
  7.2070  2.8689  2.4260  2.0937  1.6691  1.2616  0.9313  1.0304  1.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1232.38988687
  -Hartree energ DENC   =     -1478.19401725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.83410650
  PAW double counting   =       653.23218327     -654.53536672
  entropy T*S    EENTRO =        -0.00000093
  eigenvalues    EBANDS =       -91.97859825
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94526836 eV

  energy without entropy =      -14.94526744  energy(sigma->0) =      -14.94526790


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




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


    POTLOK:  cpu time    0.0879: real time    0.0879
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1875: real time    0.1875
       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    0.2960: real time    0.2961

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3393437E-05  (-0.4561140E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1490863 magnetization 

 Broyden mixing:
  rms(total) = 0.44774E-04    rms(broyden)= 0.44773E-04
  rms(prec ) = 0.53075E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5401
  8.1730  4.2502  2.5980  2.3193  2.1399  1.7027  1.2187  0.9835  0.9835  1.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1232.38988687
  -Hartree energ DENC   =     -1478.20063762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.83411776
  PAW double counting   =       653.23301447     -654.53619646
  entropy T*S    EENTRO =        -0.00000093
  eigenvalues    EBANDS =       -91.97199401
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94527176 eV

  energy without entropy =      -14.94527083  energy(sigma->0) =      -14.94527129


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




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


    POTLOK:  cpu time    0.0904: real time    0.0904
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1954: real time    0.1960
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3075: real time    0.3082

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.3528521E-05  (-0.9655111E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1490861 magnetization 

 Broyden mixing:
  rms(total) = 0.15493E-04    rms(broyden)= 0.15493E-04
  rms(prec ) = 0.17971E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4588
  8.3823  4.5802  2.6736  2.3710  2.0662  1.7191  1.2469  1.0773  0.9685  0.9685
  0.9936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1232.38988687
  -Hartree energ DENC   =     -1478.20400027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.83410825
  PAW double counting   =       653.20554767     -654.50874373
  entropy T*S    EENTRO =        -0.00000093
  eigenvalues    EBANDS =       -91.96861130
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94527529 eV

  energy without entropy =      -14.94527436  energy(sigma->0) =      -14.94527482


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




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


    POTLOK:  cpu time    0.0997: real time    0.0997
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2367: real time    0.2367
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3374: real time    0.3374

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.3685585E-06  (-0.7681562E-09)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1490861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1232.38988687
  -Hartree energ DENC   =     -1478.20405912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.83409895
  PAW double counting   =       653.20626349     -654.50945601
  entropy T*S    EENTRO =        -0.00000093
  eigenvalues    EBANDS =       -91.96854706
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94527566 eV

  energy without entropy =      -14.94527473  energy(sigma->0) =      -14.94527519


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.9326       2 -58.9326
 
 
 
 E-fermi :  -2.9306     XC(G=0):  -2.1895     alpha+bet : -1.8337

 Fermi energy:        -2.9305637318

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.9499      2.00000
      2     -10.2452      2.00000
      3      -9.8641      2.00000
      4      -2.6202      0.00001
      5       0.9219      0.00000
      6       1.7145      0.00000
      7       1.9902      0.00000
      8       2.6295      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.0477      2.00000
      2     -13.3637      2.00000
      3      -6.7247      2.00000
      4      -6.4782      2.00000
      5      -1.6718      0.00000
      6       0.3525      0.00000
      7       4.9548      0.00000
      8       5.7704      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.0160      2.00000
      2     -12.7090      2.00000
      3     -12.1055      2.00000
      4      -3.6362      2.00000
      5      -3.6060      2.00000
      6      -0.5594      0.00000
      7       8.5502      0.00000
      8       9.7939      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7250      2.00000
      2      -9.4642      2.00000
      3      -8.5544      2.00000
      4      -7.3057      2.00000
      5       0.7270      0.00000
      6       2.5590      0.00000
      7       3.2249      0.00000
      8       3.6518      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.3031      2.00000
      2     -10.1266      2.00000
      3      -9.3394      2.00000
      4      -8.0436      2.00000
      5       2.4562      0.00000
      6       3.0469      0.00000
      7       3.9735      0.00000
      8       4.2621      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.8372      2.00000
      2     -15.3137      2.00000
      3      -7.2478      2.00000
      4      -3.2409      1.99999
      5      -1.4663      0.00000
      6       3.7783      0.00000
      7       4.7840      0.00000
      8       4.8364      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9450      2.00000
      2     -14.9338      2.00000
      3      -8.6537      2.00000
      4      -5.0915      2.00000
      5      -1.7832      0.00000
      6       2.2842      0.00000
      7       6.9884      0.00000
      8       7.4726      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.3702      2.00000
      2     -14.5218      2.00000
      3      -8.5989      2.00000
      4      -5.5116      2.00000
      5      -0.2854      0.00000
      6       2.7413      0.00000
      7       6.9191      0.00000
      8       7.9674      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
 10.257  13.641  -0.001  -0.000  -0.000   0.004   0.000  -0.000
 13.641  18.140  -0.002  -0.000  -0.000   0.006   0.000  -0.001
 -0.001  -0.002  -4.393   0.000  -0.001   8.602  -0.000   0.003
 -0.000  -0.000   0.000  -4.384   0.000  -0.000   8.586  -0.000
 -0.000  -0.000  -0.001   0.000  -4.393   0.003  -0.000   8.598
  0.004   0.006   8.602  -0.000   0.003 -18.982   0.000  -0.007
  0.000   0.000  -0.000   8.586  -0.000   0.000 -18.954   0.000
 -0.000  -0.001   0.003  -0.000   8.598  -0.007   0.000 -18.968
 total augmentation occupancy for first ion, spin component:           1
  6.574  -2.790  -0.422   0.000   0.369  -0.059  -0.000   0.058
 -2.790   1.348   0.279   0.000  -0.229   0.029   0.000  -0.031
 -0.422   0.279   1.331   0.000  -0.022   0.109   0.000   0.013
  0.000   0.000   0.000   1.155  -0.000  -0.000   0.059  -0.000
  0.369  -0.229  -0.022   0.000   1.756   0.012   0.000   0.156
 -0.059   0.029   0.109  -0.000   0.012   0.011   0.000   0.002
 -0.000   0.000   0.000   0.059   0.000   0.000   0.003   0.000
  0.058  -0.031   0.013  -0.000   0.156   0.002   0.000   0.016


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


    CHARGE:  cpu time    0.0210: real time    0.0210
    FORLOC:  cpu time    0.0037: real time    0.0037
    FORNL :  cpu time    0.0103: real time    0.0103
    STRESS:  cpu time    0.1192: real time    0.1192
    FORCOR:  cpu time    0.1088: real time    0.1089
    FORHAR:  cpu time    0.0254: real time    0.0254
    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)   -0.14880

 E6    (eV) :    -0.1022
 E8    (eV) :    -0.0466
 % E8        : 31.34
    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     3.00596     3.00596     3.00596
  Ewald    1520.02722  1478.10779 -1765.74520    10.54227    -0.00000    -0.00000
  Hartree  1472.10416  1466.57725 -1460.47554     1.57571    -0.00000    -0.00000
  E(xc)     -28.84188   -28.92693   -30.08443     0.11330     0.00000    -0.00000
  Local   -3076.07227 -3031.89294  3123.35302   -11.22857     0.00000    -0.00000
  n-local    -4.15545    -3.40303    -4.00088     1.12523    -0.00000    -0.00000
  augment    -0.57629    -0.57588    -0.53002    -0.00498     0.00000     0.00000
  Kinetic   113.27167   118.02073   134.44464   -10.44688     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.13054     0.34521    -0.00038    -0.16249     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.10634     1.25818    -0.03281    -8.48642     0.00000     0.00000
  in kB     -16.21552    18.44114    -0.48095  -124.38509     0.00000     0.00000
  external pressure =        0.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.310E+02 -.225E+02 -.242E-07   -.307E+02 0.236E+02 -.347E-19   0.204E+01 -.272E+01 0.000E+00   0.426E-04 0.955E-05 0.211E-13
   -.310E+02 0.225E+02 0.242E-07   0.307E+02 -.236E+02 0.351E-19   -.204E+01 0.272E+01 0.620E-24   -.426E-04 -.955E-05 0.202E-13
 -----------------------------------------------------------------------------------------------
   -.766E-13 -.264E-12 0.931E-11   -.711E-14 0.711E-14 0.436E-21   0.000E+00 0.000E+00 0.620E-24   -.317E-15 -.126E-15 0.413E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.81672      0.68687     10.00000         2.418175     -1.688734      0.000000
      2.33835      2.28094     10.00000        -2.418175      1.688734     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -15.09407738 eV

  energy  without entropy=      -15.09407646  energy(sigma->0) =      -15.09407692
 
 d Force = 0.6785097E+00[ 0.479E+00, 0.878E+00]  d Energy = 0.8353847E+00-0.157E+00
 d Force =-0.4675845E+01[-0.628E+01,-0.307E+01]  d Ewald  =-0.4552058E+01-0.124E+00


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


    POTLOK:  cpu time    0.1099: real time    0.1099


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




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


    WAVPRE:  cpu time    0.0203: real time    0.0203
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0032: real time    0.0032
     LOOP+:  cpu time    4.6030: real time    4.6041


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


    POTLOK:  cpu time    0.1081: real time    0.1081
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1876: real time    0.1876
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0293: real time    0.0294
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3290: real time    0.3290

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1006607E+00  (-0.4245889E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1552668 magnetization 

 Broyden mixing:
  rms(total) = 0.61289E-01    rms(broyden)= 0.61256E-01
  rms(prec ) = 0.64334E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1234.69762810
  -Hartree energ DENC   =     -1479.17045714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89714336
  PAW double counting   =       653.21417187     -654.51736092
  entropy T*S    EENTRO =        -0.00000028
  eigenvalues    EBANDS =       -93.47359909
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.04593595 eV

  energy without entropy =      -15.04593567  energy(sigma->0) =      -15.04593581


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




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


    POTLOK:  cpu time    0.1112: real time    0.1112
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2220: real time    0.2220
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0225: real time    0.0225
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3596: real time    0.3596

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.3848916E-02  (-0.3688107E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1550505 magnetization 

 Broyden mixing:
  rms(total) = 0.32316E-01    rms(broyden)= 0.32314E-01
  rms(prec ) = 0.34097E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8293
  1.8293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1234.69762810
  -Hartree energ DENC   =     -1479.64671952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92041983
  PAW double counting   =       669.77285513     -671.08464609
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =       -93.00816258
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.04208703 eV

  energy without entropy =      -15.04208699  energy(sigma->0) =      -15.04208701


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




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


    POTLOK:  cpu time    0.1101: real time    0.1101
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2656: real time    0.2658
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0307: real time    0.0307
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.4103: real time    0.4106

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.2545985E-02  (-0.8795877E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1545626 magnetization 

 Broyden mixing:
  rms(total) = 0.52832E-02    rms(broyden)= 0.52824E-02
  rms(prec ) = 0.54433E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4877
  0.8945  2.0809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1234.69762810
  -Hartree energ DENC   =     -1480.15633457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94445729
  PAW double counting   =       683.02800570     -684.34814689
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.51168883
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.03954105 eV

  energy without entropy =      -15.03954104  energy(sigma->0) =      -15.03954105


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




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


    POTLOK:  cpu time    0.1020: real time    0.1020
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1981: real time    0.1981
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.3208: real time    0.3208

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.4627280E-04  (-0.5577456E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1544090 magnetization 

 Broyden mixing:
  rms(total) = 0.31824E-02    rms(broyden)= 0.31822E-02
  rms(prec ) = 0.33324E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4760
  2.1266  1.1506  1.1506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1234.69762810
  -Hartree energ DENC   =     -1480.21073049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94600803
  PAW double counting   =       685.61487382     -686.93531296
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.45859196
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.03958732 eV

  energy without entropy =      -15.03958731  energy(sigma->0) =      -15.03958732


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




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


    POTLOK:  cpu time    0.0924: real time    0.0924
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2063: real time    0.2063
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3194: real time    0.3194

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.4346069E-05  (-0.2196634E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1544201 magnetization 

 Broyden mixing:
  rms(total) = 0.11367E-02    rms(broyden)= 0.11367E-02
  rms(prec ) = 0.12425E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5736
  2.3103  1.0769  1.0769  1.8305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1234.69762810
  -Hartree energ DENC   =     -1480.23055228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94555216
  PAW double counting   =       686.64981037     -687.96952376
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.43903570
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.03958298 eV

  energy without entropy =      -15.03958297  energy(sigma->0) =      -15.03958297


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




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


    POTLOK:  cpu time    0.0913: real time    0.0913
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1775: real time    0.1775
       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    0.2890: real time    0.2890

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6974677E-05  (-0.6007336E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1544264 magnetization 

 Broyden mixing:
  rms(total) = 0.26997E-03    rms(broyden)= 0.26995E-03
  rms(prec ) = 0.41317E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7544
  2.4547  2.4547  1.7844  0.9589  1.1194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1234.69762810
  -Hartree energ DENC   =     -1480.26104049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94561088
  PAW double counting   =       687.08722540     -688.40658308
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.40896889
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.03958995 eV

  energy without entropy =      -15.03958994  energy(sigma->0) =      -15.03958995


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




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


    POTLOK:  cpu time    0.0868: real time    0.0868
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1775: real time    0.1785
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0341: real time    0.0341
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3026: real time    0.3036

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.1265317E-04  (-0.2097302E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1544224 magnetization 

 Broyden mixing:
  rms(total) = 0.15439E-03    rms(broyden)= 0.15438E-03
  rms(prec ) = 0.22658E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7022
  2.7896  2.1036  1.6364  1.6364  0.9675  1.0798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1234.69762810
  -Hartree energ DENC   =     -1480.32009441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94634408
  PAW double counting   =       686.83448864     -688.15386543
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.35064173
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.03960260 eV

  energy without entropy =      -15.03960260  energy(sigma->0) =      -15.03960260


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




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


    POTLOK:  cpu time    0.1398: real time    0.1399
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1987: real time    0.1988
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0284: real time    0.0284
    MIXING:  cpu time    0.0039: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3722: real time    0.3724

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.4578378E-05  (-0.1710589E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1544211 magnetization 

 Broyden mixing:
  rms(total) = 0.10788E-03    rms(broyden)= 0.10788E-03
  rms(prec ) = 0.16255E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1118
  5.1674  2.4879  2.2224  1.7411  1.1647  0.9843  1.0146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1234.69762810
  -Hartree energ DENC   =     -1480.33728644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94645734
  PAW double counting   =       686.90376978     -688.22310696
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.33360713
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.03960718 eV

  energy without entropy =      -15.03960717  energy(sigma->0) =      -15.03960718


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




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


    POTLOK:  cpu time    0.0939: real time    0.0939
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1523: real time    0.1523
       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    0.2663: real time    0.2663

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.8838982E-05  (-0.7405726E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1544191 magnetization 

 Broyden mixing:
  rms(total) = 0.37687E-04    rms(broyden)= 0.37682E-04
  rms(prec ) = 0.57018E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0487
  5.5201  2.4629  2.1145  1.6193  1.6193  0.9482  1.0002  1.1049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1234.69762810
  -Hartree energ DENC   =     -1480.37291776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94669724
  PAW double counting   =       686.88673310     -688.20605636
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.29823848
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.03961602 eV

  energy without entropy =      -15.03961601  energy(sigma->0) =      -15.03961602


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




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


    POTLOK:  cpu time    0.1132: real time    0.1132
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1957: real time    0.1958
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0190: real time    0.0190
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3316: real time    0.3318

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.2475591E-05  (-0.1645055E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1544186 magnetization 

 Broyden mixing:
  rms(total) = 0.23307E-04    rms(broyden)= 0.23306E-04
  rms(prec ) = 0.36630E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3308
  7.2511  3.2887  2.4225  2.1058  1.7099  1.1969  1.0591  0.9431  1.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1234.69762810
  -Hartree energ DENC   =     -1480.37724647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94670537
  PAW double counting   =       686.89080607     -688.21013506
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.29391464
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.03961850 eV

  energy without entropy =      -15.03961849  energy(sigma->0) =      -15.03961849


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




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


    POTLOK:  cpu time    0.1048: real time    0.1047
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2129: real time    0.2129
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0217: real time    0.0217
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3437: real time    0.3437

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2597048E-05  (-0.4506339E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1544188 magnetization 

 Broyden mixing:
  rms(total) = 0.16826E-04    rms(broyden)= 0.16826E-04
  rms(prec ) = 0.19747E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4179
  7.6719  3.9187  2.3025  2.2024  2.2024  1.7224  1.1474  0.9764  0.9970  1.0382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1234.69762810
  -Hartree energ DENC   =     -1480.38140116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94667845
  PAW double counting   =       686.91682598     -688.23615018
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.28974043
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.03962109 eV

  energy without entropy =      -15.03962109  energy(sigma->0) =      -15.03962109


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1113: real time    0.1113
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2368: real time    0.2369
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3492: real time    0.3493

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.7498256E-06  (-0.1259350E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1544188 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1234.69762810
  -Hartree energ DENC   =     -1480.38257627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94668118
  PAW double counting   =       686.90629744     -688.22562441
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.28856601
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.03962184 eV

  energy without entropy =      -15.03962184  energy(sigma->0) =      -15.03962184


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.8424       2 -58.8424
 
 
 
 E-fermi :  -2.9004     XC(G=0):  -2.1776     alpha+bet : -1.8337

 Fermi energy:        -2.9003934978

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.9550      2.00000
      2     -10.2543      2.00000
      3      -9.8807      2.00000
      4      -2.5215      0.00000
      5       0.9298      0.00000
      6       1.6956      0.00000
      7       2.0094      0.00000
      8       2.6617      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.1443      2.00000
      2     -13.2774      2.00000
      3      -6.8991      2.00000
      4      -6.4975      2.00000
      5      -1.3637      0.00000
      6       0.4195      0.00000
      7       4.9550      0.00000
      8       5.7698      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.2767      2.00000
      2     -12.5797      2.00000
      3     -12.1225      2.00000
      4      -3.6253      2.00000
      5      -3.2793      2.00000
      6      -0.5556      0.00000
      7       8.6777      0.00000
      8       9.7853      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7487      2.00000
      2      -9.2732      2.00000
      3      -8.5806      2.00000
      4      -7.6791      2.00000
      5       0.8838      0.00000
      6       2.5638      0.00000
      7       3.2128      0.00000
      8       3.6709      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.3211      2.00000
      2     -10.2992      2.00000
      3      -9.2515      2.00000
      4      -8.1036      2.00000
      5       2.7978      0.00000
      6       3.0450      0.00000
      7       3.9580      0.00000
      8       4.2783      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.9131      2.00000
      2     -15.2268      2.00000
      3      -7.3228      2.00000
      4      -3.3394      2.00000
      5      -1.2618      0.00000
      6       3.7661      0.00000
      7       4.7740      0.00000
      8       4.7956      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.0805      2.00000
      2     -14.8626      2.00000
      3      -8.6556      2.00000
      4      -5.2620      2.00000
      5      -1.4758      0.00000
      6       2.4799      0.00000
      7       6.9960      0.00000
      8       7.4303      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.5052      2.00000
      2     -14.3653      2.00000
      3      -8.8916      2.00000
      4      -5.6803      2.00000
      5       0.0929      0.00000
      6       3.1697      0.00000
      7       7.0867      0.00000
      8       8.0090      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
 10.253  13.636  -0.002  -0.000   0.001   0.006   0.000  -0.004
 13.636  18.134  -0.002  -0.000   0.001   0.008   0.000  -0.005
 -0.002  -0.002  -4.387  -0.000  -0.000   8.588   0.000   0.002
 -0.000  -0.000  -0.000  -4.377   0.000   0.000   8.571  -0.000
  0.001   0.001  -0.000   0.000  -4.389   0.002  -0.000   8.587
  0.006   0.008   8.588   0.000   0.002 -18.950  -0.000  -0.005
  0.000   0.000   0.000   8.571  -0.000  -0.000 -18.920   0.000
 -0.004  -0.005   0.002  -0.000   8.587  -0.005   0.000 -18.940
 total augmentation occupancy for first ion, spin component:           1
  6.852  -2.939  -0.449  -0.000   0.516  -0.062   0.000   0.079
 -2.939   1.418   0.293   0.000  -0.305   0.031   0.000  -0.041
 -0.449   0.293   1.324   0.000  -0.065   0.108   0.000   0.008
 -0.000   0.000   0.000   1.178   0.000   0.000   0.062   0.000
  0.516  -0.305  -0.065   0.000   1.836   0.008  -0.000   0.166
 -0.062   0.031   0.108   0.000   0.008   0.011   0.000   0.001
  0.000   0.000   0.000   0.062  -0.000   0.000   0.004   0.000
  0.079  -0.041   0.008   0.000   0.166   0.001   0.000   0.017


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


    CHARGE:  cpu time    0.0232: real time    0.0232
    FORLOC:  cpu time    0.0043: real time    0.0043
    FORNL :  cpu time    0.0113: real time    0.0113
    STRESS:  cpu time    0.1321: real time    0.1322
    FORCOR:  cpu time    0.1127: real time    0.1127
    FORHAR:  cpu time    0.0256: real time    0.0256
    MIXING:  cpu time    0.0034: real time    0.0034
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.15335

 E6    (eV) :    -0.1053
 E8    (eV) :    -0.0481
 % E8        : 31.35
    FORVDW:  cpu time    0.0038: real time    0.0038

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.00596     3.00596     3.00596
  Ewald    1526.96951  1473.47326 -1765.74520     5.33002    -0.00000    -0.00000
  Hartree  1473.70974  1467.16034 -1460.48637     1.01490    -0.00000    -0.00000
  E(xc)     -28.96214   -29.07408   -30.21131     0.10201     0.00000    -0.00000
  Local   -3082.80880 -3028.50390  3122.96087    -6.44004     0.00000    -0.00000
  n-local    -4.45919    -3.66121    -4.29624     1.19362    -0.00000     0.00000
  augment    -0.61881    -0.60040    -0.55002     0.00081     0.00000     0.00000
  Kinetic   113.50951   119.47873   135.28909    -9.82813     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.10940     0.37094    -0.00039    -0.14906     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.45518     1.64963    -0.03361    -8.77588     0.00000     0.00000
  in kB       6.67158    24.17859    -0.49267  -128.62780     0.00000     0.00000
  external pressure =       10.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.391E+02 -.233E+02 0.129E-07   -.404E+02 0.250E+02 -.137E-19   0.141E+01 -.253E+01 -.124E-23   0.371E-04 -.106E-04 0.531E-13
   -.391E+02 0.233E+02 -.129E-07   0.404E+02 -.250E+02 0.129E-19   -.141E+01 0.253E+01 0.145E-23   -.371E-04 0.106E-04 0.534E-13
 -----------------------------------------------------------------------------------------------
   -.857E-13 -.294E-12 0.608E-11   -.142E-13 0.711E-14 -.821E-21   -.222E-15 0.000E+00 0.207E-24   -.150E-16 -.320E-15 0.107E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.83873      0.67145     10.00000         0.168880     -0.846788     -0.000000
      2.31634      2.29636     10.00000        -0.168880      0.846788      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -15.19297076 eV

  energy  without entropy=      -15.19297075  energy(sigma->0) =      -15.19297075
 
 d Force = 0.9602840E-01[ 0.335E-01, 0.159E+00]  d Energy = 0.9889337E-01-0.286E-02
 d Force =-0.2313552E+01[-0.255E+01,-0.208E+01]  d Ewald  =-0.2307741E+01-0.581E-02


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


    POTLOK:  cpu time    0.1158: real time    0.1158


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




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


    WAVPRE:  cpu time    0.0264: real time    0.0264
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.0055: real time    0.0055
     LOOP+:  cpu time    4.4608: real time    4.4627


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


    POTLOK:  cpu time    0.1243: real time    0.1243
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.1779: real time    0.1781
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0334: real time    0.0334
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3406: real time    0.3407

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3273181E-02  (-0.2438565E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1561020 magnetization 

 Broyden mixing:
  rms(total) = 0.15974E-01    rms(broyden)= 0.15966E-01
  rms(prec ) = 0.16739E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.31344848
  -Hartree energ DENC   =     -1480.63399662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.96300403
  PAW double counting   =       686.90408894     -688.22341497
  entropy T*S    EENTRO =        -0.00000013
  eigenvalues    EBANDS =       -92.67256214
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.04289427 eV

  energy without entropy =      -15.04289414  energy(sigma->0) =      -15.04289421


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




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


    POTLOK:  cpu time    0.1141: real time    0.1141
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2350: real time    0.2351
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0207: real time    0.0207
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.3736: real time    0.3736

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.2630285E-03  (-0.2342271E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1559557 magnetization 

 Broyden mixing:
  rms(total) = 0.82040E-02    rms(broyden)= 0.82033E-02
  rms(prec ) = 0.86526E-02
  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 =         3.00596263
  Ewald energy   TEWEN  =      1235.31344848
  -Hartree energ DENC   =     -1480.76588688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.96948175
  PAW double counting   =       691.62281162     -692.94466720
  entropy T*S    EENTRO =        -0.00000008
  eigenvalues    EBANDS =       -92.54435707
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.04263125 eV

  energy without entropy =      -15.04263116  energy(sigma->0) =      -15.04263120


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




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


    POTLOK:  cpu time    0.1171: real time    0.1171
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1849: real time    0.1850
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.3228: real time    0.3228

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1623314E-03  (-0.5294394E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1558302 magnetization 

 Broyden mixing:
  rms(total) = 0.14841E-02    rms(broyden)= 0.14839E-02
  rms(prec ) = 0.15314E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4878
  0.9192  2.0564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.31344848
  -Hartree energ DENC   =     -1480.89071863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97539088
  PAW double counting   =       694.95170035     -696.27563565
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =       -92.42319244
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.04246891 eV

  energy without entropy =      -15.04246886  energy(sigma->0) =      -15.04246889


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




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


    POTLOK:  cpu time    0.0894: real time    0.0894
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2114: real time    0.2114
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3210: real time    0.3210

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2222537E-05  (-0.3864760E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1557854 magnetization 

 Broyden mixing:
  rms(total) = 0.79653E-03    rms(broyden)= 0.79646E-03
  rms(prec ) = 0.83265E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5120
  2.1424  1.1968  1.1968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.31344848
  -Hartree energ DENC   =     -1480.90975831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97601429
  PAW double counting   =       695.74102682     -697.06512858
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =       -92.40461194
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.04247114 eV

  energy without entropy =      -15.04247108  energy(sigma->0) =      -15.04247111


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




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


    POTLOK:  cpu time    0.0898: real time    0.0898
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1668: real time    0.1668
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2574: real time    0.2574

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2129725E-06  (-0.1241930E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1557854 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.31344848
  -Hartree energ DENC   =     -1480.91656949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97594371
  PAW double counting   =       696.06735694     -697.39127518
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =       -92.39791390
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.04247135 eV

  energy without entropy =      -15.04247130  energy(sigma->0) =      -15.04247132


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.8245       2 -58.8245
 
 
 
 E-fermi :  -2.8446     XC(G=0):  -2.2122     alpha+bet : -1.8337

 Fermi energy:        -2.8445730981

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.9608      2.00000
      2     -10.2648      2.00000
      3      -9.8899      2.00000
      4      -2.4913      0.00000
      5       0.8944      0.00000
      6       1.6077      0.00000
      7       2.0319      0.00000
      8       2.6595      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.1738      2.00000
      2     -13.2592      2.00000
      3      -6.9405      2.00000
      4      -6.5099      2.00000
      5      -1.2975      0.00000
      6       0.4369      0.00000
      7       4.9216      0.00000
      8       5.6912      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.3478      2.00000
      2     -12.5531      2.00000
      3     -12.1234      2.00000
      4      -3.6462      2.00000
      5      -3.1978      2.00000
      6      -0.5435      0.00000
      7       8.7004      0.00000
      8       9.7541      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7594      2.00000
      2      -9.2393      2.00000
      3      -8.5924      2.00000
      4      -7.7617      2.00000
      5       0.9166      0.00000
      6       2.5292      0.00000
      7       3.1438      0.00000
      8       3.6927      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.3308      2.00000
      2     -10.3593      2.00000
      3      -9.2150      2.00000
      4      -8.1235      2.00000
      5       2.8784      0.00000
      6       3.0132      0.00000
      7       3.8768      0.00000
      8       4.2942      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.9379      2.00000
      2     -15.2071      2.00000
      3      -7.3475      2.00000
      4      -3.3579      2.00000
      5      -1.2129      0.00000
      6       3.7345      0.00000
      7       4.6895      0.00000
      8       4.7463      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.1221      2.00000
      2     -14.8444      2.00000
      3      -8.6567      2.00000
      4      -5.3097      2.00000
      5      -1.4016      0.00000
      6       2.5169      0.00000
      7       6.9594      0.00000
      8       7.3603      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.5441      2.00000
      2     -14.3331      2.00000
      3      -8.9562      2.00000
      4      -5.7259      2.00000
      5       0.1823      0.00000
      6       3.2539      0.00000
      7       7.1081      0.00000
      8       7.9883      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
 10.253  13.636  -0.002  -0.000   0.001   0.006   0.000  -0.005
 13.636  18.134  -0.002  -0.000   0.001   0.008   0.000  -0.006
 -0.002  -0.002  -4.385   0.000  -0.000   8.584  -0.000   0.001
 -0.000  -0.000   0.000  -4.376  -0.000  -0.000   8.568   0.000
  0.001   0.001  -0.000  -0.000  -4.388   0.001   0.000   8.585
  0.006   0.008   8.584  -0.000   0.001 -18.942   0.000  -0.005
  0.000   0.000  -0.000   8.568   0.000   0.000 -18.912  -0.000
 -0.005  -0.006   0.001   0.000   8.585  -0.005  -0.000 -18.935
 total augmentation occupancy for first ion, spin component:           1
  6.929  -2.980  -0.456  -0.000   0.555  -0.063   0.000   0.085
 -2.980   1.437   0.297   0.000  -0.325   0.031   0.000  -0.044
 -0.456   0.297   1.323   0.000  -0.076   0.108   0.000   0.006
 -0.000   0.000   0.000   1.184   0.000   0.000   0.063   0.000
  0.555  -0.325  -0.076   0.000   1.855   0.006  -0.000   0.169
 -0.063   0.031   0.108   0.000   0.006   0.011   0.000   0.001
  0.000   0.000   0.000   0.063  -0.000   0.000   0.004   0.000
  0.085  -0.044   0.006   0.000   0.169   0.001   0.000   0.017


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


    CHARGE:  cpu time    0.0164: real time    0.0164
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.0073: real time    0.0073
    STRESS:  cpu time    0.0853: real time    0.0853
    FORCOR:  cpu time    0.1018: real time    0.1018
    FORHAR:  cpu time    0.0236: real time    0.0237
    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)   -0.15434

 E6    (eV) :    -0.1059
 E8    (eV) :    -0.0484
 % E8        : 31.36
    FORVDW:  cpu time    0.0031: real time    0.0031

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.00596     3.00596     3.00596
  Ewald    1528.69653  1472.36206 -1765.74520     4.05963    -0.00000    -0.00000
  Hartree  1474.11771  1467.33513 -1460.49326     0.87794    -0.00000    -0.00000
  E(xc)     -28.99376   -29.11211   -30.24480     0.09918     0.00000    -0.00000
  Local   -3084.44138 -3027.73131  3122.85292    -5.28642    -0.00000     0.00000
  n-local    -4.53051    -3.72373    -4.37165     1.21128    -0.00000    -0.00000
  augment    -0.63038    -0.60676    -0.55509     0.00246     0.00000     0.00000
  Kinetic   113.60112   119.85086   135.51987    -9.68349    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.10316     0.37365    -0.00039    -0.14500    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.92845     1.75375    -0.03165    -8.86442     0.00000     0.00000
  in kB      13.60831    25.70470    -0.46383  -129.92554     0.00000     0.00000
  external pressure =       12.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.412E+02 -.234E+02 0.243E-07   -.429E+02 0.254E+02 -.235E-19   0.124E+01 -.248E+01 -.414E-24   0.249E-02 -.261E-03 0.852E-12
   -.412E+02 0.234E+02 -.243E-07   0.429E+02 -.254E+02 0.230E-19   -.124E+01 0.248E+01 0.000E+00   -.249E-02 0.261E-03 0.847E-12
 -----------------------------------------------------------------------------------------------
   0.211E-13 0.369E-13 0.156E-11   -.142E-13 0.711E-14 -.454E-21   -.222E-15 0.000E+00 -.414E-24   -.617E-15 -.315E-14 0.170E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.84392      0.66781     10.00000        -0.461855     -0.614265      0.000000
      2.31114      2.29999     10.00000         0.461855      0.614265      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -15.19681097 eV

  energy  without entropy=      -15.19681091  energy(sigma->0) =      -15.19681094
 
 d Force = 0.3792676E-02[-0.328E-03, 0.791E-02]  d Energy = 0.3840211E-02-0.475E-04
 d Force =-0.6159023E+00[-0.630E+00,-0.602E+00]  d Ewald  =-0.6158204E+00-0.820E-04


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


    POTLOK:  cpu time    0.0924: real time    0.0924


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




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


    WAVPRE:  cpu time    0.0161: real time    0.0161
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0023: real time    0.0023
     LOOP+:  cpu time    1.9703: real time    1.9706


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


    POTLOK:  cpu time    0.0987: real time    0.0988
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1402: real time    0.1403
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.2590: real time    0.2592

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2380150E-01  (-0.9464565E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1588588 magnetization 

 Broyden mixing:
  rms(total) = 0.66376E-01    rms(broyden)= 0.66333E-01
  rms(prec ) = 0.70379E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.89820548
  -Hartree energ DENC   =     -1480.98845068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.98973325
  PAW double counting   =       696.13629213     -697.46013627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.94845471
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06627264 eV

  energy without entropy =      -15.06627263  energy(sigma->0) =      -15.06627263


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




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


    POTLOK:  cpu time    0.0879: real time    0.0879
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1733: real time    0.1733
       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    0.2812: real time    0.2812

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2605401E-02  (-0.8590169E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1594167 magnetization 

 Broyden mixing:
  rms(total) = 0.35481E-01    rms(broyden)= 0.35477E-01
  rms(prec ) = 0.37679E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7347
  1.7347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.89820548
  -Hartree energ DENC   =     -1481.09018164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.99458306
  PAW double counting   =       705.15106008     -706.47731909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.84655328
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06366723 eV

  energy without entropy =      -15.06366723  energy(sigma->0) =      -15.06366723


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




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


    POTLOK:  cpu time    0.0983: real time    0.0983
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2049: real time    0.2049
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0193: real time    0.0193
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3256: real time    0.3257

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.3398356E-02  (-0.1243133E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1591642 magnetization 

 Broyden mixing:
  rms(total) = 0.59480E-02    rms(broyden)= 0.59463E-02
  rms(prec ) = 0.60850E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5061
  1.0181  1.9942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.89820548
  -Hartree energ DENC   =     -1481.25768701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.00287304
  PAW double counting   =       708.24805848     -709.57891788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.67933914
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06026888 eV

  energy without entropy =      -15.06026888  energy(sigma->0) =      -15.06026888


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




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


    POTLOK:  cpu time    0.1004: real time    0.1004
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2201: real time    0.2201
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0216: real time    0.0216
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3458: real time    0.3458

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1162847E-03  (-0.1157001E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1591155 magnetization 

 Broyden mixing:
  rms(total) = 0.35183E-02    rms(broyden)= 0.35179E-02
  rms(prec ) = 0.36057E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5895
  1.2088  1.3935  2.1662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.89820548
  -Hartree energ DENC   =     -1481.28350507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.00393809
  PAW double counting   =       708.68905064     -710.02039811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.65421434
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06038516 eV

  energy without entropy =      -15.06038516  energy(sigma->0) =      -15.06038516


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




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


    POTLOK:  cpu time    0.1053: real time    0.1053
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1952: real time    0.1952
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0229: real time    0.0229
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3276: real time    0.3276

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.1153107E-05  (-0.2787190E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1591124 magnetization 

 Broyden mixing:
  rms(total) = 0.94212E-03    rms(broyden)= 0.94209E-03
  rms(prec ) = 0.97050E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6103
  2.4757  1.7957  1.0849  1.0849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.89820548
  -Hartree energ DENC   =     -1481.29703202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.00417388
  PAW double counting   =       709.12964786     -710.46086197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.64105538
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06038401 eV

  energy without entropy =      -15.06038401  energy(sigma->0) =      -15.06038401


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




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


    POTLOK:  cpu time    0.1112: real time    0.1112
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2241: real time    0.2242
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.0234: real time    0.0234
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3629: real time    0.3631

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2075187E-05  (-0.4623742E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1591112 magnetization 

 Broyden mixing:
  rms(total) = 0.18270E-03    rms(broyden)= 0.18269E-03
  rms(prec ) = 0.20830E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7314
  2.4347  2.2530  1.8105  0.9929  1.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.89820548
  -Hartree energ DENC   =     -1481.30360352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.00414197
  PAW double counting   =       709.17558643     -710.50671698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.63453762
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06038608 eV

  energy without entropy =      -15.06038608  energy(sigma->0) =      -15.06038608


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




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


    POTLOK:  cpu time    0.1140: real time    0.1140
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2076: real time    0.2076
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0241: real time    0.0241
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3500: real time    0.3500

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.2368545E-05  (-0.4435931E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1591122 magnetization 

 Broyden mixing:
  rms(total) = 0.45760E-04    rms(broyden)= 0.45759E-04
  rms(prec ) = 0.81249E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6327
  2.5441  2.2747  1.6058  1.0137  1.0137  1.3439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.89820548
  -Hartree energ DENC   =     -1481.31061225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.00408392
  PAW double counting   =       709.04770828     -710.37881366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.62749838
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06038845 eV

  energy without entropy =      -15.06038845  energy(sigma->0) =      -15.06038845


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




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


    POTLOK:  cpu time    0.1133: real time    0.1133
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2479: real time    0.2479
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0295: real time    0.0295
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3950: real time    0.3950

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1055743E-05  (-0.3812261E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1591123 magnetization 

 Broyden mixing:
  rms(total) = 0.31143E-04    rms(broyden)= 0.31142E-04
  rms(prec ) = 0.63855E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8032
  3.1990  2.5382  1.9567  1.6283  0.9915  1.0600  1.2486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.89820548
  -Hartree energ DENC   =     -1481.31486323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.00412046
  PAW double counting   =       709.03675224     -710.36785694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.62328567
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06038951 eV

  energy without entropy =      -15.06038951  energy(sigma->0) =      -15.06038951


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1195: real time    0.1196
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1631: real time    0.1631
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0197: real time    0.0197
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3059: real time    0.3059

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3206477E-05  (-0.1701910E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1591107 magnetization 

 Broyden mixing:
  rms(total) = 0.41680E-04    rms(broyden)= 0.41680E-04
  rms(prec ) = 0.45736E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7610
  3.3454  2.4242  2.1950  1.5709  0.9548  1.0839  1.0839  1.4298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.89820548
  -Hartree energ DENC   =     -1481.33049967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.00425211
  PAW double counting   =       708.98965503     -710.32077069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.60777313
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06039272 eV

  energy without entropy =      -15.06039272  energy(sigma->0) =      -15.06039272


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.0966
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2010: real time    0.2010
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2984: real time    0.2984

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.5502608E-06  (-0.5103298E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1591107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.89820548
  -Hartree energ DENC   =     -1481.33302982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.00426791
  PAW double counting   =       709.00645636     -710.33756733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.60526403
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06039327 eV

  energy without entropy =      -15.06039327  energy(sigma->0) =      -15.06039327


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.8148       2 -58.8148
 
 
 
 E-fermi :  -2.2371     XC(G=0):  -2.1969     alpha+bet : -1.8337

 Fermi energy:        -2.2371453725

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.9224      2.00000
      2     -10.8942      2.00000
      3      -9.8930      2.00000
      4      -1.5070      0.00000
      5       0.9115      0.00000
      6       1.6508      0.00000
      7       1.9468      0.00000
      8       2.0763      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.1037      2.00000
      2     -13.7435      2.00000
      3      -6.4574      2.00000
      4      -6.1443      2.00000
      5      -1.7929      0.00000
      6       0.2755      0.00000
      7       4.9394      0.00000
      8       5.7176      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.3222      2.00000
      2     -13.1635      2.00000
      3     -11.4322      2.00000
      4      -3.8440      2.00000
      5      -3.4671      2.00000
      6      -0.2836      0.00000
      7       8.5347      0.00000
      8       9.7710      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7207      2.00000
      2      -9.8970      2.00000
      3      -8.6511      2.00000
      4      -7.3335      2.00000
      5       1.0928      0.00000
      6       2.5683      0.00000
      7       3.1913      0.00000
      8       3.6738      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.2956      2.00000
      2     -10.8281      2.00000
      3      -8.9283      2.00000
      4      -8.1906      2.00000
      5       3.0349      0.00000
      6       3.0353      0.00000
      7       3.9551      0.00000
      8       4.2769      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.8492      2.00000
      2     -15.6094      2.00000
      3      -7.2043      2.00000
      4      -2.7460      2.00000
      5      -1.4881      0.00000
      6       3.4974      0.00000
      7       4.3682      0.00000
      8       4.7215      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9790      2.00000
      2     -15.2985      2.00000
      3      -8.2308      2.00000
      4      -5.1808      2.00000
      5      -1.6550      0.00000
      6       2.1368      0.00000
      7       6.9268      0.00000
      8       7.3988      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.6225      2.00000
      2     -13.9120      2.00000
      3      -9.5261      2.00000
      4      -6.0299      2.00000
      5       0.8206      0.00000
      6       3.0927      0.00000
      7       7.0770      0.00000
      8       8.0163      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
 10.253  13.636  -0.002   0.000   0.000   0.009  -0.000  -0.002
 13.636  18.134  -0.003   0.000   0.000   0.011  -0.000  -0.003
 -0.002  -0.003  -4.384   0.000  -0.002   8.580  -0.000   0.004
  0.000   0.000   0.000  -4.375  -0.000  -0.000   8.565   0.000
  0.000   0.000  -0.002  -0.000  -4.388   0.004   0.000   8.584
  0.009   0.011   8.580  -0.000   0.004 -18.933   0.000  -0.008
 -0.000  -0.000  -0.000   8.565   0.000   0.000 -18.906  -0.000
 -0.002  -0.003   0.004   0.000   8.584  -0.008  -0.000 -18.930
 total augmentation occupancy for first ion, spin component:           1
  7.040  -3.030  -0.554   0.000   0.364  -0.077  -0.000   0.057
 -3.030   1.446   0.362   0.000  -0.217   0.038   0.000  -0.030
 -0.554   0.362   1.303   0.000  -0.012   0.102   0.000   0.015
  0.000   0.000   0.000   1.187  -0.000   0.000   0.064   0.000
  0.364  -0.217  -0.012  -0.000   1.910   0.014   0.000   0.178
 -0.077   0.038   0.102   0.000   0.014   0.010   0.000   0.002
 -0.000   0.000   0.000   0.064   0.000   0.000   0.004  -0.000
  0.057  -0.030   0.015   0.000   0.178   0.002  -0.000   0.019


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


    CHARGE:  cpu time    0.0174: real time    0.0174
    FORLOC:  cpu time    0.0027: real time    0.0027
    FORNL :  cpu time    0.0075: real time    0.0075
    STRESS:  cpu time    0.0870: real time    0.0870
    FORCOR:  cpu time    0.0891: real time    0.0891
    FORHAR:  cpu time    0.0227: real time    0.0227
    MIXING:  cpu time    0.0028: real time    0.0028
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.16083

 E6    (eV) :    -0.1104
 E8    (eV) :    -0.0504
 % E8        : 31.34
    FORVDW:  cpu time    0.0029: real time    0.0029

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.00596     3.00596     3.00596
  Ewald    1539.64089  1462.00244 -1765.74520    13.69441    -0.00000    -0.00000
  Hartree  1476.48267  1465.51992 -1460.66527     2.29448    -0.00000    -0.00000
  E(xc)     -28.98963   -29.18672   -30.27597     0.11858     0.00000     0.00000
  Local   -3096.27527 -3016.81347  3123.10166   -14.55284    -0.00000     0.00000
  n-local    -4.55609    -4.18113    -4.59924     1.13756     0.00000     0.00000
  augment    -0.65635    -0.61732    -0.56904    -0.00722    -0.00000    -0.00000
  Kinetic   111.69521   122.53650   135.71340   -10.71835     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.08013     0.42864    -0.00041    -0.11589     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.42752     2.69483    -0.03410    -8.14927     0.00000     0.00000
  in kB       6.26618    39.49808    -0.49986  -119.44353     0.00000     0.00000
  external pressure =       15.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.294E+02 -.282E+02 -.335E-08   -.300E+02 0.310E+02 -.434E-19   0.137E+01 -.285E+01 0.103E-23   -.119E-03 -.147E-03 0.258E-12
   -.294E+02 0.282E+02 0.335E-08   0.300E+02 -.310E+02 0.434E-19   -.137E+01 0.285E+01 0.827E-24   0.119E-03 0.147E-03 0.258E-12
 -----------------------------------------------------------------------------------------------
   -.865E-13 -.270E-12 -.747E-11   -.711E-14 0.711E-14 -.403E-22   0.000E+00 0.000E+00 0.186E-23   0.570E-15 -.105E-14 0.517E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.82369      0.63118     10.00000         0.810910     -0.194666      0.000000
      2.33138      2.33663     10.00000        -0.810910      0.194666      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -15.22122088 eV

  energy  without entropy=      -15.22122088  energy(sigma->0) =      -15.22122088
 
 d Force = 0.2257536E-01[-0.185E-01, 0.637E-01]  d Energy = 0.2440992E-01-0.183E-02
 d Force =-0.5914834E+00[-0.106E+01,-0.124E+00]  d Ewald  =-0.5847570E+00-0.673E-02


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


    POTLOK:  cpu time    0.0922: real time    0.0922


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.024410  1 .order   -0.022575   -0.063697    0.018546
  (g-gl).g = 0.749E-01      g.g   = 0.570E-01  gl.gl    = 0.499E+01
 g(Force)  = 0.570E-01   g(Stress)= 0.000E+00 ortho     =-0.179E-01
 gamma     =   0.01502
 trial     =   1.12305
 opt step  =   0.89418  (harmonic =   0.86980) maximal distance =0.02917095
 next E    =   -15.223095   (d E  =  -0.02628)


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


    WAVPRE:  cpu time    0.0152: real time    0.0152
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0023: real time    0.0023
     LOOP+:  cpu time    3.5948: real time    3.5953


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


    POTLOK:  cpu time    0.1008: real time    0.1009
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1441: real time    0.1441
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.2650: real time    0.2651

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.3825762E-02  (-0.4042164E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1581267 magnetization 

 Broyden mixing:
  rms(total) = 0.15016E-01    rms(broyden)= 0.15007E-01
  rms(prec ) = 0.15907E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.70260963
  -Hartree energ DENC   =     -1481.28284995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.99898363
  PAW double counting   =       709.02258857     -710.35368856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.45839995
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06421848 eV

  energy without entropy =      -15.06421848  energy(sigma->0) =      -15.06421848


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




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


    POTLOK:  cpu time    0.1025: real time    0.1025
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1794: real time    0.1794
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0278: real time    0.0279
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3131: real time    0.3133

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1324183E-03  (-0.4334581E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1582365 magnetization 

 Broyden mixing:
  rms(total) = 0.78284E-02    rms(broyden)= 0.78276E-02
  rms(prec ) = 0.83313E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5953
  1.5953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.70260963
  -Hartree energ DENC   =     -1481.24385892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.99717599
  PAW double counting   =       706.28623749     -707.61616202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.49662638
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06408606 eV

  energy without entropy =      -15.06408606  energy(sigma->0) =      -15.06408606


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




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


    POTLOK:  cpu time    0.0900: real time    0.0901
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1857: real time    0.1857
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0167: real time    0.0167
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.2951: real time    0.2952

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1742959E-03  (-0.5462502E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1582907 magnetization 

 Broyden mixing:
  rms(total) = 0.16889E-02    rms(broyden)= 0.16887E-02
  rms(prec ) = 0.17405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5111
  1.0392  1.9830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.70260963
  -Hartree energ DENC   =     -1481.21724787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.99592459
  PAW double counting   =       705.40062823     -706.72980889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.52255561
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06391176 eV

  energy without entropy =      -15.06391176  energy(sigma->0) =      -15.06391176


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




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


    POTLOK:  cpu time    0.0928: real time    0.0928
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1931: real time    0.1931
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3076: real time    0.3076

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.3232896E-05  (-0.6087323E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1582974 magnetization 

 Broyden mixing:
  rms(total) = 0.76329E-03    rms(broyden)= 0.76321E-03
  rms(prec ) = 0.78078E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6413
  1.0548  1.7934  2.0758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.70260963
  -Hartree energ DENC   =     -1481.20951231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.99561392
  PAW double counting   =       705.25223128     -706.58127674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.53011893
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06391500 eV

  energy without entropy =      -15.06391500  energy(sigma->0) =      -15.06391500


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




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


    POTLOK:  cpu time    0.0968: real time    0.0968
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1921: real time    0.1921
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2900: real time    0.2900

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2321846E-06  (-0.2573718E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1582974 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1235.70260963
  -Hartree energ DENC   =     -1481.20484047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.99549801
  PAW double counting   =       705.25440084     -706.58346397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.53465742
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06391523 eV

  energy without entropy =      -15.06391523  energy(sigma->0) =      -15.06391523


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.8159       2 -58.8159
 
 
 
 E-fermi :  -2.3435     XC(G=0):  -2.1602     alpha+bet : -1.8337

 Fermi energy:        -2.3435215611

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.9267      2.00000
      2     -10.7683      2.00000
      3      -9.8884      2.00000
      4      -1.6929      0.00000
      5       0.9416      0.00000
      6       1.7233      0.00000
      7       1.9756      0.00000
      8       2.1528      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.1121      2.00000
      2     -13.6477      2.00000
      3      -6.4621      2.00000
      4      -6.3060      2.00000
      5      -1.6852      0.00000
      6       0.3034      0.00000
      7       4.9624      0.00000
      8       5.7863      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.3210      2.00000
      2     -13.0408      2.00000
      3     -11.5721      2.00000
      4      -3.7995      2.00000
      5      -3.4050      2.00000
      6      -0.3356      0.00000
      7       8.5700      0.00000
      8       9.7896      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7247      2.00000
      2      -9.7562      2.00000
      3      -8.6354      2.00000
      4      -7.4197      2.00000
      5       1.0657      0.00000
      6       2.5885      0.00000
      7       3.2439      0.00000
      8       3.6506      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.2982      2.00000
      2     -10.7278      2.00000
      3      -8.9839      2.00000
      4      -8.1728      2.00000
      5       3.0050      0.00000
      6       3.0557      0.00000
      7       4.0127      0.00000
      8       4.2599      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.8606      2.00000
      2     -15.5319      2.00000
      3      -7.2266      2.00000
      4      -2.8593      2.00000
      5      -1.4381      0.00000
      6       3.5712      0.00000
      7       4.4371      0.00000
      8       4.7936      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9988      2.00000
      2     -15.2126      2.00000
      3      -8.3106      2.00000
      4      -5.1980      2.00000
      5      -1.6109      0.00000
      6       2.2203      0.00000
      7       6.9628      0.00000
      8       7.4450      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.6025      2.00000
      2     -13.9883      2.00000
      3      -9.4134      2.00000
      4      -5.9673      2.00000
      5       0.6916      0.00000
      6       3.1489      0.00000
      7       7.0741      0.00000
      8       8.0325      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
 10.253  13.636  -0.002   0.000   0.000   0.008  -0.000  -0.003
 13.636  18.134  -0.003   0.000   0.000   0.011  -0.000  -0.003
 -0.002  -0.003  -4.384  -0.000  -0.001   8.581   0.000   0.003
  0.000   0.000  -0.000  -4.375   0.000   0.000   8.565  -0.000
  0.000   0.000  -0.001   0.000  -4.388   0.003  -0.000   8.584
  0.008   0.011   8.581   0.000   0.003 -18.935  -0.000  -0.008
 -0.000  -0.000   0.000   8.565  -0.000  -0.000 -18.908   0.000
 -0.003  -0.003   0.003  -0.000   8.584  -0.008   0.000 -18.931
 total augmentation occupancy for first ion, spin component:           1
  7.007  -3.014  -0.536   0.000   0.406  -0.075   0.000   0.063
 -3.014   1.442   0.350   0.000  -0.240   0.037   0.000  -0.033
 -0.536   0.350   1.305   0.000  -0.026   0.103   0.000   0.013
  0.000   0.000   0.000   1.186   0.000   0.000   0.064   0.000
  0.406  -0.240  -0.026   0.000   1.899   0.013   0.000   0.176
 -0.075   0.037   0.103   0.000   0.013   0.010   0.000   0.002
  0.000   0.000   0.000   0.064   0.000   0.000   0.004   0.000
  0.063  -0.033   0.013   0.000   0.176   0.002   0.000   0.018


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


    CHARGE:  cpu time    0.0209: real time    0.0209
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.0099: real time    0.0099
    STRESS:  cpu time    0.1175: real time    0.1175
    FORCOR:  cpu time    0.1062: real time    0.1062
    FORHAR:  cpu time    0.0264: real time    0.0264
    MIXING:  cpu time    0.0035: real time    0.0035
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.15915

 E6    (eV) :    -0.1093
 E8    (eV) :    -0.0499
 % E8        : 31.34
    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     3.00596     3.00596     3.00596
  Ewald    1537.47007  1463.97766 -1765.74520    11.69292    -0.00000    -0.00000
  Hartree  1475.98143  1465.83712 -1460.62424     2.01391    -0.00000    -0.00000
  E(xc)     -28.98675   -29.16781   -30.26602     0.11473     0.00000    -0.00000
  Local   -3093.92348 -3018.87268  3123.06031   -12.66051    -0.00000     0.00000
  n-local    -4.55059    -4.07844    -4.54566     1.15631    -0.00000    -0.00000
  augment    -0.64978    -0.61434    -0.56571    -0.00491     0.00000     0.00000
  Kinetic   112.04678   121.96349   135.64609   -10.52025     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.08837     0.42430    -0.00040    -0.12476    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.48202     2.47526    -0.03487    -8.33255     0.00000     0.00000
  in kB       7.06489    36.27977    -0.51102  -122.12992     0.00000     0.00000
  external pressure =       14.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.321E+02 -.273E+02 -.133E-07   -.329E+02 0.299E+02 -.122E-19   0.132E+01 -.278E+01 -.372E-23   -.394E-03 -.689E-04 -.139E-11
   -.321E+02 0.273E+02 0.133E-07   0.329E+02 -.299E+02 0.121E-19   -.132E+01 0.278E+01 0.165E-23   0.394E-03 0.689E-04 -.139E-11
 -----------------------------------------------------------------------------------------------
   -.154E-12 -.263E-12 0.230E-11   -.142E-13 0.711E-14 -.115E-21   0.000E+00 0.444E-15 -.207E-23   -.978E-16 0.407E-15 -.277E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.82781      0.63864     10.00000         0.522916     -0.291678     -0.000000
      2.32725      2.32917     10.00000        -0.522916      0.291678      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -15.22306333 eV

  energy  without entropy=      -15.22306333  energy(sigma->0) =      -15.22306333
 
 d Force = 0.1867810E-02[-0.438E-04, 0.378E-02]  d Energy = 0.1842449E-02 0.254E-04
 d Force = 0.1956635E+00[ 0.176E+00, 0.216E+00]  d Ewald  = 0.1955959E+00 0.677E-04


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


    POTLOK:  cpu time    0.1080: real time    0.1080


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




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


    WAVPRE:  cpu time    0.0195: real time    0.0195
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0032: real time    0.0032
     LOOP+:  cpu time    1.8951: real time    1.8954


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


    POTLOK:  cpu time    0.1059: real time    0.1059
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1705: real time    0.1705
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0232: real time    0.0232
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3033: real time    0.3033

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.3667182E-01  (-0.6850370E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1661769 magnetization 

 Broyden mixing:
  rms(total) = 0.55128E-01    rms(broyden)= 0.55109E-01
  rms(prec ) = 0.57796E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1238.78929828
  -Hartree energ DENC   =     -1482.34841731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.07529522
  PAW double counting   =       705.25981006     -706.58887692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.52089066
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.02724318 eV

  energy without entropy =      -15.02724318  energy(sigma->0) =      -15.02724318


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




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


    POTLOK:  cpu time    0.1088: real time    0.1088
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2098: real time    0.2098
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0232: real time    0.0232
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3458: real time    0.3458

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.7780603E-03  (-0.4799203E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1669491 magnetization 

 Broyden mixing:
  rms(total) = 0.31744E-01    rms(broyden)= 0.31742E-01
  rms(prec ) = 0.33305E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0400
  2.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1238.78929828
  -Hartree energ DENC   =     -1482.94304504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.10456505
  PAW double counting   =       725.24012428     -726.58033575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.94361008
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.02646512 eV

  energy without entropy =      -15.02646512  energy(sigma->0) =      -15.02646512


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




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


    POTLOK:  cpu time    0.1070: real time    0.1070
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2194: real time    0.2194
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0246: real time    0.0246
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3551: real time    0.3551

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.2080976E-02  (-0.8806639E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1661154 magnetization 

 Broyden mixing:
  rms(total) = 0.66790E-02    rms(broyden)= 0.66782E-02
  rms(prec ) = 0.68378E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5323
  0.8576  2.2071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1238.78929828
  -Hartree energ DENC   =     -1483.68312129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13961124
  PAW double counting   =       748.61054688     -749.96576713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.22149028
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.02438414 eV

  energy without entropy =      -15.02438414  energy(sigma->0) =      -15.02438414


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




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


    POTLOK:  cpu time    0.1122: real time    0.1122
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2617: real time    0.2617
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0193: real time    0.0193
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3968: real time    0.3968

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1765378E-04  (-0.2163174E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1660536 magnetization 

 Broyden mixing:
  rms(total) = 0.38982E-02    rms(broyden)= 0.38981E-02
  rms(prec ) = 0.40578E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6403
  2.2855  1.1254  1.5102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1238.78929828
  -Hartree energ DENC   =     -1483.71047223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13963317
  PAW double counting   =       751.78970753     -753.14464736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.19445934
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.02440179 eV

  energy without entropy =      -15.02440179  energy(sigma->0) =      -15.02440179


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




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


    POTLOK:  cpu time    0.0960: real time    0.0960
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1770: real time    0.1770
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0171: real time    0.0171
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2932: real time    0.2932

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4499864E-06  (-0.3591144E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1661013 magnetization 

 Broyden mixing:
  rms(total) = 0.82573E-03    rms(broyden)= 0.82571E-03
  rms(prec ) = 0.96543E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6204
  2.4995  1.8861  1.0109  1.0849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1238.78929828
  -Hartree energ DENC   =     -1483.72755747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13819223
  PAW double counting   =       754.15808577     -755.51175784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.17720046
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.02440134 eV

  energy without entropy =      -15.02440134  energy(sigma->0) =      -15.02440134


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




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


    POTLOK:  cpu time    0.0866: real time    0.0866
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1718: real time    0.1718
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2788: real time    0.2788

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9593163E-05  (-0.3541867E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1661096 magnetization 

 Broyden mixing:
  rms(total) = 0.33552E-03    rms(broyden)= 0.33550E-03
  rms(prec ) = 0.49779E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5542
  2.1548  2.1548  1.4770  1.1198  0.8646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1238.78929828
  -Hartree energ DENC   =     -1483.75699294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13817046
  PAW double counting   =       754.78044178     -756.13382606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.14804061
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.02441094 eV

  energy without entropy =      -15.02441093  energy(sigma->0) =      -15.02441094


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




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


    POTLOK:  cpu time    0.0897: real time    0.0897
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1598: real time    0.1599
       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    0.2698: real time    0.2700

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.1283854E-04  (-0.1199497E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1661080 magnetization 

 Broyden mixing:
  rms(total) = 0.20628E-03    rms(broyden)= 0.20628E-03
  rms(prec ) = 0.32018E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6927
  2.9140  2.2750  1.7621  0.9310  1.0422  1.2318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1238.78929828
  -Hartree energ DENC   =     -1483.80424994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13864527
  PAW double counting   =       754.31025691     -755.66366500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.10124744
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.02442378 eV

  energy without entropy =      -15.02442377  energy(sigma->0) =      -15.02442377


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.0877
    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    0.0173: real time    0.0173
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.2556: real time    0.2556

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.7822729E-05  (-0.8399790E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1661039 magnetization 

 Broyden mixing:
  rms(total) = 0.11559E-03    rms(broyden)= 0.11559E-03
  rms(prec ) = 0.18857E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0906
  5.0134  2.6033  2.0674  1.8581  1.1217  0.9284  1.0422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1238.78929828
  -Hartree energ DENC   =     -1483.84410235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13906374
  PAW double counting   =       754.43489973     -755.78830888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.06182027
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.02443160 eV

  energy without entropy =      -15.02443160  energy(sigma->0) =      -15.02443160


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.0906
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1498: real time    0.1498
       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    0.2608: real time    0.2608

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1224778E-04  (-0.1061419E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1661007 magnetization 

 Broyden mixing:
  rms(total) = 0.66019E-04    rms(broyden)= 0.66014E-04
  rms(prec ) = 0.83514E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0728
  5.8461  2.6130  2.1245  1.7695  1.3015  0.8833  0.9862  1.0581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1238.78929828
  -Hartree energ DENC   =     -1483.88827645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13936767
  PAW double counting   =       754.41274985     -755.76613024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.01799111
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.02444385 eV

  energy without entropy =      -15.02444384  energy(sigma->0) =      -15.02444385


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




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


    POTLOK:  cpu time    0.0887: real time    0.0887
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1939: real time    0.1939
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0173: real time    0.0173
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3031: real time    0.3031

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2904030E-05  (-0.2257150E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1660999 magnetization 

 Broyden mixing:
  rms(total) = 0.36931E-04    rms(broyden)= 0.36929E-04
  rms(prec ) = 0.51967E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3832
  7.3946  3.4728  2.6085  2.0520  1.7489  1.2137  0.9133  0.9937  1.0518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1238.78929828
  -Hartree energ DENC   =     -1483.89302155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13938436
  PAW double counting   =       754.44738406     -755.80076582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.01326423
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.02444675 eV

  energy without entropy =      -15.02444675  energy(sigma->0) =      -15.02444675


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.0893
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1841: real time    0.1841
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0193: real time    0.0193
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.2963: real time    0.2963

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.4098542E-05  (-0.1039256E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1661004 magnetization 

 Broyden mixing:
  rms(total) = 0.37320E-04    rms(broyden)= 0.37320E-04
  rms(prec ) = 0.38941E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2539
  7.3607  3.5198  2.5605  2.0317  1.7843  1.2998  0.9410  0.9807  0.9807  1.0793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1238.78929828
  -Hartree energ DENC   =     -1483.89816868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13934044
  PAW double counting   =       754.51603272     -755.86939838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.00809338
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.02445085 eV

  energy without entropy =      -15.02445085  energy(sigma->0) =      -15.02445085


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1029
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2406: real time    0.2406
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3445: real time    0.3445

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.5290411E-06  (-0.5298771E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1661004 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1238.78929828
  -Hartree energ DENC   =     -1483.89886341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13934881
  PAW double counting   =       754.49105636     -755.84442989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.00739968
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.02445138 eV

  energy without entropy =      -15.02445138  energy(sigma->0) =      -15.02445138


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7291       2 -58.7291
 
 
 
 E-fermi :  -2.0829     XC(G=0):  -2.1774     alpha+bet : -1.8337

 Fermi energy:        -2.0828867469

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.9085      2.00000
      2     -11.2002      2.00000
      3      -9.9203      2.00000
      4      -0.9913      0.00000
      5       0.8731      0.00000
      6       1.6557      0.00000
      7       1.6681      0.00000
      8       2.0108      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.1763      2.00000
      2     -13.8491      2.00000
      3      -6.4760      2.00000
      4      -5.9831      2.00000
      5      -1.6898      0.00000
      6       0.2982      0.00000
      7       4.9468      0.00000
      8       5.7434      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.5452      2.00000
      2     -13.3003      2.00000
      3     -11.1681      2.00000
      4      -3.9743      2.00000
      5      -3.2174      2.00000
      6      -0.1471      0.00000
      7       8.6015      0.00000
      8       9.7646      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7245      2.00000
      2     -10.1780      2.00000
      3      -8.7109      2.00000
      4      -7.3660      2.00000
      5       1.3442      0.00000
      6       2.5950      0.00000
      7       3.2064      0.00000
      8       3.6458      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.2960      2.00000
      2     -11.2220      2.00000
      3      -8.7211      2.00000
      4      -8.2848      2.00000
      5       3.0499      0.00000
      6       3.4219      0.00000
      7       4.0432      0.00000
      8       4.2506      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.8983      2.00000
      2     -15.6768      2.00000
      3      -7.2410      2.00000
      4      -2.4759      2.00000
      5      -1.3778      0.00000
      6       3.2681      0.00000
      7       4.2455      0.00000
      8       4.7431      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.0770      2.00000
      2     -15.3837      2.00000
      3      -8.0424      2.00000
      4      -5.3211      2.00000
      5      -1.4327      0.00000
      6       2.2163      0.00000
      7       6.9218      0.00000
      8       7.3875      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.7418      2.00000
      2     -13.6531      2.00000
      3     -10.0188      2.00000
      4      -6.2779      2.00000
      5       1.4457      0.00000
      6       3.4545      0.00000
      7       7.1683      0.00000
      8       8.0419      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
 10.252  13.634  -0.003   0.000   0.001   0.011  -0.000  -0.005
 13.634  18.131  -0.004   0.000   0.001   0.014  -0.000  -0.007
 -0.003  -0.004  -4.376  -0.000  -0.001   8.563   0.000   0.003
  0.000   0.000  -0.000  -4.367   0.000   0.000   8.548  -0.000
  0.001   0.001  -0.001   0.000  -4.385   0.003  -0.000   8.574
  0.011   0.014   8.563   0.000   0.003 -18.895  -0.000  -0.008
 -0.000  -0.000   0.000   8.548  -0.000  -0.000 -18.869   0.000
 -0.005  -0.007   0.003  -0.000   8.574  -0.008   0.000 -18.904
 total augmentation occupancy for first ion, spin component:           1
  7.410  -3.223  -0.574   0.000   0.478  -0.080  -0.000   0.072
 -3.223   1.532   0.374  -0.000  -0.272   0.039   0.000  -0.037
 -0.574   0.374   1.293   0.000  -0.026   0.098   0.000   0.013
  0.000  -0.000   0.000   1.214   0.000   0.000   0.068   0.000
  0.478  -0.272  -0.026   0.000   2.011   0.013   0.000   0.192
 -0.080   0.039   0.098   0.000   0.013   0.010  -0.000   0.002
 -0.000   0.000   0.000   0.068   0.000  -0.000   0.004   0.000
  0.072  -0.037   0.013   0.000   0.192   0.002   0.000   0.021


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


    CHARGE:  cpu time    0.0223: real time    0.0223
    FORLOC:  cpu time    0.0037: real time    0.0037
    FORNL :  cpu time    0.0103: real time    0.0103
    STRESS:  cpu time    0.1193: real time    0.1193
    FORCOR:  cpu time    0.1091: real time    0.1091
    FORHAR:  cpu time    0.0259: real time    0.0259
    MIXING:  cpu time    0.0035: real time    0.0035
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.16820

 E6    (eV) :    -0.1155
 E8    (eV) :    -0.0527
 % E8        : 31.34
    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     3.00596     3.00596     3.00596
  Ewald    1551.69165  1452.84278 -1765.74520    12.41905    -0.00000    -0.00000
  Hartree  1479.11056  1465.53359 -1460.74325     2.28290    -0.00000    -0.00000
  E(xc)     -29.11959   -29.37720   -30.42876     0.11317    -0.00000     0.00000
  Local   -3107.88188 -3009.19231  3122.73766   -13.58911    -0.00000     0.00000
  n-local    -4.79530    -4.66433    -5.00305     1.17761    -0.00000     0.00000
  augment    -0.72222    -0.64464    -0.59546    -0.00463     0.00000     0.00000
  Kinetic   111.25407   125.28978   136.73724   -10.42672     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.00367     0.34466    -0.00043    -0.07164     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       2.54693     3.13830    -0.03528    -8.09937     0.00000     0.00000
  in kB      37.33022    45.99791    -0.51704  -118.71223     0.00000     0.00000
  external pressure =       27.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.351E+02 -.283E+02 0.510E-08   -.373E+02 0.319E+02 -.101E-19   0.526E+00 -.277E+01 -.414E-24   0.349E-04 0.767E-05 0.870E-13
   -.351E+02 0.283E+02 -.511E-08   0.373E+02 -.319E+02 0.103E-19   -.526E+00 0.277E+01 0.724E-24   -.349E-04 -.767E-05 0.877E-13
 -----------------------------------------------------------------------------------------------
   -.886E-13 0.555E-13 -.120E-10   -.142E-13 0.711E-14 0.279E-21   -.111E-15 0.000E+00 0.310E-24   -.691E-15 0.656E-16 0.175E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.83980      0.60253     10.00000        -1.693665      0.747033      0.000000
      2.31526      2.36527     10.00000         1.693665     -0.747033     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -15.19264837 eV

  energy  without entropy=      -15.19264837  energy(sigma->0) =      -15.19264837
 
 d Force =-0.3047984E-01[-0.946E-01, 0.336E-01]  d Energy =-0.3041496E-01-0.649E-04
 d Force =-0.3075208E+01[-0.320E+01,-0.295E+01]  d Ewald  =-0.3086689E+01 0.115E-01


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


    POTLOK:  cpu time    0.1115: real time    0.1115


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


 Conjugate gradient step on ions:
 trial-energy change:    0.030415  1 .order    0.030480   -0.033604    0.094564
  (g-gl).g = 0.406E-01      g.g   = 0.346E-01  gl.gl    = 0.570E-01
 g(Force)  = 0.346E-01   g(Stress)= 0.000E+00 ortho     = 0.191E-03
 gamma     =   0.71256
 trial     =   0.96764
 opt step  =   0.25427  (harmonic =   0.25370) maximal distance =0.00948873
 next E    =   -15.227480   (d E  =  -0.00442)


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


    WAVPRE:  cpu time    0.0194: real time    0.0194
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0032: real time    0.0032
     LOOP+:  cpu time    4.1368: real time    4.1370


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


    POTLOK:  cpu time    0.1116: real time    0.1117
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1814: real time    0.1814
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0344: real time    0.0345
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3327: real time    0.3327

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4298213E-01  (-0.3726785E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1595329 magnetization 

 Broyden mixing:
  rms(total) = 0.41247E-01    rms(broyden)= 0.41232E-01
  rms(prec ) = 0.43399E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.48817049
  -Hartree energ DENC   =     -1483.02709832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.07881400
  PAW double counting   =       754.47376674     -755.82714446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.56047958
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06743298 eV

  energy without entropy =      -15.06743298  energy(sigma->0) =      -15.06743298


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




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


    POTLOK:  cpu time    0.1267: real time    0.1267
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2328: real time    0.2328
       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    0.3879: real time    0.3879

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.5209924E-03  (-0.2930589E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1597702 magnetization 

 Broyden mixing:
  rms(total) = 0.23302E-01    rms(broyden)= 0.23301E-01
  rms(prec ) = 0.24348E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9459
  1.9459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.48817049
  -Hartree energ DENC   =     -1482.53896181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.05502035
  PAW double counting   =       739.64991146     -740.99310818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.03448244
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06691199 eV

  energy without entropy =      -15.06691199  energy(sigma->0) =      -15.06691199


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




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


    POTLOK:  cpu time    0.1098: real time    0.1098
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2762: real time    0.2763
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0219: real time    0.0219
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.4116: real time    0.4117

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1023526E-02  (-0.3742979E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1602646 magnetization 

 Broyden mixing:
  rms(total) = 0.50420E-02    rms(broyden)= 0.50413E-02
  rms(prec ) = 0.51376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6025
  1.0281  2.1768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.48817049
  -Hartree energ DENC   =     -1482.08664913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03399693
  PAW double counting   =       722.63479904     -723.96925041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.47349352
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06588846 eV

  energy without entropy =      -15.06588846  energy(sigma->0) =      -15.06588846


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




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


    POTLOK:  cpu time    0.1002: real time    0.1002
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1937: real time    0.1937
       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    0.3160: real time    0.3160

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2326377E-04  (-0.1278498E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1603390 magnetization 

 Broyden mixing:
  rms(total) = 0.22516E-02    rms(broyden)= 0.22515E-02
  rms(prec ) = 0.23534E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6881
  1.0483  2.2503  1.7657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.48817049
  -Hartree energ DENC   =     -1482.04445874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03312684
  PAW double counting   =       719.26330939     -720.59767451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.51492335
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06591173 eV

  energy without entropy =      -15.06591173  energy(sigma->0) =      -15.06591173


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




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


    POTLOK:  cpu time    0.0872: real time    0.0872
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1693: real time    0.1693
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2765: real time    0.2765

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1702353E-04  (-0.1259597E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1603200 magnetization 

 Broyden mixing:
  rms(total) = 0.39644E-03    rms(broyden)= 0.39644E-03
  rms(prec ) = 0.52939E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6465
  2.4199  1.0160  1.2510  1.8990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.48817049
  -Hartree energ DENC   =     -1482.02362782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03372081
  PAW double counting   =       717.71979435     -719.05487807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.53564665
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06592875 eV

  energy without entropy =      -15.06592875  energy(sigma->0) =      -15.06592875


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




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


    POTLOK:  cpu time    0.0873: real time    0.0873
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1823: real time    0.1823
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2897: real time    0.2897

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.9264512E-05  (-0.1192554E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1603191 magnetization 

 Broyden mixing:
  rms(total) = 0.22935E-03    rms(broyden)= 0.22935E-03
  rms(prec ) = 0.35579E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8653
  2.6875  2.6875  0.9573  1.0916  1.9026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.48817049
  -Hartree energ DENC   =     -1481.99843804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03347081
  PAW double counting   =       717.49668233     -718.83185104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.56051070
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06593801 eV

  energy without entropy =      -15.06593801  energy(sigma->0) =      -15.06593801


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




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


    POTLOK:  cpu time    0.0835: real time    0.0835
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1633: real time    0.1633
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2675: real time    0.2675

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1547031E-04  (-0.3370402E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1603243 magnetization 

 Broyden mixing:
  rms(total) = 0.24709E-03    rms(broyden)= 0.24709E-03
  rms(prec ) = 0.28051E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7221
  2.9421  2.3122  1.7488  0.9968  0.9968  1.3356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.48817049
  -Hartree energ DENC   =     -1481.93983524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03276011
  PAW double counting   =       717.91146607     -719.24661481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.61843826
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06595348 eV

  energy without entropy =      -15.06595348  energy(sigma->0) =      -15.06595348


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.0862
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1863: real time    0.1863
       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    0.2926: real time    0.2926

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1886836E-05  (-0.1124343E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1603247 magnetization 

 Broyden mixing:
  rms(total) = 0.10427E-03    rms(broyden)= 0.10427E-03
  rms(prec ) = 0.14969E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1297
  5.1297  2.5910  2.1633  1.8657  0.9768  1.0907  1.0907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.48817049
  -Hartree energ DENC   =     -1481.93154211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03273209
  PAW double counting   =       717.73350542     -719.06869193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.62666748
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06595537 eV

  energy without entropy =      -15.06595537  energy(sigma->0) =      -15.06595537


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.0828
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1521: real time    0.1521
       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    0.2560: real time    0.2560

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.5071246E-05  (-0.1047755E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1603263 magnetization 

 Broyden mixing:
  rms(total) = 0.39989E-04    rms(broyden)= 0.39987E-04
  rms(prec ) = 0.54236E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1080
  5.9233  2.6207  2.1916  1.7826  1.3857  0.9042  1.0538  1.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.48817049
  -Hartree energ DENC   =     -1481.89978341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03250837
  PAW double counting   =       717.72462454     -719.05982686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.65819172
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06596044 eV

  energy without entropy =      -15.06596044  energy(sigma->0) =      -15.06596044


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.0869
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2228: real time    0.2230
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3105: real time    0.3107

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.5318533E-06  (-0.2411634E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1603263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.48817049
  -Hartree energ DENC   =     -1481.89611741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03249638
  PAW double counting   =       717.70497664     -719.04017633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.66184889
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06596097 eV

  energy without entropy =      -15.06596097  energy(sigma->0) =      -15.06596097


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7924       2 -58.7924
 
 
 
 E-fermi :  -2.2334     XC(G=0):  -2.1640     alpha+bet : -1.8337

 Fermi energy:        -2.2334358920

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.9227      2.00000
      2     -10.8784      2.00000
      3      -9.8963      2.00000
      4      -1.5036      0.00000
      5       0.9265      0.00000
      6       1.7013      0.00000
      7       1.9384      0.00000
      8       2.0514      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.1296      2.00000
      2     -13.7008      2.00000
      3      -6.4643      2.00000
      4      -6.2251      2.00000
      5      -1.6836      0.00000
      6       0.3001      0.00000
      7       4.9512      0.00000
      8       5.7669      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.3833      2.00000
      2     -13.1115      2.00000
      3     -11.4633      2.00000
      4      -3.8432      2.00000
      5      -3.3529      2.00000
      6      -0.2889      0.00000
      7       8.5773      0.00000
      8       9.7772      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7256      2.00000
      2      -9.8533      2.00000
      3      -8.6546      2.00000
      4      -7.4156      2.00000
      5       1.1358      0.00000
      6       2.5821      0.00000
      7       3.2263      0.00000
      8       3.6457      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.2984      2.00000
      2     -10.8570      2.00000
      3      -8.9129      2.00000
      4      -8.2020      2.00000
      5       3.0468      0.00000
      6       3.1202      0.00000
      7       4.0053      0.00000
      8       4.2549      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.8706      2.00000
      2     -15.5705      2.00000
      3      -7.2295      2.00000
      4      -2.7699      2.00000
      5      -1.4228      0.00000
      6       3.5007      0.00000
      7       4.3726      0.00000
      8       4.7726      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.0187      2.00000
      2     -15.2598      2.00000
      3      -8.2421      2.00000
      4      -5.2296      2.00000
      5      -1.5642      0.00000
      6       2.2175      0.00000
      7       6.9447      0.00000
      8       7.4203      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.6431      2.00000
      2     -13.8951      2.00000
      3      -9.5755      2.00000
      4      -6.0521      2.00000
      5       0.8890      0.00000
      6       3.2323      0.00000
      7       7.1016      0.00000
      8       8.0305      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
 10.253  13.635  -0.002  -0.000   0.000   0.009   0.000  -0.003
 13.635  18.133  -0.003  -0.000   0.001   0.012   0.000  -0.004
 -0.002  -0.003  -4.382  -0.000  -0.001   8.576   0.000   0.003
 -0.000  -0.000  -0.000  -4.373   0.000   0.000   8.561  -0.000
  0.000   0.001  -0.001   0.000  -4.387   0.003  -0.000   8.581
  0.009   0.012   8.576   0.000   0.003 -18.925  -0.000  -0.008
  0.000   0.000   0.000   8.561  -0.000  -0.000 -18.897   0.000
 -0.003  -0.004   0.003  -0.000   8.581  -0.008   0.000 -18.924
 total augmentation occupancy for first ion, spin component:           1
  7.110  -3.067  -0.549   0.000   0.423  -0.077   0.000   0.065
 -3.067   1.465   0.358   0.000  -0.248   0.038  -0.000  -0.034
 -0.549   0.358   1.301   0.000  -0.027   0.101   0.000   0.013
  0.000   0.000   0.000   1.193   0.000  -0.000   0.065  -0.000
  0.423  -0.248  -0.027   0.000   1.929   0.013  -0.000   0.180
 -0.077   0.038   0.101  -0.000   0.013   0.010   0.000   0.002
  0.000  -0.000   0.000   0.065  -0.000   0.000   0.004   0.000
  0.065  -0.034   0.013  -0.000   0.180   0.002   0.000   0.019


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


    CHARGE:  cpu time    0.0184: real time    0.0184
    FORLOC:  cpu time    0.0029: real time    0.0029
    FORNL :  cpu time    0.0080: real time    0.0080
    STRESS:  cpu time    0.0995: real time    0.0995
    FORCOR:  cpu time    0.1013: real time    0.1013
    FORHAR:  cpu time    0.0256: real time    0.0256
    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)   -0.16154

 E6    (eV) :    -0.1109
 E8    (eV) :    -0.0506
 % E8        : 31.34
    FORVDW:  cpu time    0.0034: real time    0.0034

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.00596     3.00596     3.00596
  Ewald    1541.16060  1461.07269 -1765.74520    11.80861     0.00000     0.00000
  Hartree  1476.79714  1465.74896 -1460.65527     2.07912    -0.00000    -0.00000
  E(xc)     -29.02093   -29.22180   -30.30790     0.11436     0.00000    -0.00000
  Local   -3097.58943 -3016.31540  3122.98016   -12.83649    -0.00000     0.00000
  n-local    -4.62171    -4.22842    -4.66466     1.16291    -0.00000    -0.00000
  augment    -0.66769    -0.62244    -0.57348    -0.00477    -0.00000    -0.00000
  Kinetic   111.83526   122.81607   135.92669   -10.50087     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.06997     0.41874    -0.00041    -0.11162    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.96917     2.67435    -0.03412    -8.28875     0.00000     0.00000
  in kB      14.20514    39.19778    -0.50004  -121.48796     0.00000     0.00000
  external pressure =       17.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.328E+02 -.278E+02 0.832E-08   -.340E+02 0.307E+02 0.608E-19   0.113E+01 -.278E+01 0.258E-25   -.774E-05 0.103E-03 -.137E-12
   -.328E+02 0.278E+02 -.832E-08   0.340E+02 -.307E+02 -.610E-19   -.113E+01 0.278E+01 -.162E-26   0.774E-05 -.103E-03 -.138E-12
 -----------------------------------------------------------------------------------------------
   0.181E-13 -.111E-12 0.237E-11   -.142E-13 0.711E-14 -.223E-21   -.444E-15 0.000E+00 0.242E-25   -.215E-15 0.159E-16 -.275E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.83097      0.62915     10.00000        -0.015789     -0.006155     -0.000000
      2.32410      2.33865     10.00000         0.015789      0.006155      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -15.22749986 eV

  energy  without entropy=      -15.22749986  energy(sigma->0) =      -15.22749986
 
 d Force = 0.3483303E-01[-0.486E-04, 0.697E-01]  d Energy = 0.3485149E-01-0.185E-04
 d Force = 0.2296463E+01[ 0.223E+01, 0.236E+01]  d Ewald  = 0.2301128E+01-0.466E-02


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


    POTLOK:  cpu time    0.1016: real time    0.1016


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




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


    WAVPRE:  cpu time    0.0187: real time    0.0187
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    3.5283: real time    3.5286


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


    POTLOK:  cpu time    0.0989: real time    0.0989
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1998: real time    0.1998
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0241: real time    0.0241
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3265: real time    0.3265

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.1845539E-03  (-0.4759627E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1604294 magnetization 

 Broyden mixing:
  rms(total) = 0.15814E-02    rms(broyden)= 0.15804E-02
  rms(prec ) = 0.16761E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.50932473
  -Hartree energ DENC   =     -1481.89855447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03309193
  PAW double counting   =       717.66637293     -719.00157946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.68096970
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06577589 eV

  energy without entropy =      -15.06577589  energy(sigma->0) =      -15.06577589


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




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


    POTLOK:  cpu time    0.1065: real time    0.1065
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2439: real time    0.2439
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0249: real time    0.0250
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3792: real time    0.3792

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1247630E-05  (-0.5031492E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1604216 magnetization 

 Broyden mixing:
  rms(total) = 0.84823E-03    rms(broyden)= 0.84815E-03
  rms(prec ) = 0.90211E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6716
  1.6716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.50932473
  -Hartree energ DENC   =     -1481.90202262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03325669
  PAW double counting   =       717.94830843     -719.28362407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.67755596
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06577464 eV

  energy without entropy =      -15.06577464  energy(sigma->0) =      -15.06577464


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




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


    POTLOK:  cpu time    0.1106: real time    0.1106
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2343: real time    0.2343
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0240: real time    0.0240
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3728: real time    0.3728

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2010819E-05  (-0.6520944E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1604155 magnetization 

 Broyden mixing:
  rms(total) = 0.15616E-03    rms(broyden)= 0.15614E-03
  rms(prec ) = 0.16055E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5072
  1.0127  2.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.50932473
  -Hartree energ DENC   =     -1481.90504717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03341162
  PAW double counting   =       718.04627118     -719.38168012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.67459102
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06577263 eV

  energy without entropy =      -15.06577263  energy(sigma->0) =      -15.06577263


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




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


    POTLOK:  cpu time    0.1077: real time    0.1077
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2376: real time    0.2376
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3464: real time    0.3464

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.8405664E-07  (-0.7537575E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1604155 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.50932473
  -Hartree energ DENC   =     -1481.90569183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03344457
  PAW double counting   =       718.06852669     -719.40394885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.67396618
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06577271 eV

  energy without entropy =      -15.06577271  energy(sigma->0) =      -15.06577271


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7928       2 -58.7928
 
 
 
 E-fermi :  -2.2362     XC(G=0):  -2.1496     alpha+bet : -1.8337

 Fermi energy:        -2.2361976607

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.9227      2.00000
      2     -10.8929      2.00000
      3      -9.8973      2.00000
      4      -1.4840      0.00000
      5       0.9197      0.00000
      6       1.6832      0.00000
      7       1.9554      0.00000
      8       2.0966      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.1292      2.00000
      2     -13.7119      2.00000
      3      -6.4643      2.00000
      4      -6.2080      2.00000
      5      -1.6958      0.00000
      6       0.2963      0.00000
      7       4.9457      0.00000
      8       5.7499      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.3837      2.00000
      2     -13.1256      2.00000
      3     -11.4488      2.00000
      4      -3.8483      2.00000
      5      -3.3602      2.00000
      6      -0.2842      0.00000
      7       8.5729      0.00000
      8       9.7728      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7257      2.00000
      2      -9.8698      2.00000
      3      -8.6568      2.00000
      4      -7.4066      2.00000
      5       1.1385      0.00000
      6       2.5767      0.00000
      7       3.2124      0.00000
      8       3.7215      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.2986      2.00000
      2     -10.8686      2.00000
      3      -8.9077      2.00000
      4      -8.2044      2.00000
      5       3.0418      0.00000
      6       3.1225      0.00000
      7       3.9900      0.00000
      8       4.3278      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.8698      2.00000
      2     -15.5796      2.00000
      3      -7.2276      2.00000
      4      -2.7577      2.00000
      5      -1.4289      0.00000
      6       3.4914      0.00000
      7       4.3632      0.00000
      8       4.7547      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.0170      2.00000
      2     -15.2699      2.00000
      3      -8.2338      2.00000
      4      -5.2283      2.00000
      5      -1.5697      0.00000
      6       2.2083      0.00000
      7       6.9373      0.00000
      8       7.4083      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.6455      2.00000
      2     -13.8875      2.00000
      3      -9.5888      2.00000
      4      -6.0594      2.00000
      5       0.9027      0.00000
      6       3.2261      0.00000
      7       7.1019      0.00000
      8       8.0260      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
 10.253  13.635  -0.002   0.000   0.000   0.009  -0.000  -0.003
 13.635  18.133  -0.003   0.000   0.001   0.012  -0.000  -0.004
 -0.002  -0.003  -4.382  -0.000  -0.001   8.576   0.000   0.003
  0.000   0.000  -0.000  -4.373   0.000   0.000   8.561  -0.000
  0.000   0.001  -0.001   0.000  -4.387   0.003  -0.000   8.581
  0.009   0.012   8.576   0.000   0.003 -18.925  -0.000  -0.008
 -0.000  -0.000   0.000   8.561  -0.000  -0.000 -18.897   0.000
 -0.003  -0.004   0.003  -0.000   8.581  -0.008   0.000 -18.924
 total augmentation occupancy for first ion, spin component:           1
  7.113  -3.069  -0.551   0.000   0.419  -0.077   0.000   0.064
 -3.069   1.465   0.359  -0.000  -0.246   0.038   0.000  -0.034
 -0.551   0.359   1.301   0.000  -0.025   0.101   0.000   0.013
  0.000  -0.000   0.000   1.193   0.000   0.000   0.065  -0.000
  0.419  -0.246  -0.025   0.000   1.930   0.013   0.000   0.181
 -0.077   0.038   0.101   0.000   0.013   0.010   0.000   0.002
  0.000   0.000   0.000   0.065   0.000   0.000   0.004   0.000
  0.064  -0.034   0.013  -0.000   0.181   0.002   0.000   0.019


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


    CHARGE:  cpu time    0.0243: real time    0.0243
    FORLOC:  cpu time    0.0040: real time    0.0040
    FORNL :  cpu time    0.0129: real time    0.0129
    STRESS:  cpu time    0.1708: real time    0.1708
    FORCOR:  cpu time    0.1009: real time    0.1009
    FORHAR:  cpu time    0.0242: real time    0.0242
    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)   -0.16173

 E6    (eV) :    -0.1110
 E8    (eV) :    -0.0507
 % E8        : 31.34
    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     3.00596     3.00596     3.00596
  Ewald    1541.40334  1460.85111 -1765.74520    12.02873    -0.00000    -0.00000
  Hartree  1476.85244  1465.71345 -1460.65975     2.10989    -0.00000    -0.00000
  E(xc)     -29.02120   -29.22388   -30.30895     0.11479    -0.00000     0.00000
  Local   -3097.85130 -3016.08584  3122.98496   -13.04422    -0.00000     0.00000
  n-local    -4.62209    -4.23998    -4.67051     1.16083     0.00000    -0.00000
  augment    -0.66843    -0.62275    -0.57385    -0.00503     0.00000    -0.00000
  Kinetic   111.79519   122.88002   135.93357   -10.52181    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.06882     0.41857    -0.00041    -0.11055     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.96273     2.69667    -0.03418    -8.26737     0.00000     0.00000
  in kB      14.11063    39.52493    -0.50094  -121.17460     0.00000     0.00000
  external pressure =       17.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.325E+02 -.279E+02 0.935E-08   -.337E+02 0.308E+02 -.314E-19   0.113E+01 -.279E+01 -.165E-23   -.998E-03 -.297E-03 0.157E-11
   -.325E+02 0.279E+02 -.935E-08   0.337E+02 -.308E+02 0.316E-19   -.113E+01 0.279E+01 -.165E-23   0.998E-03 0.297E-03 0.157E-11
 -----------------------------------------------------------------------------------------------
   0.576E-13 -.301E-12 -.433E-11   -.142E-13 0.711E-14 0.203E-21   0.222E-15 0.000E+00 -.331E-23   -.710E-15 0.719E-14 0.314E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.83053      0.62833     10.00000         0.016226      0.003537     -0.000000
      2.32454      2.33948     10.00000        -0.016226     -0.003537      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -15.22750274 eV

  energy  without entropy=      -15.22750274  energy(sigma->0) =      -15.22750274
 
 d Force = 0.1967960E-05[-0.200E-04, 0.239E-04]  d Energy = 0.2878744E-05-0.911E-06
 d Force =-0.2115432E-01[-0.214E-01,-0.209E-01]  d Ewald  =-0.2115424E-01-0.792E-07


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


    POTLOK:  cpu time    0.0927: real time    0.0927


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000003  1 .order   -0.000002   -0.000024    0.000020
  (g-gl).g = 0.651E-03      g.g   = 0.277E-04  gl.gl    = 0.346E-01
 g(Force)  = 0.277E-04   g(Stress)= 0.000E+00 ortho     = 0.681E-04
 gamma     =   0.01882
 trial     =   0.82497
 opt step  =   0.44947  (harmonic =   0.44947) maximal distance =0.00044918
 next E    =   -15.227506   (d E  =  -0.00001)


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


    WAVPRE:  cpu time    0.0164: real time    0.0164
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0026: real time    0.0026
     LOOP+:  cpu time    1.8826: real time    1.8827


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


    POTLOK:  cpu time    0.0870: real time    0.0870
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1456: real time    0.1456
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2536: real time    0.2536

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.9230544E-04  (-0.9814700E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1603684 magnetization 

 Broyden mixing:
  rms(total) = 0.72767E-03    rms(broyden)= 0.72725E-03
  rms(prec ) = 0.77102E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.49964035
  -Hartree energ DENC   =     -1481.90337993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03319808
  PAW double counting   =       718.09271200     -719.42813214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.66644145
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06586493 eV

  energy without entropy =      -15.06586493  energy(sigma->0) =      -15.06586493


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




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


    POTLOK:  cpu time    0.0854: real time    0.0854
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1767: real time    0.1767
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2830: real time    0.2830

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2253125E-06  (-0.1111687E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1603713 magnetization 

 Broyden mixing:
  rms(total) = 0.38685E-03    rms(broyden)= 0.38681E-03
  rms(prec ) = 0.41161E-03
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.49964035
  -Hartree energ DENC   =     -1481.90175623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03312276
  PAW double counting   =       717.95618206     -719.29154976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.66804205
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06586471 eV

  energy without entropy =      -15.06586471  energy(sigma->0) =      -15.06586471


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




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


    POTLOK:  cpu time    0.0820: real time    0.0820
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1771: real time    0.1771
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2599: real time    0.2599

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4258676E-06  (-0.1201801E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1603713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.00596263
  Ewald energy   TEWEN  =      1236.49964035
  -Hartree energ DENC   =     -1481.90031913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03305604
  PAW double counting   =       717.92442070     -719.25974743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.66945297
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06586428 eV

  energy without entropy =      -15.06586428  energy(sigma->0) =      -15.06586428


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7927       2 -58.7927
 
 
 
 E-fermi :  -2.2355     XC(G=0):  -2.1440     alpha+bet : -1.8337

 Fermi energy:        -2.2355175616

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.9228      2.00000
      2     -10.8864      2.00000
      3      -9.8970      2.00000
      4      -1.4930      0.00000
      5       0.9215      0.00000
      6       1.6851      0.00000
      7       1.9635      0.00000
      8       2.1101      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -19.1295      2.00000
      2     -13.7069      2.00000
      3      -6.4644      2.00000
      4      -6.2160      2.00000
      5      -1.6904      0.00000
      6       0.2979      0.00000
      7       4.9470      0.00000
      8       5.7520      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.3836      2.00000
      2     -13.1193      2.00000
      3     -11.4556      2.00000
      4      -3.8461      2.00000
      5      -3.3571      2.00000
      6      -0.2865      0.00000
      7       8.5748      0.00000
      8       9.7739      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7258      2.00000
      2      -9.8623      2.00000
      3      -8.6560      2.00000
      4      -7.4109      2.00000
      5       1.1371      0.00000
      6       2.5778      0.00000
      7       3.2140      0.00000
      8       3.7364      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.2986      2.00000
      2     -10.8634      2.00000
      3      -8.9102      2.00000
      4      -8.2035      2.00000
      5       3.0431      0.00000
      6       3.1212      0.00000
      7       3.9911      0.00000
      8       4.3422      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.8703      2.00000
      2     -15.5755      2.00000
      3      -7.2286      2.00000
      4      -2.7634      2.00000
      5      -1.4263      0.00000
      6       3.4953      0.00000
      7       4.3663      0.00000
      8       4.7567      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.0179      2.00000
      2     -15.2654      2.00000
      3      -8.2378      2.00000
      4      -5.2290      2.00000
      5      -1.5673      0.00000
      6       2.2123      0.00000
      7       6.9393      0.00000
      8       7.4100      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.6445      2.00000
      2     -13.8911      2.00000
      3      -9.5828      2.00000
      4      -6.0562      2.00000
      5       0.8963      0.00000
      6       3.2288      0.00000
      7       7.1017      0.00000
      8       8.0271      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
 10.253  13.635  -0.002   0.000   0.000   0.009  -0.000  -0.003
 13.635  18.133  -0.003   0.000   0.001   0.012  -0.000  -0.004
 -0.002  -0.003  -4.382   0.000  -0.001   8.576  -0.000   0.003
  0.000   0.000   0.000  -4.373  -0.000  -0.000   8.561   0.000
  0.000   0.001  -0.001  -0.000  -4.387   0.003   0.000   8.581
  0.009   0.012   8.576  -0.000   0.003 -18.925   0.000  -0.008
 -0.000  -0.000  -0.000   8.561   0.000   0.000 -18.897  -0.000
 -0.003  -0.004   0.003   0.000   8.581  -0.008  -0.000 -18.924
 total augmentation occupancy for first ion, spin component:           1
  7.112  -3.068  -0.550   0.000   0.421  -0.077   0.000   0.065
 -3.068   1.465   0.359  -0.000  -0.246   0.038   0.000  -0.034
 -0.550   0.359   1.301   0.000  -0.026   0.101  -0.000   0.013
  0.000  -0.000   0.000   1.193   0.000   0.000   0.065   0.000
  0.421  -0.246  -0.026   0.000   1.929   0.013   0.000   0.181
 -0.077   0.038   0.101   0.000   0.013   0.010   0.000   0.002
  0.000   0.000  -0.000   0.065   0.000   0.000   0.004   0.000
  0.065  -0.034   0.013   0.000   0.181   0.002   0.000   0.019


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


    CHARGE:  cpu time    0.0181: real time    0.0181
    FORLOC:  cpu time    0.0028: real time    0.0028
    FORNL :  cpu time    0.0074: real time    0.0074
    STRESS:  cpu time    0.0867: real time    0.0867
    FORCOR:  cpu time    0.0948: real time    0.0948
    FORHAR:  cpu time    0.0260: real time    0.0260
    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)   -0.16164

 E6    (eV) :    -0.1110
 E8    (eV) :    -0.0507
 % E8        : 31.34
    FORVDW:  cpu time    0.0030: real time    0.0030

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.00596     3.00596     3.00596
  Ewald    1541.29290  1460.95187 -1765.74520    11.92852     0.00000     0.00000
  Hartree  1476.82674  1465.72925 -1460.65736     2.09579    -0.00000    -0.00000
  E(xc)     -29.02112   -29.22296   -30.30849     0.11460    -0.00000     0.00000
  Local   -3097.73156 -3016.18985  3122.98217   -12.94918    -0.00000     0.00000
  n-local    -4.62190    -4.23461    -4.66773     1.16177    -0.00000    -0.00000
  augment    -0.66808    -0.62261    -0.57368    -0.00491    -0.00000     0.00000
  Kinetic   111.81335   122.85059   135.92999   -10.51209     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.06935     0.41866    -0.00041    -0.11104     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.96563     2.68629    -0.03474    -8.27655     0.00000     0.00000
  in kB      14.15326    39.37284    -0.50922  -121.30907     0.00000     0.00000
  external pressure =       17.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      109.31
      direct lattice vectors                 reciprocal lattice vectors
     2.466000000  0.445968677  0.000000000     0.461403387 -0.309036846  0.000000000
     1.689067040  2.521839268  0.000000000    -0.081595786  0.451186865  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.506001608  3.035229935 20.000000000     0.555334906  0.458505681  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.327E+02 -.278E+02 0.886E-08   -.338E+02 0.307E+02 -.851E-20   0.113E+01 -.278E+01 0.000E+00   -.969E-03 -.592E-03 0.338E-12
   -.327E+02 0.278E+02 -.886E-08   0.338E+02 -.307E+02 0.946E-20   -.113E+01 0.278E+01 -.248E-23   0.969E-03 0.592E-03 0.358E-12
 -----------------------------------------------------------------------------------------------
   0.332E-13 -.172E-12 -.146E-11   -.142E-13 0.711E-14 0.945E-21   0.000E+00 -.444E-15 -.248E-23   0.627E-15 -.882E-14 0.696E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.83073      0.62870     10.00000         0.001673     -0.000940     -0.000000
      2.32434      2.33910     10.00000        -0.001673      0.000940      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -15.22750709 eV

  energy  without entropy=      -15.22750709  energy(sigma->0) =      -15.22750709
 
 d Force = 0.4526795E-05[-0.411E-07, 0.909E-05]  d Energy = 0.4354465E-05 0.172E-06
 d Force = 0.9684384E-02[ 0.964E-02, 0.973E-02]  d Ewald  = 0.9684376E-02 0.749E-08


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


    POTLOK:  cpu time    0.0838: real time    0.0838


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.1233: real time    1.1233
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    62458. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2006. kBytes
   fftplans  :      10664. kBytes
   grid      :      17886. kBytes
   one-center:          6. kBytes
   wavefun   :       1896. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       48.250
                            User time (sec):       46.795
                          System time (sec):        1.454
                         Elapsed time (sec):       48.635
  
                   Maximum memory used (kb):      170656.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       585843
                          Major page faults:            4
                 Voluntary context switches:          568
