 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.06.15  20:10:28
 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 1.20   2 1.64   2 1.75
   2  0.667  0.667  0.500-   1 1.20   1 1.64   1 1.75
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     2.2843274263
 B/A-ratio  =     8.7553122946
 C/A-ratio  =     1.1028904302
 COS(beta)  =    -0.1267480308
  
  Lattice vectors:
  
 A1 = (   1.7437250000,  -1.4756608400,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -20.0000000000)
 A3 = (   1.3706125000,   2.1139088400,   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 :     114.1727

  direct lattice vectors                    reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  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)
     0.027950991 -0.136387138  0.000000000     0.250000000  0.000000000  0.000000000
     0.064624068  0.076363484  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.139221799  0.100038252  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
  0.046288 -0.030012  0.000000      2.000000
  0.074239 -0.166399  0.000000      2.000000
 -0.009614  0.242762  0.000000      2.000000
  0.018337  0.106375  0.000000      2.000000
  0.110912  0.046352  0.000000      2.000000
  0.138863 -0.090035  0.000000      2.000000
  0.055010  0.319126  0.000000      2.000000
  0.082961  0.182739  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 =  80640
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   8533
   dimension x,y,z NGX =    18 NGY =   28 NGZ =  160
   dimension x,y,z NGXF=    36 NGYF=   56 NGZF=  320
   support grid    NGXF=    36 NGYF=   56 NGZF=  320
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  13.10, 14.64, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.20, 29.28, 26.60 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.   4.56  6.35 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=  -0.119E-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.               =      57.09       385.24
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.674918  1.275409  6.197641  0.455514
  Thomas-Fermi vector in A             =   1.751779
 
 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 :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.04628753 -0.03001183  0.00000000       0.125
   0.07423852 -0.16639897  0.00000000       0.125
  -0.00961445  0.24276245  0.00000000       0.125
   0.01833654  0.10637531  0.00000000       0.125
   0.11091160  0.04635166  0.00000000       0.125
   0.13886259 -0.09003548  0.00000000       0.125
   0.05500962  0.31912593  0.00000000       0.125
   0.08296061  0.18273880  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):
   1.61935417 -0.27913761 10.00000000
   3.23870833 -0.55827523 10.00000000
 


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


 k-point   1 :   0.1250 0.1250 0.0000  plane waves:    3807
 k-point   2 :   0.3750 0.1250 0.0000  plane waves:    3822
 k-point   3 :  -0.3750 0.1250 0.0000  plane waves:    3811
 k-point   4 :  -0.1250 0.1250 0.0000  plane waves:    3842
 k-point   5 :   0.1250 0.3750 0.0000  plane waves:    3817
 k-point   6 :   0.3750 0.3750 0.0000  plane waves:    3749
 k-point   7 :  -0.3750 0.3750 0.0000  plane waves:    3795
 k-point   8 :  -0.1250 0.3750 0.0000  plane waves:    3852

 maximum and minimum number of plane-waves per node :      3852     3749

 maximum number of plane-waves:      3852
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    6   IZMAX=   39
   IXMIN=   -4   IYMIN=   -6   IZMIN=  -39


 serial   3D FFT for wavefunctions

 total amount of memory used by VASP MPI-rank0    64061. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2095. kBytes
   fftplans  :      11199. kBytes
   grid      :      18781. kBytes
   one-center:          6. kBytes
   wavefun   :       1980. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY = 13   NGZ = 79
  (NGX  = 36   NGY  = 56   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         4022 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.365
 Maximum number of real-space cells 7x 5x 1
 Maximum number of reciprocal cells 2x 2x10

    FEWALD:  cpu time    0.0009: real time    0.0009


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


    POTLOK:  cpu time    0.0917: real time    0.0917
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.1327: real time    0.1327
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2251: real time    0.2251

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.6255956E+02  (-0.3651517E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1394.35793315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        25.89946703
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00978209
  eigenvalues    EBANDS =       -45.88209751
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        62.55955542 eV

  energy without entropy =       62.56933751  energy(sigma->0) =       62.56444647


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




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


     EDDAV:  cpu time    0.2038: real time    0.2038
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2039: real time    0.2039

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.7386561E+02  (-0.6354144E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1394.35793315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        25.89946703
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.75749206
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.30605704 eV

  energy without entropy =      -11.30605704  energy(sigma->0) =      -11.30605704


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




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


     EDDAV:  cpu time    0.2017: real time    0.2017
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2018: real time    0.2018

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4896829E+01  (-0.4896829E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1394.35793315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        25.89946703
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.65432078
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20288576 eV

  energy without entropy =      -16.20288576  energy(sigma->0) =      -16.20288576


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




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


     EDDAV:  cpu time    0.2737: real time    0.2737
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2738: real time    0.2738

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5098486E-01  (-0.5098486E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1394.35793315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        25.89946703
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.70530565
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.25387062 eV

  energy without entropy =      -16.25387062  energy(sigma->0) =      -16.25387062


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




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


     EDDAV:  cpu time    0.2465: real time    0.2465
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0242: real time    0.0242
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.2747: real time    0.2747

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.5554583E-04  (-0.5554583E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2058318 magnetization 

 Broyden mixing:
  rms(total) = 0.74804E+00    rms(broyden)= 0.74801E+00
  rms(prec ) = 0.80105E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1394.35793315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        25.89946703
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.70536119
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.25392617 eV

  energy without entropy =      -16.25392617  energy(sigma->0) =      -16.25392617


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




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


    POTLOK:  cpu time    0.1123: real time    0.1123
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2805: real time    0.2805
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0237: real time    0.0237
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.4214: real time    0.4214

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.1431205E+01  (-0.1752828E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1925705 magnetization 

 Broyden mixing:
  rms(total) = 0.40027E+00    rms(broyden)= 0.40026E+00
  rms(prec ) = 0.42449E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0047
  2.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1405.85955721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.42615805
  PAW double counting   =       385.28998290     -386.59393592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.13408174
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82272116 eV

  energy without entropy =      -14.82272116  energy(sigma->0) =      -14.82272116


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




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


    POTLOK:  cpu time    0.1125: real time    0.1125
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2953: real time    0.2953
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0215: real time    0.0215
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.4341: real time    0.4341

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.4237404E+00  (-0.1677933E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1794537 magnetization 

 Broyden mixing:
  rms(total) = 0.10883E+00    rms(broyden)= 0.10881E+00
  rms(prec ) = 0.11219E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3120
  1.9693  2.6548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1419.19395248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.02844557
  PAW double counting   =       669.71581906     -671.14813569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.84987001
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39898078 eV

  energy without entropy =      -14.39898078  energy(sigma->0) =      -14.39898078


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




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


    POTLOK:  cpu time    0.1015: real time    0.1015
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2272: real time    0.2272
       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    0.3503: real time    0.3503

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.7776230E-02  (-0.4104632E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1799668 magnetization 

 Broyden mixing:
  rms(total) = 0.15516E-01    rms(broyden)= 0.15512E-01
  rms(prec ) = 0.20734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8554
  1.2887  2.5133  1.7642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1421.50696442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.04780711
  PAW double counting   =       792.51724202     -793.90181676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -96.59618527
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39120455 eV

  energy without entropy =      -14.39120455  energy(sigma->0) =      -14.39120455


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




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


    POTLOK:  cpu time    0.1114: real time    0.1114
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.2608: real time    0.2608
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0173: real time    0.0173
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3950: real time    0.3951

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.9326116E-03  (-0.2599046E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1795821 magnetization 

 Broyden mixing:
  rms(total) = 0.81834E-02    rms(broyden)= 0.81825E-02
  rms(prec ) = 0.13976E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0614
  1.1260  2.6787  2.6787  1.7622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1422.35823283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.06956789
  PAW double counting   =       786.39581304     -787.78672089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.75941192
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39027193 eV

  energy without entropy =      -14.39027193  energy(sigma->0) =      -14.39027193


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




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


    POTLOK:  cpu time    0.0918: real time    0.0918
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2024: real time    0.2024
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3153: real time    0.3153

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.9449135E-03  (-0.9168132E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1794988 magnetization 

 Broyden mixing:
  rms(total) = 0.42442E-02    rms(broyden)= 0.42439E-02
  rms(prec ) = 0.75989E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9379
  3.1298  2.3950  1.7775  1.0650  1.3223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1424.12419520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.08570843
  PAW double counting   =       776.55513925     -777.94240205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.01229022
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.38932702 eV

  energy without entropy =      -14.38932702  energy(sigma->0) =      -14.38932702


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




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


    POTLOK:  cpu time    0.0914: real time    0.0914
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1945: real time    0.1946
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3073: real time    0.3073

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.3221883E-04  (-0.2855426E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1793823 magnetization 

 Broyden mixing:
  rms(total) = 0.33988E-02    rms(broyden)= 0.33987E-02
  rms(prec ) = 0.54448E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5572
  5.8509  3.0243  2.5855  1.8203  1.0779  0.9843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1425.00175786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.09642909
  PAW double counting   =       781.58650238     -782.97294342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.14623776
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.38929480 eV

  energy without entropy =      -14.38929480  energy(sigma->0) =      -14.38929480


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




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


    POTLOK:  cpu time    0.0925: real time    0.0925
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1766: real time    0.1766
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2911: real time    0.2912

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.5849941E-03  (-0.3817439E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1792719 magnetization 

 Broyden mixing:
  rms(total) = 0.19679E-02    rms(broyden)= 0.19678E-02
  rms(prec ) = 0.22932E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2856
  5.9754  2.6469  2.5952  1.8033  1.1594  0.9401  0.8790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1426.31308854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.10294722
  PAW double counting   =       779.65998815     -781.04762379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.84081560
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.38987980 eV

  energy without entropy =      -14.38987980  energy(sigma->0) =      -14.38987980


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




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


    POTLOK:  cpu time    0.0945: real time    0.0946
    SETDIJ:  cpu time    0.0017: real time    0.0016
     EDDAV:  cpu time    0.2094: real time    0.2096
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3262: real time    0.3264

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1011786E-03  (-0.4163108E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1792610 magnetization 

 Broyden mixing:
  rms(total) = 0.10493E-02    rms(broyden)= 0.10493E-02
  rms(prec ) = 0.15104E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6943
  7.6081  3.9187  2.6291  2.5281  1.8124  1.0955  0.9814  0.9814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1426.34956614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.10351592
  PAW double counting   =       779.29460431     -780.68195222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.80529561
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.38998097 eV

  energy without entropy =      -14.38998097  energy(sigma->0) =      -14.38998097


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




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


    POTLOK:  cpu time    0.0956: real time    0.0956
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2053: real time    0.2053
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0212: real time    0.0212
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3269: real time    0.3270

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.6917272E-03  (-0.1192474E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1792747 magnetization 

 Broyden mixing:
  rms(total) = 0.68504E-03    rms(broyden)= 0.68504E-03
  rms(prec ) = 0.73421E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5151
  7.6340  4.0112  2.4884  2.4884  1.8003  1.3251  0.9782  0.9782  0.9324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1426.50424228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.10165969
  PAW double counting   =       780.47659625     -781.86337883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.65002030
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39067270 eV

  energy without entropy =      -14.39067270  energy(sigma->0) =      -14.39067270


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




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


    POTLOK:  cpu time    0.1074: real time    0.1074
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2537: real time    0.2538
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0227: real time    0.0227
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3894: real time    0.3894

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.5449315E-04  (-0.3916191E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1792735 magnetization 

 Broyden mixing:
  rms(total) = 0.16186E-03    rms(broyden)= 0.16186E-03
  rms(prec ) = 0.24383E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7114
  8.4168  4.9123  3.1084  2.4192  2.4192  1.8164  1.0981  1.0149  1.0149  0.8941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1426.48786709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.10132339
  PAW double counting   =       780.02840696     -781.41543707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.66586615
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39072720 eV

  energy without entropy =      -14.39072720  energy(sigma->0) =      -14.39072720


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




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


    POTLOK:  cpu time    0.1123: real time    0.1123
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2239: real time    0.2239
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0232: real time    0.0232
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3652: real time    0.3652

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3546129E-04  (-0.3416442E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1792698 magnetization 

 Broyden mixing:
  rms(total) = 0.12563E-03    rms(broyden)= 0.12563E-03
  rms(prec ) = 0.15814E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6474
  8.3228  5.1006  2.8134  2.8134  2.4586  1.7780  1.7780  1.0321  1.0321  0.9960
  0.9960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1426.52037850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.10164535
  PAW double counting   =       779.85851028     -781.24557562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.63367693
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39076266 eV

  energy without entropy =      -14.39076266  energy(sigma->0) =      -14.39076266


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




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


    POTLOK:  cpu time    0.1131: real time    0.1132
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2594: real time    0.2594
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0240: real time    0.0240
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.4024: real time    0.4025

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.6419696E-05  (-0.1336834E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1792689 magnetization 

 Broyden mixing:
  rms(total) = 0.10365E-03    rms(broyden)= 0.10365E-03
  rms(prec ) = 0.11979E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6576
  8.4480  5.3727  3.5990  2.8952  2.4566  2.3358  1.8196  1.0807  1.0207  1.0207
  0.9214  0.9214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1426.53151750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.10159958
  PAW double counting   =       779.88378050     -781.27086381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.62248061
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39076908 eV

  energy without entropy =      -14.39076908  energy(sigma->0) =      -14.39076908


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




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


    POTLOK:  cpu time    0.1125: real time    0.1125
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2030: real time    0.2030
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0236: real time    0.0236
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3450: real time    0.3450

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2901914E-05  (-0.2074242E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1792701 magnetization 

 Broyden mixing:
  rms(total) = 0.53069E-04    rms(broyden)= 0.53069E-04
  rms(prec ) = 0.63797E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7517
  8.4623  5.6844  4.3959  3.0007  2.7386  2.3632  2.2873  1.8218  1.0194  1.0194
  1.0307  0.9745  0.9745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1426.53897367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.10157170
  PAW double counting   =       779.98331783     -781.37034737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.61505323
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39077198 eV

  energy without entropy =      -14.39077198  energy(sigma->0) =      -14.39077198


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




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


    POTLOK:  cpu time    0.1355: real time    0.1355
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.1931: real time    0.1932
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0200: real time    0.0200
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3541: real time    0.3542

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.2735914E-05  (-0.1826158E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1792695 magnetization 

 Broyden mixing:
  rms(total) = 0.18561E-04    rms(broyden)= 0.18561E-04
  rms(prec ) = 0.20789E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7151
  8.4745  6.1188  4.6519  3.2431  2.6455  2.5274  2.2640  1.8229  1.2708  0.9935
  0.9935  1.0281  1.0281  0.9490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1426.54674511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.10162008
  PAW double counting   =       779.96426596     -781.35129511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.60733330
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39077471 eV

  energy without entropy =      -14.39077471  energy(sigma->0) =      -14.39077471


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




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


    POTLOK:  cpu time    0.0972: real time    0.0972
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1908: real time    0.1908
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2897: real time    0.2897

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6199026E-06  (-0.2687890E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1792695 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.87015617
  -Hartree energ DENC   =     -1426.54718104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.10160827
  PAW double counting   =       779.95157684     -781.33860819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.60688398
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39077533 eV

  energy without entropy =      -14.39077533  energy(sigma->0) =      -14.39077533


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.5863       2 -58.5863
 
 
 
 E-fermi :  -3.8544     XC(G=0):  -2.1300     alpha+bet : -1.7556

 Fermi energy:        -3.8544402594

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.4989      2.00000
      2      -9.6163      2.00000
      3      -7.8563      2.00000
      4      -5.4278      2.00000
      5      -0.3129      0.00000
      6       1.0058      0.00000
      7       1.6728      0.00000
      8       2.0113      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.6943      2.00000
      2     -11.8095      2.00000
      3      -8.6523      2.00000
      4      -6.2135      2.00000
      5      -2.1787      0.00000
      6       1.2403      0.00000
      7       5.4255      0.00000
      8       6.2041      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.2593      2.00000
      2     -12.1967      2.00000
      3     -11.1162      2.00000
      4      -4.3095      2.00000
      5      -3.1041      0.00000
      6      -0.2816      0.00000
      7       8.8685      0.00000
      8       9.0686      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7155      2.00000
      2     -10.5383      2.00000
      3      -8.6354      2.00000
      4      -6.0517      2.00000
      5       0.9618      0.00000
      6       2.2998      0.00000
      7       2.4468      0.00000
      8       3.3053      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.4305      2.00000
      2     -11.6087      2.00000
      3      -8.3851      2.00000
      4      -6.6395      2.00000
      5       2.3404      0.00000
      6       2.3934      0.00000
      7       3.4857      0.00000
      8       3.6533      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.1377      2.00000
      2     -13.0940      2.00000
      3      -6.9771      2.00000
      4      -6.5269      2.00000
      5       1.0318      0.00000
      6       1.5696      0.00000
      7       4.5907      0.00000
      8       5.3438      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.0345      2.00000
      2     -13.0374      2.00000
      3      -9.8322      2.00000
      4      -5.6849      2.00000
      5       0.5979      0.00000
      6       0.8818      0.00000
      7       6.8369      0.00000
      8       6.9525      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0124      2.00000
      2     -14.4237      2.00000
      3      -6.7176      2.00000
      4      -6.2935      2.00000
      5      -0.7871      0.00000
      6       2.7288      0.00000
      7       6.3548      0.00000
      8       7.2535      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
 10.247  13.628   0.000   0.000  -0.001  -0.008  -0.000   0.004
 13.628  18.123   0.000   0.000  -0.001  -0.011  -0.000   0.005
  0.000   0.000  -4.378  -0.000   0.000   8.558   0.000   0.000
  0.000   0.000  -0.000  -4.356  -0.000   0.000   8.525   0.000
 -0.001  -0.001   0.000  -0.000  -4.363   0.000   0.000   8.538
 -0.008  -0.011   8.558   0.000   0.000 -18.865  -0.000  -0.004
 -0.000  -0.000   0.000   8.525   0.000  -0.000 -18.818  -0.000
  0.004   0.005   0.000   0.000   8.538  -0.004  -0.000 -18.843
 total augmentation occupancy for first ion, spin component:           1
  7.476  -3.250   1.269   0.000  -0.017   0.182   0.000   0.001
 -3.250   1.524  -0.682   0.000   0.009  -0.092   0.000  -0.001
  1.269  -0.682   2.035  -0.000  -0.140   0.169   0.000  -0.007
  0.000   0.000  -0.000   1.256   0.000   0.000   0.072   0.000
 -0.017   0.009  -0.140   0.000   1.321  -0.006  -0.000   0.114
  0.182  -0.092   0.169   0.000  -0.006   0.017   0.000  -0.000
  0.000   0.000   0.000   0.072  -0.000   0.000   0.004   0.000
  0.001  -0.001  -0.007   0.000   0.114  -0.000   0.000   0.011


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


    CHARGE:  cpu time    0.0174: real time    0.0174
    FORLOC:  cpu time    0.0028: real time    0.0028
    FORNL :  cpu time    0.0076: real time    0.0077
    STRESS:  cpu time    0.0885: real time    0.0885
    FORCOR:  cpu time    0.0917: real time    0.0917
    FORHAR:  cpu time    0.0229: real time    0.0229
    MIXING:  cpu time    0.0033: real time    0.0033
    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)   -0.16587

 E6    (eV) :    -0.1137
 E8    (eV) :    -0.0521
 % E8        : 31.43
    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     2.87798     2.87798     2.87798
  Ewald    1405.33330  1466.10382 -1690.56702   -12.99255    -0.00000    -0.00000
  Hartree  1408.91966  1412.19210 -1394.56430    -3.67004     0.00000    -0.00000
  E(xc)     -29.25136   -29.33611   -30.41469     0.02016    -0.00000    -0.00000
  Local   -2905.94265 -2952.17812  2981.98083    14.67637    -0.00000    -0.00000
  n-local    -3.99433    -7.52884    -5.99293     1.32253     0.00000     0.00000
  augment    -0.68559    -0.82440    -0.64040     0.00555     0.00000     0.00000
  Kinetic   111.22474   127.64977   137.28461    -8.19953    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.02962    -0.00584    -0.00042    -0.02890    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.48862    18.95036    -0.03633    -8.86642     0.00000     0.00000
  in kB    -161.21903   265.92912    -0.50982  -124.42178     0.00000     0.00000
  external pressure =       34.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.469E+01 0.841E+02 0.553E-07   -.294E+01 -.894E+02 -.155E-19   0.152E+00 -.282E+01 -.827E-24   0.287E-04 0.573E-05 0.517E-13
   -.469E+01 -.841E+02 -.553E-07   0.294E+01 0.894E+02 0.143E-19   -.152E+00 0.282E+01 0.414E-24   -.287E-04 -.573E-05 0.500E-13
 -----------------------------------------------------------------------------------------------
   -.527E-13 -.244E-13 -.833E-11   0.266E-14 0.000E+00 -.117E-20   0.278E-16 0.000E+00 -.414E-24   0.830E-16 0.878E-15 0.102E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.61935     -0.27914     10.00000         1.928805     -8.051191     -0.000000
      3.23871     -0.55828     10.00000        -1.928805      8.051191      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.55664909 eV

  energy  without entropy=      -14.55664909  energy(sigma->0) =      -14.55664909
 


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


    POTLOK:  cpu time    0.0923: real time    0.0923


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




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


    WAVPRE:  cpu time    0.0160: real time    0.0160
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0024: real time    0.0024
     LOOP+:  cpu time    6.8427: real time    6.8435


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


    POTLOK:  cpu time    0.0922: real time    0.0922
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1526: real time    0.1526
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2653: real time    0.2653

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.9843789E+00  (-0.7116092E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.0884448 magnetization 

 Broyden mixing:
  rms(total) = 0.70523E+00    rms(broyden)= 0.70520E+00
  rms(prec ) = 0.75848E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1412.44839531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.15635057
  PAW double counting   =       779.94735052     -781.33438784
  entropy T*S    EENTRO =        -0.00049638
  eigenvalues    EBANDS =       -84.81222863
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.40639579 eV

  energy without entropy =      -13.40589941  energy(sigma->0) =      -13.40614760


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




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


    POTLOK:  cpu time    0.0911: real time    0.0911
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1652: real time    0.1652
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0189: real time    0.0189
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2781: real time    0.2781

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.1546987E+00  (-0.1497591E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1158744 magnetization 

 Broyden mixing:
  rms(total) = 0.40336E+00    rms(broyden)= 0.40334E+00
  rms(prec ) = 0.42988E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1563
  1.1563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1406.49396660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        25.92123624
  PAW double counting   =       700.93372081     -702.16908102
  entropy T*S    EENTRO =        -0.01877751
  eigenvalues    EBANDS =       -90.81963766
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.56109445 eV

  energy without entropy =      -13.54231694  energy(sigma->0) =      -13.55170570


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




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


    POTLOK:  cpu time    0.0953: real time    0.0954
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1962: real time    0.1962
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0188: real time    0.0188
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3143: real time    0.3143

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.2982609E+00  (-0.8313110E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1081331 magnetization 

 Broyden mixing:
  rms(total) = 0.17371E+00    rms(broyden)= 0.17371E+00
  rms(prec ) = 0.17940E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3098
  1.0687  1.5509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1408.13523978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.01972725
  PAW double counting   =       600.73723831     -601.98345783
  entropy T*S    EENTRO =        -0.01414448
  eigenvalues    EBANDS =       -88.97236829
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.26283355 eV

  energy without entropy =      -13.24868906  energy(sigma->0) =      -13.25576130


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




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


    POTLOK:  cpu time    0.0862: real time    0.0862
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2129: real time    0.2134
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0195: real time    0.0196
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3219: real time    0.3224

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2428979E-02  (-0.8579286E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1073634 magnetization 

 Broyden mixing:
  rms(total) = 0.76726E-01    rms(broyden)= 0.76720E-01
  rms(prec ) = 0.78873E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5756
  2.5026  1.1120  1.1120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1408.99466548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.07540458
  PAW double counting   =       536.22173642     -537.46384081
  entropy T*S    EENTRO =        -0.01374639
  eigenvalues    EBANDS =       -88.17070418
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.26040457 eV

  energy without entropy =      -13.24665818  energy(sigma->0) =      -13.25353137


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




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


    POTLOK:  cpu time    0.0905: real time    0.0905
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2630: real time    0.2630
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0234: real time    0.0234
    MIXING:  cpu time    0.0028: real time    0.0110
    --------------------------------------------
      LOOP:  cpu time    0.3806: real time    0.3888

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4037240E-02  (-0.8688638E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1070346 magnetization 

 Broyden mixing:
  rms(total) = 0.17159E-01    rms(broyden)= 0.17159E-01
  rms(prec ) = 0.18434E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4631
  2.5698  1.1993  1.1993  0.8839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1408.68033690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.08683579
  PAW double counting   =       492.84392749     -494.07264812
  entropy T*S    EENTRO =        -0.01415480
  eigenvalues    EBANDS =       -88.51347656
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.26444181 eV

  energy without entropy =      -13.25028701  energy(sigma->0) =      -13.25736441


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




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


    POTLOK:  cpu time    0.1021: real time    0.1021
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2649: real time    0.2650
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0241: real time    0.0241
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3952: real time    0.3954

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.5584637E-03  (-0.1480943E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1071229 magnetization 

 Broyden mixing:
  rms(total) = 0.88715E-02    rms(broyden)= 0.88697E-02
  rms(prec ) = 0.94999E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5594
  2.7049  1.6882  1.0489  1.1775  1.1775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1408.39367932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.07791123
  PAW double counting   =       492.64504569     -493.87040397
  entropy T*S    EENTRO =        -0.01438203
  eigenvalues    EBANDS =       -88.79378623
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.26388334 eV

  energy without entropy =      -13.24950131  energy(sigma->0) =      -13.25669233


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




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


    POTLOK:  cpu time    0.1079: real time    0.1079
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2418: real time    0.2418
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0249: real time    0.0249
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3789: real time    0.3789

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.3164493E-04  (-0.4506633E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1071754 magnetization 

 Broyden mixing:
  rms(total) = 0.14384E-02    rms(broyden)= 0.14381E-02
  rms(prec ) = 0.20643E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5186
  2.6355  2.1255  1.0724  1.0724  1.0190  1.1866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1408.26849460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.07630789
  PAW double counting   =       493.64286064     -494.86746653
  entropy T*S    EENTRO =        -0.01430940
  eigenvalues    EBANDS =       -88.91816099
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.26385170 eV

  energy without entropy =      -13.24954230  energy(sigma->0) =      -13.25669700


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




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


    POTLOK:  cpu time    0.1071: real time    0.1071
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2350: real time    0.2352
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0250
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3714: real time    0.3716

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3810065E-04  (-0.3878294E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1071793 magnetization 

 Broyden mixing:
  rms(total) = 0.12671E-02    rms(broyden)= 0.12670E-02
  rms(prec ) = 0.18043E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5880
  2.5507  2.5507  1.5659  0.9759  1.1649  1.1539  1.1539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1408.17148271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.07486676
  PAW double counting   =       494.69478120     -495.91946339
  entropy T*S    EENTRO =        -0.01430457
  eigenvalues    EBANDS =       -89.01369837
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.26388980 eV

  energy without entropy =      -13.24958523  energy(sigma->0) =      -13.25673751


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




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


    POTLOK:  cpu time    0.1070: real time    0.1070
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2126: real time    0.2128
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0252: real time    0.0252
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3494: real time    0.3496

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.4265801E-04  (-0.3867422E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1071814 magnetization 

 Broyden mixing:
  rms(total) = 0.61563E-03    rms(broyden)= 0.61528E-03
  rms(prec ) = 0.93444E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6151
  2.8636  2.7079  1.8225  1.1247  1.1247  1.3015  0.9880  0.9880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1407.96891473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.07257690
  PAW double counting   =       495.04331764     -496.26809698
  entropy T*S    EENTRO =        -0.01433818
  eigenvalues    EBANDS =       -89.21388841
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.26393246 eV

  energy without entropy =      -13.24959428  energy(sigma->0) =      -13.25676337


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




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


    POTLOK:  cpu time    0.1343: real time    0.1343
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1895: real time    0.1895
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0200: real time    0.0200
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3475: real time    0.3476

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2908992E-04  (-0.8807322E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1071866 magnetization 

 Broyden mixing:
  rms(total) = 0.54724E-03    rms(broyden)= 0.54722E-03
  rms(prec ) = 0.68441E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0456
  6.0065  2.6095  2.6095  1.6629  1.1572  1.1572  1.2380  0.9846  0.9846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1407.84752704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.07174561
  PAW double counting   =       495.03449341     -496.25941397
  entropy T*S    EENTRO =        -0.01434033
  eigenvalues    EBANDS =       -89.33433051
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.26396155 eV

  energy without entropy =      -13.24962122  energy(sigma->0) =      -13.25679138


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




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


    POTLOK:  cpu time    0.0903: real time    0.0903
    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
    CHARGE:  cpu time    0.0190: real time    0.0190
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2898: real time    0.2899

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1222082E-04  (-0.6503512E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1071897 magnetization 

 Broyden mixing:
  rms(total) = 0.15210E-03    rms(broyden)= 0.15209E-03
  rms(prec ) = 0.19725E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0738
  6.8019  2.6713  2.1994  1.8127  1.8127  1.1585  1.1585  0.9784  1.0544  1.0905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1407.74803106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.07136556
  PAW double counting   =       494.88178420     -496.10679860
  entropy T*S    EENTRO =        -0.01433663
  eigenvalues    EBANDS =       -89.43336852
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.26397377 eV

  energy without entropy =      -13.24963714  energy(sigma->0) =      -13.25680545


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




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


    POTLOK:  cpu time    0.0875: real time    0.0875
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1914: real time    0.1914
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0210: real time    0.0210
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3050: real time    0.3050

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3049607E-05  (-0.2514608E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1071920 magnetization 

 Broyden mixing:
  rms(total) = 0.78563E-04    rms(broyden)= 0.78554E-04
  rms(prec ) = 0.11063E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2025
  7.8831  3.0593  2.6054  2.4676  1.6507  1.1584  1.1584  1.2507  1.0144  1.0144
  0.9654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1407.73571128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.07128490
  PAW double counting   =       494.97226932     -496.19722735
  entropy T*S    EENTRO =        -0.01433628
  eigenvalues    EBANDS =       -89.44566742
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.26397682 eV

  energy without entropy =      -13.24964054  energy(sigma->0) =      -13.25680868


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




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


    POTLOK:  cpu time    0.0999: real time    0.0999
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1595: real time    0.1595
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2810: real time    0.2810

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.2015935E-05  (-0.1579666E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1071921 magnetization 

 Broyden mixing:
  rms(total) = 0.53785E-04    rms(broyden)= 0.53782E-04
  rms(prec ) = 0.63560E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2405
  8.0693  3.8925  2.6618  2.3458  1.7370  1.7370  1.1608  1.1608  1.0881  1.0881
  0.9723  0.9723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1407.72793274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.07131638
  PAW double counting   =       494.94533223     -496.17025754
  entropy T*S    EENTRO =        -0.01433708
  eigenvalues    EBANDS =       -89.45351137
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.26397883 eV

  energy without entropy =      -13.24964175  energy(sigma->0) =      -13.25681029


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




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


    POTLOK:  cpu time    0.0856: real time    0.0856
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1716: real time    0.1717
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2580: real time    0.2580

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.3587518E-06  (-0.4801551E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1071921 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1161.90685469
  -Hartree energ DENC   =     -1407.72651452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.07136395
  PAW double counting   =       494.93022873     -496.15517346
  entropy T*S    EENTRO =        -0.01433668
  eigenvalues    EBANDS =       -89.45495849
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.26397919 eV

  energy without entropy =      -13.24964251  energy(sigma->0) =      -13.25681085


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.5957       2 -59.5957
 
 
 
 E-fermi :  -3.9589     XC(G=0):  -2.1788     alpha+bet : -1.7556

 Fermi energy:        -3.9589016717

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.4781      2.00000
      2      -9.5505      2.00000
      3      -8.6376      2.00000
      4      -5.2363      2.00000
      5       0.9090      0.00000
      6       1.6865      0.00000
      7       1.7303      0.00000
      8       2.1470      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.0596      2.00000
      2     -12.0972      2.00000
      3      -7.7156      2.00000
      4      -6.0839      2.00000
      5      -4.2462      1.99995
      6       0.4478      0.00000
      7       5.3888      0.00000
      8       6.6744      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.1763      2.00000
      2     -14.1480      2.00000
      3     -10.0203      2.00000
      4      -5.9239      2.00000
      5      -3.7541      0.00377
      6      -1.3950      0.00000
      7       8.3655      0.00000
      8       9.1615      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.4913      2.00000
      2     -11.8314      2.00000
      3      -8.4563      2.00000
      4      -3.9503      0.90302
      5       0.4154      0.00000
      6       1.3296      0.00000
      7       2.2269      0.00000
      8       3.4410      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.2298      2.00000
      2     -12.3139      2.00000
      3      -8.0197      2.00000
      4      -5.7175      2.00000
      5       0.2079      0.00000
      6       2.4812      0.00000
      7       3.4283      0.00000
      8       3.8235      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.7850      2.00000
      2     -13.1525      2.00000
      3      -6.6311      2.00000
      4      -5.5410      2.00000
      5      -0.5634      0.00000
      6       2.1583      0.00000
      7       3.8075      0.00000
      8       4.4122      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.3771      2.00000
      2     -12.5808      2.00000
      3     -10.3573      2.00000
      4      -4.8992      2.00000
      5      -1.5637      0.00000
      6      -0.6739      0.00000
      7       6.7147      0.00000
      8       7.9411      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.3486      2.00000
      2     -16.7966      2.00000
      3      -4.9592      2.00000
      4      -3.9664      1.08498
      5      -3.7722      0.00828
      6       0.4406      0.00000
      7       6.3125      0.00000
      8       7.1018      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.286  13.680  -0.000  -0.000   0.000   0.001   0.000  -0.001
 13.680  18.194  -0.000  -0.000   0.000   0.001   0.000  -0.002
 -0.000  -0.000  -4.429   0.000   0.001   8.680  -0.000  -0.003
 -0.000  -0.000   0.000  -4.431   0.000  -0.000   8.684  -0.000
  0.000   0.000   0.001   0.000  -4.436  -0.003  -0.000   8.693
  0.001   0.001   8.680  -0.000  -0.003 -19.150   0.000   0.007
  0.000   0.000  -0.000   8.684  -0.000   0.000 -19.163   0.000
 -0.001  -0.002  -0.003  -0.000   8.693   0.007   0.000 -19.176
 total augmentation occupancy for first ion, spin component:           1
  5.166  -2.033  -0.159   0.000   0.265  -0.023   0.000   0.036
 -2.033   1.035   0.131   0.000  -0.170   0.012  -0.000  -0.017
 -0.159   0.131   1.329  -0.000   0.129   0.092   0.000   0.018
  0.000   0.000  -0.000   0.999   0.000   0.000   0.044   0.000
  0.265  -0.170   0.129   0.000   1.345   0.018   0.000   0.115
 -0.023   0.012   0.092   0.000   0.018   0.009   0.000   0.002
  0.000  -0.000   0.000   0.044   0.000   0.000   0.002   0.000
  0.036  -0.017   0.018   0.000   0.115   0.002   0.000   0.012


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


    CHARGE:  cpu time    0.0185: real time    0.0185
    FORLOC:  cpu time    0.0028: real time    0.0028
    FORNL :  cpu time    0.0076: real time    0.0076
    STRESS:  cpu time    0.0890: real time    0.0890
    FORCOR:  cpu time    0.0895: real time    0.0896
    FORHAR:  cpu time    0.0228: real time    0.0228
    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)   -0.12710

 E6    (eV) :    -0.0873
 E8    (eV) :    -0.0398
 % E8        : 31.29
    FORVDW:  cpu time    0.0028: real time    0.0028

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     2.87798     2.87798     2.87798
  Ewald    1438.65007  1413.82372 -1690.56703    15.10854    -0.00000    -0.00000
  Hartree  1403.53628  1401.15959 -1396.97426     2.07482     0.00000    -0.00000
  E(xc)     -27.96815   -28.08000   -29.27756     0.05681     0.00000    -0.00000
  Local   -2926.49242 -2906.54734  2988.07285   -16.53153     0.00000    -0.00000
  n-local    -0.37937    -1.59362    -0.64203     0.04849     0.00000     0.00000
  augment    -0.39230    -0.35818    -0.38274     0.00995     0.00000    -0.00000
  Kinetic   108.11122   114.35089   126.86510    -2.80466    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.02198     0.08954    -0.00033    -0.05716    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.07867    -4.27741    -0.02802    -2.09473     0.00000     0.00000
  in kB     -29.16977   -60.02466    -0.39321   -29.39526     0.00000     0.00000
  external pressure =      -29.86 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.148E+02 -.129E+02 0.323E-08   -.149E+02 0.125E+02 0.891E-20   0.113E+01 -.330E+01 -.620E-24   0.584E-04 0.274E-03 0.289E-14
   -.148E+02 0.129E+02 -.322E-08   0.149E+02 -.125E+02 -.829E-20   -.113E+01 0.330E+01 0.000E+00   -.584E-04 -.274E-03 0.272E-14
 -----------------------------------------------------------------------------------------------
   0.532E-13 -.528E-13 0.688E-11   0.355E-14 0.107E-13 0.621E-21   0.222E-15 -.444E-15 -.620E-24   0.314E-15 -.504E-15 0.561E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.71240     -0.66755     10.00000         1.012798     -3.738175     -0.000000
      3.14566     -0.16986     10.00000        -1.012798      3.738175      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.39107978 eV

  energy  without entropy=      -13.37674310  energy(sigma->0) =      -13.38391144
 
 d Force = 0.4852835E+01[ 0.309E+01, 0.661E+01]  d Energy =-0.1165569E+01 0.602E+01
 d Force = 0.2823053E+02[-0.125E+02, 0.689E+02]  d Ewald  = 0.1896330E+02 0.927E+01


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


    POTLOK:  cpu time    0.0875: real time    0.0875


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


 Steepest descent step on ions:
 trial-energy change:    1.165569  1 .order   -4.852835   -6.613292   -3.092378
  (g-gl).g = 0.661E+01      g.g   = 0.661E+01  gl.gl    = 0.000E+00
 g(Force)  = 0.661E+01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.87829  (harmonic =   1.87829) maximal distance =0.72954747
 next E    =   -20.767484   (d E  =  -6.21083)


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


    WAVPRE:  cpu time    0.0160: real time    0.0160
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0023: real time    0.0023
     LOOP+:  cpu time    4.8800: real time    4.8894


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


    POTLOK:  cpu time    0.0873: real time    0.0873
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1954: real time    0.1967
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0173: real time    0.0173
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.3029: real time    0.3042

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.5132503E+01  (-0.6245371E+02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2539620 magnetization 

 Broyden mixing:
  rms(total) = 0.95370E+00    rms(broyden)= 0.95365E+00
  rms(prec ) = 0.10153E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1421.96943236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97621178
  PAW double counting   =       494.93525642     -496.16021281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.95505566
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13147575 eV

  energy without entropy =       -8.13147575  energy(sigma->0) =       -8.13147575


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




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


    POTLOK:  cpu time    0.0965: real time    0.0965
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1919: real time    0.1919
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0207: real time    0.0207
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3134: real time    0.3134

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1266626E+01  (-0.1389508E+01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2672228 magnetization 

 Broyden mixing:
  rms(total) = 0.54924E+00    rms(broyden)= 0.54922E+00
  rms(prec ) = 0.58786E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8260
  1.8260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1433.73461728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.62864275
  PAW double counting   =       733.44259354     -734.91774755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.32547815
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.86484982 eV

  energy without entropy =       -6.86484982  energy(sigma->0) =       -6.86484982


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




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


    POTLOK:  cpu time    0.1048: real time    0.1048
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2837: real time    0.2838
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0230: real time    0.0230
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.4165: real time    0.4165

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.9671243E+00  (-0.5267092E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2350760 magnetization 

 Broyden mixing:
  rms(total) = 0.12981E+00    rms(broyden)= 0.12979E+00
  rms(prec ) = 0.13369E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3281
  0.7603  1.8959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1450.82504361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.55100053
  PAW double counting   =       947.83207032     -949.65120059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.84630907
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.89772555 eV

  energy without entropy =       -5.89772555  energy(sigma->0) =       -5.89772555


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




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


    POTLOK:  cpu time    0.1229: real time    0.1230
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2709: real time    0.2709
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0243: real time    0.0243
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.4235: real time    0.4235

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.7991581E-02  (-0.5596309E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2358384 magnetization 

 Broyden mixing:
  rms(total) = 0.77168E-01    rms(broyden)= 0.77166E-01
  rms(prec ) = 0.79735E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4507
  1.9897  1.1812  1.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1450.35443370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.50841987
  PAW double counting   =       991.09294308     -992.88920615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.28921394
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.88973397 eV

  energy without entropy =       -5.88973397  energy(sigma->0) =       -5.88973397


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




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


    POTLOK:  cpu time    0.1167: real time    0.1167
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2627: real time    0.2628
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0236: real time    0.0236
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.4080: real time    0.4081

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.5316556E-02  (-0.1516490E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2375140 magnetization 

 Broyden mixing:
  rms(total) = 0.18702E-01    rms(broyden)= 0.18702E-01
  rms(prec ) = 0.20744E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5190
  2.3561  1.7087  1.0056  1.0056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1450.40252685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.47887124
  PAW double counting   =      1047.17600006    -1048.94567287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.23284587
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.88441741 eV

  energy without entropy =       -5.88441741  energy(sigma->0) =       -5.88441741


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




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


    POTLOK:  cpu time    0.1157: real time    0.1158
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2757: real time    0.2757
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0308: real time    0.0308
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.4273: real time    0.4274

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.5691319E-03  (-0.1821554E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2380334 magnetization 

 Broyden mixing:
  rms(total) = 0.61544E-02    rms(broyden)= 0.61539E-02
  rms(prec ) = 0.86483E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7412
  2.5436  2.5436  1.6186  0.9999  0.9999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1450.87128203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.47494986
  PAW double counting   =      1070.52098646    -1072.28047746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.76978199
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.88384828 eV

  energy without entropy =       -5.88384828  energy(sigma->0) =       -5.88384828


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




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


    POTLOK:  cpu time    0.1076: real time    0.1076
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2047: real time    0.2047
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0185: real time    0.0185
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.3350: real time    0.3351

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.7679314E-05  (-0.6550257E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2378286 magnetization 

 Broyden mixing:
  rms(total) = 0.22317E-02    rms(broyden)= 0.22316E-02
  rms(prec ) = 0.38816E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7855
  3.3880  2.3833  1.7360  1.1362  1.1362  0.9335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1452.01156008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.49108072
  PAW double counting   =      1064.63295474    -1066.39390687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.64416598
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.88384060 eV

  energy without entropy =       -5.88384060  energy(sigma->0) =       -5.88384060


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




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


    POTLOK:  cpu time    0.0938: real time    0.0938
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1981: real time    0.1981
       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    0.3131: real time    0.3131

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.2175119E-03  (-0.1248277E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2377132 magnetization 

 Broyden mixing:
  rms(total) = 0.26207E-02    rms(broyden)= 0.26207E-02
  rms(prec ) = 0.32337E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1313
  5.2427  2.6420  2.3907  1.6461  1.0249  1.0249  0.9476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1452.62547365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.49752249
  PAW double counting   =      1064.58917036    -1066.35040099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.03663320
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.88405811 eV

  energy without entropy =       -5.88405811  energy(sigma->0) =       -5.88405811


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




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


    POTLOK:  cpu time    0.0905: real time    0.0905
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1709: real time    0.1709
       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    0.2825: real time    0.2825

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2840420E-03  (-0.1100250E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2378119 magnetization 

 Broyden mixing:
  rms(total) = 0.13886E-02    rms(broyden)= 0.13886E-02
  rms(prec ) = 0.15875E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3217
  6.6968  0.9806  0.9806  1.0385  2.7526  1.6174  2.3648  2.1420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1453.02151259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.49521306
  PAW double counting   =      1065.65139088    -1067.41077658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.64041380
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.88434215 eV

  energy without entropy =       -5.88434215  energy(sigma->0) =       -5.88434215


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




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


    POTLOK:  cpu time    0.0940: real time    0.0940
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2002: real time    0.2002
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.3155: real time    0.3155

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2597748E-03  (-0.3150737E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2377666 magnetization 

 Broyden mixing:
  rms(total) = 0.22516E-03    rms(broyden)= 0.22511E-03
  rms(prec ) = 0.39213E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4016
  7.5095  3.3309  2.4319  2.4319  1.6373  0.9820  0.9820  1.0545  1.2548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1453.15459024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.49663341
  PAW double counting   =      1065.01693115    -1066.77716660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.50816652
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.88460193 eV

  energy without entropy =       -5.88460193  energy(sigma->0) =       -5.88460193


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




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


    POTLOK:  cpu time    0.0917: real time    0.0917
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2126: real time    0.2128
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3264: real time    0.3266

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1020002E-03  (-0.8295203E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2377559 magnetization 

 Broyden mixing:
  rms(total) = 0.39823E-03    rms(broyden)= 0.39822E-03
  rms(prec ) = 0.43750E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5406
  8.1345  4.5338  2.6228  2.2327  2.2327  1.6211  1.0580  0.9955  0.9955  0.9800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1453.18720564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.49661691
  PAW double counting   =      1064.83685336    -1066.59721162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.47551381
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.88470393 eV

  energy without entropy =       -5.88470393  energy(sigma->0) =       -5.88470393


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




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


    POTLOK:  cpu time    0.0914: real time    0.0914
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1753: real time    0.1753
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.2889: real time    0.2889

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.3790868E-04  (-0.3513097E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2377658 magnetization 

 Broyden mixing:
  rms(total) = 0.58833E-04    rms(broyden)= 0.58827E-04
  rms(prec ) = 0.95433E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5656
  8.5176  4.8907  3.0158  2.4957  2.0524  1.6202  1.6202  0.9876  0.9876  1.0012
  1.0327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1453.19064403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.49610248
  PAW double counting   =      1065.15568413    -1066.91580698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.47183432
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.88474184 eV

  energy without entropy =       -5.88474184  energy(sigma->0) =       -5.88474184


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




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


    POTLOK:  cpu time    0.1033: real time    0.1034
    SETDIJ:  cpu time    0.0041: real time    0.0041
     EDDAV:  cpu time    0.1892: real time    0.1892
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0193: real time    0.0193
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3190: real time    0.3191

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9517250E-05  (-0.6626753E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2377674 magnetization 

 Broyden mixing:
  rms(total) = 0.53724E-04    rms(broyden)= 0.53723E-04
  rms(prec ) = 0.69916E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5791
  8.5188  5.1818  3.2352  2.5636  2.5636  2.1276  1.6219  0.9851  0.9851  1.0098
  1.0098  1.1469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1453.19696647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.49609303
  PAW double counting   =      1065.01853755    -1066.77865352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.46551883
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.88475135 eV

  energy without entropy =       -5.88475135  energy(sigma->0) =       -5.88475135


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




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


    POTLOK:  cpu time    0.1014: real time    0.1014
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1885: real time    0.1885
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0217: real time    0.0217
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3172: real time    0.3172

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.2708584E-05  (-0.1059422E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2377676 magnetization 

 Broyden mixing:
  rms(total) = 0.35935E-04    rms(broyden)= 0.35935E-04
  rms(prec ) = 0.44183E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5558
  8.5206  5.4913  3.5763  2.8240  2.4276  1.8705  1.8705  1.6435  1.0557  0.9877
  0.9877  1.0097  0.9607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1453.20308765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.49609520
  PAW double counting   =      1065.10214868    -1066.86227680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.45939037
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.88475406 eV

  energy without entropy =       -5.88475406  energy(sigma->0) =       -5.88475406


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




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


    POTLOK:  cpu time    0.1096: real time    0.1096
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2198: real time    0.2198
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0228: real time    0.0228
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3583: real time    0.3583

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1013527E-05  (-0.2143066E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2377680 magnetization 

 Broyden mixing:
  rms(total) = 0.28569E-04    rms(broyden)= 0.28569E-04
  rms(prec ) = 0.32294E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6519
  8.5847  5.8839  4.6534  3.0451  2.6373  2.3900  2.0988  1.6209  0.9871  0.9871
  0.9776  1.0356  1.0514  1.1732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1453.20516154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.49607364
  PAW double counting   =      1065.09276863    -1066.85289132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.45730137
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.88475508 eV

  energy without entropy =       -5.88475508  energy(sigma->0) =       -5.88475508


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




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


    POTLOK:  cpu time    0.1160: real time    0.1160
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2107: real time    0.2107
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3290: real time    0.3290

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.9120863E-06  (-0.1273371E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.2377680 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1215.86320028
  -Hartree energ DENC   =     -1453.20950563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.49612438
  PAW double counting   =      1065.06348917    -1066.82362452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.45299627
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.88475599 eV

  energy without entropy =       -5.88475599  energy(sigma->0) =       -5.88475599


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7676       2 -58.7676
 
 
 
 E-fermi :  -3.9671     XC(G=0):  -2.0432     alpha+bet : -1.7556

 Fermi energy:        -3.9670988438

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.0388      2.00000
      2     -10.0979      2.00000
      3      -9.4900      2.00000
      4      -4.7920      2.00000
      5       0.6834      0.00000
      6       1.1194      0.00000
      7       1.5418      0.00000
      8       1.9028      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.8317      2.00000
      2     -10.7812      2.00000
      3      -9.5702      2.00000
      4      -7.5331      2.00000
      5      -0.1459      0.00000
      6       3.5870      0.00000
      7       5.4779      0.00000
      8       6.4161      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.0378      2.00000
      2     -11.7482      2.00000
      3      -9.8375      2.00000
      4      -6.1846      2.00000
      5      -1.3721      0.00000
      6       2.0627      0.00000
      7       8.2838      0.00000
      8       9.9192      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.4524      2.00000
      2     -11.0132      2.00000
      3      -9.1909      2.00000
      4      -5.0865      2.00000
      5       0.2018      0.00000
      6       2.3978      0.00000
      7       2.5403      0.00000
      8       3.1994      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.2125      2.00000
      2     -12.0242      2.00000
      3      -9.0376      2.00000
      4      -4.5030      2.00000
      5       0.0823      0.00000
      6       2.9292      0.00000
      7       2.9492      0.00000
      8       3.6384      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0951      2.00000
      2     -12.1224      2.00000
      3      -8.3132      2.00000
      4      -7.9711      2.00000
      5       2.0229      0.00000
      6       3.8380      0.00000
      7       4.6867      0.00000
      8       5.5531      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.3960      2.00000
      2     -12.3407      2.00000
      3      -9.2989      2.00000
      4      -7.3150      2.00000
      5       1.5165      0.00000
      6       4.3246      0.00000
      7       6.4845      0.00000
      8       6.9304      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.3307      2.00000
      2     -13.6116      2.00000
      3      -7.6895      2.00000
      4      -4.8644      2.00000
      5       0.2454      0.00000
      6       0.6706      0.00000
      7       6.4935      0.00000
      8       7.2146      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
 10.314  13.717  -0.027   0.000  -0.001   0.117  -0.000   0.008
 13.717  18.242  -0.036   0.000  -0.001   0.156  -0.000   0.010
 -0.027  -0.036  -4.447   0.000  -0.015   8.638  -0.000   0.025
  0.000   0.000   0.000  -4.306   0.000  -0.000   8.399  -0.000
 -0.001  -0.001  -0.015   0.000  -4.313   0.025  -0.000   8.413
  0.117   0.156   8.638  -0.000   0.025 -18.921   0.000  -0.043
 -0.000  -0.000  -0.000   8.399  -0.000   0.000 -18.513   0.000
  0.008   0.010   0.025  -0.000   8.413  -0.043   0.000 -18.541
 total augmentation occupancy for first ion, spin component:           1
  8.166  -3.461  -1.360   0.000  -0.053  -0.132   0.000   0.001
 -3.461   1.602   0.459   0.000  -0.054   0.066   0.000  -0.001
 -1.360   0.459   2.316   0.000   0.087   0.126   0.000   0.014
  0.000   0.000   0.000   1.617   0.000   0.000   0.107   0.000
 -0.053  -0.054   0.087   0.000   1.513   0.009   0.000   0.116
 -0.132   0.066   0.126   0.000   0.009   0.012   0.000   0.001
  0.000   0.000   0.000   0.107   0.000   0.000   0.007   0.000
  0.001  -0.001   0.014   0.000   0.116   0.001   0.000   0.011


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


    CHARGE:  cpu time    0.0227: real time    0.0227
    FORLOC:  cpu time    0.0041: real time    0.0041
    FORNL :  cpu time    0.0112: real time    0.0112
    STRESS:  cpu time    0.1285: real time    0.1286
    FORCOR:  cpu time    0.1168: real time    0.1168
    FORHAR:  cpu time    0.0273: real time    0.0273
    MIXING:  cpu time    0.0041: real time    0.0041
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.17470

 E6    (eV) :    -0.1197
 E8    (eV) :    -0.0550
 % E8        : 31.50
    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     2.87798     2.87798     2.87798
  Ewald    1366.55477  1539.87545 -1690.56701    28.86009     0.00000     0.00000
  Hartree  1417.83013  1428.89167 -1393.51275     1.64627     0.00000    -0.00000
  E(xc)     -31.06678   -30.88023   -32.02810     0.12435    -0.00000     0.00000
  Local   -2885.53402 -2996.91387  2974.41358   -22.37697    -0.00000    -0.00000
  n-local    -7.06957    -9.85912    -8.85046     1.59487    -0.00000    -0.00000
  augment    -0.83337    -2.06945    -0.76458    -0.14641    -0.00000    -0.00000
  Kinetic   132.39939   134.72790   148.37631   -10.15004     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.10958    -0.14721    -0.00045    -0.01940    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.95106    66.50312    -0.05548    -0.46725     0.00000     0.00000
  in kB     -69.47786   933.23353    -0.77858    -6.55685     0.00000     0.00000
  external pressure =      287.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.143E+02 -.136E+03 -.107E-06   0.198E+02 0.195E+03 -.920E-20   0.523E+01 0.106E+02 -.414E-24   -.271E-04 -.141E-03 0.477E-13
   0.143E+02 0.136E+03 0.107E-06   -.198E+02 -.195E+03 0.102E-19   -.523E+01 -.106E+02 -.931E-24   0.271E-04 0.141E-03 0.487E-13
 -----------------------------------------------------------------------------------------------
   -.452E-12 0.105E-12 -.733E-11   0.000E+00 0.000E+00 0.952E-21   0.888E-15 0.178E-14 -.134E-23   -.205E-15 -.151E-14 0.963E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.79413     -1.00869     10.00000        10.740139     68.885349      0.000000
      3.06393      0.17127     10.00000       -10.740139    -68.885349     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.05945594 eV

  energy  without entropy=       -6.05945594  energy(sigma->0) =       -6.05945594
 
 d Force =-0.2126358E+02[-0.452E+02, 0.272E+01]  d Energy =-0.7331624E+01-0.139E+02
 d Force =-0.7023279E+02[-0.130E+03,-0.109E+02]  d Ewald  =-0.5395635E+02-0.163E+02


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


    POTLOK:  cpu time    0.1131: real time    0.1131


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




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


    WAVPRE:  cpu time    0.0203: real time    0.0204
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0032: real time    0.0032
     LOOP+:  cpu time    5.9332: real time    5.9354


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


    POTLOK:  cpu time    0.1107: real time    0.1107
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1839: real time    0.1839
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0398: real time    0.0398
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3384: real time    0.3384

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.9768137E+01  (-0.6614669E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.0719719 magnetization 

 Broyden mixing:
  rms(total) = 0.98855E+00    rms(broyden)= 0.98852E+00
  rms(prec ) = 0.10696E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1429.14626622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.96418136
  PAW double counting   =      1065.07381468    -1066.83394284
  entropy T*S    EENTRO =        -0.00156862
  eigenvalues    EBANDS =       -71.49004256
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.65289192 eV

  energy without entropy =      -15.65132330  energy(sigma->0) =      -15.65210761


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




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


    POTLOK:  cpu time    0.1153: real time    0.1154
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2141: real time    0.2141
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0200: real time    0.0200
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.3535: real time    0.3536

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1714918E+01  (-0.1514649E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1060535 magnetization 

 Broyden mixing:
  rms(total) = 0.44707E+00    rms(broyden)= 0.44706E+00
  rms(prec ) = 0.47412E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4569
  1.4569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1415.12780330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.29569174
  PAW double counting   =       841.04507311     -842.49277920
  entropy T*S    EENTRO =        -0.00545483
  eigenvalues    EBANDS =       -83.43363405
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93797425 eV

  energy without entropy =      -13.93251942  energy(sigma->0) =      -13.93524683


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




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


    POTLOK:  cpu time    0.0881: real time    0.0881
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2113: real time    0.2113
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0188: real time    0.0188
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.3219: real time    0.3219

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.4892888E+00  (-0.1394911E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1102319 magnetization 

 Broyden mixing:
  rms(total) = 0.17429E+00    rms(broyden)= 0.17423E+00
  rms(prec ) = 0.18079E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4842
  1.3054  1.6629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1411.65179851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.14012573
  PAW double counting   =       635.92267200     -637.22970155
  entropy T*S    EENTRO =        -0.01785208
  eigenvalues    EBANDS =       -86.39306335
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.44868548 eV

  energy without entropy =      -13.43083340  energy(sigma->0) =      -13.43975944


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




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


    POTLOK:  cpu time    0.0861: real time    0.0861
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1774: real time    0.1774
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0188: real time    0.0188
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2859: real time    0.2859

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1806550E-01  (-0.1422985E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1125378 magnetization 

 Broyden mixing:
  rms(total) = 0.61610E-01    rms(broyden)= 0.61608E-01
  rms(prec ) = 0.63646E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4249
  2.0184  0.9376  1.3189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1412.41019560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.17796046
  PAW double counting   =       551.58489770     -552.85202841
  entropy T*S    EENTRO =        -0.02700583
  eigenvalues    EBANDS =       -85.68518059
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.43061998 eV

  energy without entropy =      -13.40361415  energy(sigma->0) =      -13.41711707


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




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


    POTLOK:  cpu time    0.0866: real time    0.0866
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1949: real time    0.1949
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0186: real time    0.0186
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3040: real time    0.3040

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.6120111E-03  (-0.5059772E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1124151 magnetization 

 Broyden mixing:
  rms(total) = 0.27579E-01    rms(broyden)= 0.27578E-01
  rms(prec ) = 0.29122E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5806
  2.4520  1.7227  0.9400  1.2077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1411.95336864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.17305265
  PAW double counting   =       521.85167437     -523.09860980
  entropy T*S    EENTRO =        -0.02681492
  eigenvalues    EBANDS =       -86.15687390
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.43000797 eV

  energy without entropy =      -13.40319305  energy(sigma->0) =      -13.41660051


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




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


    POTLOK:  cpu time    0.0865: real time    0.0865
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1779: real time    0.1779
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0188: real time    0.0188
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2870: real time    0.2870

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.3062663E-03  (-0.1645451E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1115180 magnetization 

 Broyden mixing:
  rms(total) = 0.76835E-02    rms(broyden)= 0.76824E-02
  rms(prec ) = 0.92846E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4413
  2.4872  1.3850  1.3850  0.9746  0.9746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1411.29640240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.16488692
  PAW double counting   =       506.83841450     -508.07290150
  entropy T*S    EENTRO =        -0.02534371
  eigenvalues    EBANDS =       -86.81928778
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.42970170 eV

  energy without entropy =      -13.40435799  energy(sigma->0) =      -13.41702985


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




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


    POTLOK:  cpu time    0.0864: real time    0.0864
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2073: real time    0.2074
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0188: real time    0.0188
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3165: real time    0.3166

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.9225705E-04  (-0.3755579E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1120057 magnetization 

 Broyden mixing:
  rms(total) = 0.41135E-02    rms(broyden)= 0.41129E-02
  rms(prec ) = 0.57554E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5389
  2.3810  2.3810  1.5167  1.2380  0.9795  0.7370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1411.09785972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.16137986
  PAW double counting   =       506.86037161     -508.09399853
  entropy T*S    EENTRO =        -0.02595838
  eigenvalues    EBANDS =       -87.01447656
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.42960944 eV

  energy without entropy =      -13.40365107  energy(sigma->0) =      -13.41663026


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




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


    POTLOK:  cpu time    0.0877: real time    0.0877
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2027: real time    0.2030
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0210: real time    0.0210
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3159: real time    0.3162

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2331578E-04  (-0.1017726E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1120040 magnetization 

 Broyden mixing:
  rms(total) = 0.18220E-02    rms(broyden)= 0.18220E-02
  rms(prec ) = 0.33062E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5649
  2.9055  2.4256  1.5265  1.2932  0.9722  0.9722  0.8593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1410.65290732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.15590003
  PAW double counting   =       508.32195745     -509.55542893
  entropy T*S    EENTRO =        -0.02590193
  eigenvalues    EBANDS =       -87.45413772
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.42958613 eV

  energy without entropy =      -13.40368420  energy(sigma->0) =      -13.41663516


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




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


    POTLOK:  cpu time    0.0962: real time    0.0962
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1986: real time    0.1986
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0241: real time    0.0241
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3238: real time    0.3239

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.1456397E-04  (-0.5349383E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1119751 magnetization 

 Broyden mixing:
  rms(total) = 0.12011E-02    rms(broyden)= 0.12011E-02
  rms(prec ) = 0.20606E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8557
  4.4687  2.6246  2.3422  1.3712  1.2524  0.9996  0.9996  0.7874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1410.25851922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.15247410
  PAW double counting   =       508.78782932     -510.02150681
  entropy T*S    EENTRO =        -0.02580974
  eigenvalues    EBANDS =       -87.84500063
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.42960069 eV

  energy without entropy =      -13.40379095  energy(sigma->0) =      -13.41669582


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




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


    POTLOK:  cpu time    0.1036: real time    0.1036
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2269: real time    0.2270
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0248: real time    0.0249
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3606: real time    0.3608

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1956911E-04  (-0.5981574E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1119445 magnetization 

 Broyden mixing:
  rms(total) = 0.45353E-03    rms(broyden)= 0.45331E-03
  rms(prec ) = 0.68844E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1233
  6.7041  2.7064  2.1728  2.1728  1.2718  1.2718  1.0553  0.9639  0.7906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1409.79995275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.14991661
  PAW double counting   =       509.21230717     -510.44686359
  entropy T*S    EENTRO =        -0.02572356
  eigenvalues    EBANDS =       -88.30023641
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.42962026 eV

  energy without entropy =      -13.40389671  energy(sigma->0) =      -13.41675848


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




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


    POTLOK:  cpu time    0.1103: real time    0.1103
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2392: real time    0.2392
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0253: real time    0.0253
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3803: real time    0.3803

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1289219E-04  (-0.6462751E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1119224 magnetization 

 Broyden mixing:
  rms(total) = 0.69226E-03    rms(broyden)= 0.69225E-03
  rms(prec ) = 0.78767E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1356
  7.2915  2.6502  2.6502  2.1608  1.4879  0.7991  1.2339  0.9440  1.0689  1.0689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1409.70322915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.14937707
  PAW double counting   =       509.12515130     -510.35942757
  entropy T*S    EENTRO =        -0.02567768
  eigenvalues    EBANDS =       -88.39675941
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.42963315 eV

  energy without entropy =      -13.40395548  energy(sigma->0) =      -13.41679432


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




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


    POTLOK:  cpu time    0.1106: real time    0.1107
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2526: real time    0.2526
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0257: real time    0.0257
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3948: real time    0.3948

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1163534E-04  (-0.5322649E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1119786 magnetization 

 Broyden mixing:
  rms(total) = 0.37632E-03    rms(broyden)= 0.37626E-03
  rms(prec ) = 0.42812E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3130
  8.0366  4.2049  2.6137  2.2449  1.8916  1.4487  1.2095  1.0505  1.0008  0.9389
  0.8025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1409.68477149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.14937269
  PAW double counting   =       508.96587088     -510.19999385
  entropy T*S    EENTRO =        -0.02575311
  eigenvalues    EBANDS =       -88.41530219
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.42964479 eV

  energy without entropy =      -13.40389168  energy(sigma->0) =      -13.41676823


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




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


    POTLOK:  cpu time    0.1085: real time    0.1085
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2439: real time    0.2451
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0339: real time    0.0346
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3930: real time    0.3948

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.6130057E-05  (-0.1451590E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1119569 magnetization 

 Broyden mixing:
  rms(total) = 0.67475E-04    rms(broyden)= 0.67460E-04
  rms(prec ) = 0.89527E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2509
  8.2502  4.0825  2.6899  2.4497  2.0608  1.3221  1.3221  0.8004  1.0038  1.0038
  1.0129  1.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1409.67372102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.14959540
  PAW double counting   =       508.95055094     -510.18475460
  entropy T*S    EENTRO =        -0.02572566
  eigenvalues    EBANDS =       -88.42652826
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.42965092 eV

  energy without entropy =      -13.40392526  energy(sigma->0) =      -13.41678809


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time    0.1065: real time    0.1065
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1888: real time    0.1888
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0195: real time    0.0195
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3198: real time    0.3198

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2112871E-05  (-0.1368285E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1119608 magnetization 

 Broyden mixing:
  rms(total) = 0.72305E-04    rms(broyden)= 0.72305E-04
  rms(prec ) = 0.88118E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3203
  8.4274  4.9580  2.6546  2.6065  2.2424  1.8612  1.4501  1.2090  0.8026  1.0668
  1.0192  0.9331  0.9331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1409.67021873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.14957201
  PAW double counting   =       509.00960899     -510.24384841
  entropy T*S    EENTRO =        -0.02573153
  eigenvalues    EBANDS =       -88.42996763
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.42965303 eV

  energy without entropy =      -13.40392150  energy(sigma->0) =      -13.41678727


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0911: real time    0.0911
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1560: real time    0.1560
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2488: real time    0.2488

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.7484849E-06  (-0.9250990E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1119608 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1162.60237568
  -Hartree energ DENC   =     -1409.66611734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.14957286
  PAW double counting   =       509.01846841     -510.25270601
  entropy T*S    EENTRO =        -0.02572765
  eigenvalues    EBANDS =       -88.43407632
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.42965378 eV

  energy without entropy =      -13.40392613  energy(sigma->0) =      -13.41678995


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.3505       2 -59.3505
 
 
 
 E-fermi :  -3.8110     XC(G=0):  -2.1984     alpha+bet : -1.7556

 Fermi energy:        -3.8109752457

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.3276      2.00000
      2      -9.4604      2.00000
      3      -8.3983      2.00000
      4      -5.1673      2.00000
      5       0.9074      0.00000
      6       1.6992      0.00000
      7       1.7634      0.00000
      8       2.1046      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.9377      2.00000
      2     -11.8441      2.00000
      3      -7.8227      2.00000
      4      -5.9912      2.00000
      5      -3.8612      1.52212
      6       0.6059      0.00000
      7       5.3860      0.00000
      8       6.6299      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.0963      2.00000
      2     -13.9947      2.00000
      3      -9.8863      2.00000
      4      -5.6016      2.00000
      5      -3.5721      0.00073
      6      -1.3817      0.00000
      7       8.4758      0.00000
      8       9.1550      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.3473      2.00000
      2     -11.6599      2.00000
      3      -8.3595      2.00000
      4      -3.8115      1.00545
      5       0.4533      0.00000
      6       1.4814      0.00000
      7       2.2240      0.00000
      8       3.3976      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.0800      2.00000
      2     -12.1786      2.00000
      3      -7.9342      2.00000
      4      -5.5844      2.00000
      5       0.3977      0.00000
      6       2.4907      0.00000
      7       3.3972      0.00000
      8       3.7845      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.6504      2.00000
      2     -12.9221      2.00000
      3      -6.5794      2.00000
      4      -5.6893      2.00000
      5      -0.3193      0.00000
      6       2.7696      0.00000
      7       4.1577      0.00000
      8       4.4179      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.2438      2.00000
      2     -12.3797      2.00000
      3     -10.3174      2.00000
      4      -4.8677      2.00000
      5      -1.3095      0.00000
      6      -0.3508      0.00000
      7       6.7192      0.00000
      8       7.3238      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.2653      2.00000
      2     -16.5897      2.00000
      3      -4.9155      2.00000
      4      -3.7977      0.85063
      5      -3.7760      0.62107
      6       0.8305      0.00000
      7       6.3230      0.00000
      8       7.1909      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
 10.272  13.662   0.000  -0.000   0.001  -0.001   0.000  -0.002
 13.662  18.169   0.000  -0.000   0.001  -0.001   0.000  -0.003
  0.000   0.000  -4.414  -0.000  -0.000   8.650   0.000  -0.000
 -0.000  -0.000  -0.000  -4.418  -0.000   0.000   8.660   0.000
  0.001   0.001  -0.000  -0.000  -4.422  -0.000   0.000   8.663
 -0.001  -0.001   8.650   0.000  -0.000 -19.089  -0.000   0.001
  0.000   0.000   0.000   8.660   0.000  -0.000 -19.113  -0.000
 -0.002  -0.003  -0.000   0.000   8.663   0.001  -0.000 -19.116
 total augmentation occupancy for first ion, spin component:           1
  5.292  -2.099  -0.211   0.000   0.269  -0.031   0.000   0.036
 -2.099   1.059   0.164   0.000  -0.174   0.016   0.000  -0.017
 -0.211   0.164   1.401  -0.000   0.097   0.098   0.000   0.018
  0.000   0.000  -0.000   0.973   0.000   0.000   0.045   0.000
  0.269  -0.174   0.097   0.000   1.357   0.018   0.000   0.115
 -0.031   0.016   0.098   0.000   0.018   0.009   0.000   0.002
  0.000   0.000   0.000   0.045   0.000   0.000   0.002   0.000
  0.036  -0.017   0.018   0.000   0.115   0.002   0.000   0.012


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


    CHARGE:  cpu time    0.0304: real time    0.0304
    FORLOC:  cpu time    0.0035: real time    0.0035
    FORNL :  cpu time    0.0155: real time    0.0155
    STRESS:  cpu time    0.0882: real time    0.0882
    FORCOR:  cpu time    0.0915: real time    0.0915
    FORHAR:  cpu time    0.0226: real time    0.0226
    MIXING:  cpu time    0.0032: real time    0.0032
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.13045

 E6    (eV) :    -0.0896
 E8    (eV) :    -0.0408
 % E8        : 31.30
    FORVDW:  cpu time    0.0028: real time    0.0028

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     2.87798     2.87798     2.87798
  Ewald    1435.97686  1417.19245 -1690.56703    15.67183    -0.00000    -0.00000
  Hartree  1404.73899  1403.03611 -1398.11693     2.20422     0.00000    -0.00000
  E(xc)     -28.06381   -28.17523   -29.36469     0.06853     0.00000    -0.00000
  Local   -2926.07087 -2911.95607  2990.50716   -16.75777     0.00000    -0.00000
  n-local    -0.83244    -2.29311    -0.55639     0.43272    -0.00000     0.00000
  augment    -0.40803    -0.37122    -0.41259     0.00235    -0.00000    -0.00000
  Kinetic   109.24734   116.60344   125.60406    -5.86134    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.03868     0.18876    -0.00033    -0.08680    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -2.49530    -2.89687    -0.02875    -4.32627     0.00000     0.00000
  in kB     -35.01638   -40.65153    -0.40345   -60.71022     0.00000     0.00000
  external pressure =      -25.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.139E+02 -.177E+02 0.299E-08   -.145E+02 0.165E+02 0.192E-19   0.124E+01 -.373E+01 -.310E-24   -.112E-03 0.951E-05 0.235E-13
   -.139E+02 0.177E+02 -.298E-08   0.145E+02 -.165E+02 -.195E-19   -.124E+01 0.373E+01 -.207E-24   0.112E-03 -.951E-05 0.232E-13
 -----------------------------------------------------------------------------------------------
   0.115E-12 -.637E-13 0.644E-11   0.355E-14 0.711E-14 -.275E-21   0.000E+00 0.000E+00 -.517E-24   0.178E-15 -.544E-16 0.467E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.71703     -0.68687     10.00000         0.704913     -5.006631     -0.000000
      3.14103     -0.15055     10.00000        -0.704913      5.006631      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.56010304 eV

  energy  without entropy=      -13.53437539  energy(sigma->0) =      -13.54723922
 
 d Force = 0.1967491E+02[-0.333E+01, 0.427E+02]  d Energy = 0.7500647E+01 0.122E+02
 d Force = 0.6753128E+02[ 0.129E+02, 0.122E+03]  d Ewald  = 0.5326082E+02 0.143E+02


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


    POTLOK:  cpu time    0.0932: real time    0.0932


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




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


    WAVPRE:  cpu time    0.0160: real time    0.0160
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0024: real time    0.0024
     LOOP+:  cpu time    5.3154: real time    5.3179


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


    POTLOK:  cpu time    0.0924: real time    0.0924
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1591: real time    0.1591
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2732: real time    0.2732

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1337630E+01  (-0.1439842E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1694942 magnetization 

 Broyden mixing:
  rms(total) = 0.37558E+00    rms(broyden)= 0.37551E+00
  rms(prec ) = 0.39947E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1414.99453911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.49038149
  PAW double counting   =       509.01889225     -510.25312664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.50228956
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.76728263 eV

  energy without entropy =      -14.76728263  energy(sigma->0) =      -14.76728263


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




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


    POTLOK:  cpu time    0.0897: real time    0.0897
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2051: real time    0.2051
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.3163: real time    0.3163

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1839437E+00  (-0.1944377E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1768911 magnetization 

 Broyden mixing:
  rms(total) = 0.20572E+00    rms(broyden)= 0.20570E+00
  rms(prec ) = 0.22045E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7837
  1.7837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1417.77478109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.65874540
  PAW double counting   =       602.50095302     -603.78212930
  entropy T*S    EENTRO =        -0.00007924
  eigenvalues    EBANDS =       -95.65944670
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.58333898 eV

  energy without entropy =      -14.58325974  energy(sigma->0) =      -14.58329936


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




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


    POTLOK:  cpu time    0.0897: real time    0.0897
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2082: real time    0.2082
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.3194: real time    0.3194

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.1274934E+00  (-0.5156602E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1636999 magnetization 

 Broyden mixing:
  rms(total) = 0.69233E-01    rms(broyden)= 0.69207E-01
  rms(prec ) = 0.73419E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2825
  0.7748  1.7901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1421.85749561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.89425927
  PAW double counting   =       683.66915926     -685.03018258
  entropy T*S    EENTRO =        -0.01410357
  eigenvalues    EBANDS =       -91.59088133
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45584562 eV

  energy without entropy =      -14.44174205  energy(sigma->0) =      -14.44879384


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




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


    POTLOK:  cpu time    0.0904: real time    0.0904
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2359: real time    0.2360
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0202: real time    0.0202
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.3507: real time    0.3508

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.3803915E-02  (-0.2245337E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1671101 magnetization 

 Broyden mixing:
  rms(total) = 0.31091E-01    rms(broyden)= 0.31088E-01
  rms(prec ) = 0.31694E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3655
  2.1911  0.9527  0.9527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1421.92231685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.88610681
  PAW double counting   =       690.77890550     -692.13559395
  entropy T*S    EENTRO =        -0.01170729
  eigenvalues    EBANDS =       -91.52083485
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45204170 eV

  energy without entropy =      -14.44033441  energy(sigma->0) =      -14.44618806


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




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


    POTLOK:  cpu time    0.1013: real time    0.1013
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2709: real time    0.2709
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0229: real time    0.0229
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3998: real time    0.3998

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.8760378E-03  (-0.2301503E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1660011 magnetization 

 Broyden mixing:
  rms(total) = 0.22293E-01    rms(broyden)= 0.22292E-01
  rms(prec ) = 0.23854E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4857
  2.4502  1.6588  1.0343  0.7995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1422.40752893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90815271
  PAW double counting   =       710.40857653     -711.76875115
  entropy T*S    EENTRO =        -0.01258611
  eigenvalues    EBANDS =       -91.05417972
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45291774 eV

  energy without entropy =      -14.44033163  energy(sigma->0) =      -14.44662469


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




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


    POTLOK:  cpu time    0.1083: real time    0.1083
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2288: real time    0.2288
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0237: real time    0.0237
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3659: real time    0.3659

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.7249979E-03  (-0.1980645E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1678227 magnetization 

 Broyden mixing:
  rms(total) = 0.49224E-02    rms(broyden)= 0.49106E-02
  rms(prec ) = 0.54922E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3294
  2.3853  1.7136  0.9734  0.9734  0.6013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1422.45983455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90077905
  PAW double counting   =       718.18463827     -719.53851445
  entropy T*S    EENTRO =        -0.01043798
  eigenvalues    EBANDS =       -91.00222201
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45219274 eV

  energy without entropy =      -14.44175476  energy(sigma->0) =      -14.44697375


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




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


    POTLOK:  cpu time    0.1130: real time    0.1130
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2059: real time    0.2059
       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    0.3482: real time    0.3482

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.3108729E-04  (-0.1015615E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1676901 magnetization 

 Broyden mixing:
  rms(total) = 0.22453E-02    rms(broyden)= 0.22450E-02
  rms(prec ) = 0.27323E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6087
  2.7082  2.7082  1.5750  1.1184  0.8432  0.6993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1422.49846601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90054696
  PAW double counting   =       717.77901659     -719.13248836
  entropy T*S    EENTRO =        -0.01071789
  eigenvalues    EBANDS =       -90.96351405
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45222383 eV

  energy without entropy =      -14.44150594  energy(sigma->0) =      -14.44686489


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




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


    POTLOK:  cpu time    0.1163: real time    0.1163
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2279: real time    0.2280
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0238: real time    0.0238
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3734: real time    0.3736

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6778501E-04  (-0.5475905E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1674133 magnetization 

 Broyden mixing:
  rms(total) = 0.28163E-02    rms(broyden)= 0.28157E-02
  rms(prec ) = 0.31438E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4559
  2.5970  1.9167  1.4786  1.4786  0.7292  0.9115  1.0798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1422.66684327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90206303
  PAW double counting   =       717.17159259     -718.52474929
  entropy T*S    EENTRO =        -0.01116386
  eigenvalues    EBANDS =       -90.79658976
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45229162 eV

  energy without entropy =      -14.44112776  energy(sigma->0) =      -14.44670969


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




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


    POTLOK:  cpu time    0.1151: real time    0.1151
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2960: real time    0.2960
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0207: real time    0.0207
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.4368: real time    0.4368

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.8009764E-05  (-0.8864429E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1675110 magnetization 

 Broyden mixing:
  rms(total) = 0.11494E-02    rms(broyden)= 0.11493E-02
  rms(prec ) = 0.14489E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8100
  4.2194  2.8023  2.3065  1.5471  1.1724  0.9565  0.7380  0.7380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1422.68958264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90247303
  PAW double counting   =       717.64773920     -719.00098620
  entropy T*S    EENTRO =        -0.01099521
  eigenvalues    EBANDS =       -90.77433071
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45228361 eV

  energy without entropy =      -14.44128839  energy(sigma->0) =      -14.44678600


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




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


    POTLOK:  cpu time    0.1004: real time    0.1004
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1842: real time    0.1842
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3073: real time    0.3073

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1118937E-03  (-0.3830787E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1676327 magnetization 

 Broyden mixing:
  rms(total) = 0.12807E-02    rms(broyden)= 0.12803E-02
  rms(prec ) = 0.13832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6458
  4.5414  2.5509  2.0120  1.3205  1.3205  0.9714  0.7505  0.7505  0.5950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1422.94887988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90496131
  PAW double counting   =       716.91456898     -718.26816834
  entropy T*S    EENTRO =        -0.01075153
  eigenvalues    EBANDS =       -90.51752496
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45239550 eV

  energy without entropy =      -14.44164397  energy(sigma->0) =      -14.44701974


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




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


    POTLOK:  cpu time    0.0940: real time    0.0940
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2085: real time    0.2085
       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    0.3244: real time    0.3244

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.2809911E-05  (-0.2949071E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1675650 magnetization 

 Broyden mixing:
  rms(total) = 0.45227E-03    rms(broyden)= 0.45219E-03
  rms(prec ) = 0.49830E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0190
  6.4194  2.7764  2.7764  2.0243  1.3304  1.3304  1.0035  1.0035  0.7365  0.7891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1422.94192040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90492443
  PAW double counting   =       716.94686012     -718.30041878
  entropy T*S    EENTRO =        -0.01086059
  eigenvalues    EBANDS =       -90.52437640
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45239269 eV

  energy without entropy =      -14.44153210  energy(sigma->0) =      -14.44696240


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




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


    POTLOK:  cpu time    0.0948: real time    0.0948
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1886: real time    0.1886
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3053: real time    0.3053

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.3310017E-04  (-0.1122760E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1675571 magnetization 

 Broyden mixing:
  rms(total) = 0.19692E-03    rms(broyden)= 0.19688E-03
  rms(prec ) = 0.21184E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9551
  7.1639  3.0287  2.4471  1.9200  1.3197  1.3197  0.9865  0.8966  0.8966  0.7341
  0.7936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1422.97154014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90465332
  PAW double counting   =       717.35965517     -718.71295523
  entropy T*S    EENTRO =        -0.01087703
  eigenvalues    EBANDS =       -90.49476080
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45242579 eV

  energy without entropy =      -14.44154876  energy(sigma->0) =      -14.44698727


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




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


    POTLOK:  cpu time    0.0917: real time    0.0917
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1948: real time    0.1948
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0184: real time    0.0184
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3094: real time    0.3094

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3336882E-05  (-0.1667537E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1675610 magnetization 

 Broyden mixing:
  rms(total) = 0.15497E-03    rms(broyden)= 0.15497E-03
  rms(prec ) = 0.17075E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1335
  7.9761  3.6228  2.5245  2.0951  2.0951  1.3433  1.3433  1.0670  1.0670  0.9429
  0.7383  0.7865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1422.98037430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90470946
  PAW double counting   =       717.27662053     -718.62997299
  entropy T*S    EENTRO =        -0.01086825
  eigenvalues    EBANDS =       -90.48594251
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45242913 eV

  energy without entropy =      -14.44156087  energy(sigma->0) =      -14.44699500


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




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


    POTLOK:  cpu time    0.0939: real time    0.0939
    SETDIJ:  cpu time    0.0016: real time    0.0015
     EDDAV:  cpu time    0.1943: real time    0.1943
       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    0.3103: real time    0.3103

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.9151231E-05  (-0.4174463E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1675552 magnetization 

 Broyden mixing:
  rms(total) = 0.35718E-04    rms(broyden)= 0.35697E-04
  rms(prec ) = 0.40984E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1859
  8.3049  4.2445  2.8965  2.3630  1.9059  1.3955  1.3955  1.2085  1.2085  0.7381
  0.7873  0.9842  0.9842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1422.98475648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90469164
  PAW double counting   =       717.25068038     -718.60408312
  entropy T*S    EENTRO =        -0.01087740
  eigenvalues    EBANDS =       -90.48149223
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45243828 eV

  energy without entropy =      -14.44156088  energy(sigma->0) =      -14.44699958


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




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


    POTLOK:  cpu time    0.0928: real time    0.0928
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1767: real time    0.1769
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0251: real time    0.0251
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.3022: real time    0.3025

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1677008E-05  (-0.7426921E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1675521 magnetization 

 Broyden mixing:
  rms(total) = 0.44225E-04    rms(broyden)= 0.44214E-04
  rms(prec ) = 0.48729E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2379
  8.5087  5.0315  2.8488  2.4077  2.3468  1.7880  1.3770  1.3770  0.7378  0.7879
  0.9609  1.0560  1.0560  1.0470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1422.98505144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90467997
  PAW double counting   =       717.24966107     -718.60306194
  entropy T*S    EENTRO =        -0.01088254
  eigenvalues    EBANDS =       -90.48118401
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45243996 eV

  energy without entropy =      -14.44155742  energy(sigma->0) =      -14.44699869


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




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


    POTLOK:  cpu time    0.1061: real time    0.1061
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2070: real time    0.2071
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3150: real time    0.3150

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4852146E-06  (-0.1343855E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1675521 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.29484233
  -Hartree energ DENC   =     -1422.98651840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90467233
  PAW double counting   =       717.24682827     -718.60021942
  entropy T*S    EENTRO =        -0.01087774
  eigenvalues    EBANDS =       -90.47972440
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.45244044 eV

  energy without entropy =      -14.44156270  energy(sigma->0) =      -14.44700157


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.6343       2 -58.6343
 
 
 
 E-fermi :  -3.6957     XC(G=0):  -2.1436     alpha+bet : -1.7556

 Fermi energy:        -3.6957131024

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.3568      2.00000
      2      -9.5489      2.00000
      3      -8.5526      2.00000
      4      -5.0583      2.00000
      5       0.9519      0.00000
      6       1.4128      0.00000
      7       1.6991      0.00000
      8       1.9752      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.4451      2.00000
      2     -10.9213      2.00000
      3      -9.7108      2.00000
      4      -6.2415      2.00000
      5      -1.9773      0.00000
      6       1.5174      0.00000
      7       5.4177      0.00000
      8       6.1943      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.6785      2.00000
      2     -13.3247      2.00000
      3      -9.9686      2.00000
      4      -3.7467      1.52898
      5      -3.6447      0.47102
      6      -1.0751      0.00000
      7       9.0559      0.00000
      8       9.1846      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.5189      2.00000
      2     -11.5463      2.00000
      3      -8.4466      2.00000
      4      -4.1927      2.00000
      5       0.1930      0.00000
      6       2.2181      0.00000
      7       2.2803      0.00000
      8       3.1553      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.2179      2.00000
      2     -12.3874      2.00000
      3      -8.1626      2.00000
      4      -5.5489      2.00000
      5       1.7803      0.00000
      6       2.4378      0.00000
      7       3.4146      0.00000
      8       3.6454      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.9557      2.00000
      2     -12.2917      2.00000
      3      -7.8216      2.00000
      4      -7.1270      2.00000
      5       1.5320      0.00000
      6       3.4948      0.00000
      7       4.4650      0.00000
      8       5.6144      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.7584      2.00000
      2     -12.3413      2.00000
      3     -10.6619      2.00000
      4      -5.6842      2.00000
      5       0.7318      0.00000
      6       1.1919      0.00000
      7       6.8012      0.00000
      8       6.9342      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.4458      2.00000
      2     -15.5140      2.00000
      3      -5.9254      2.00000
      4      -4.8408      2.00000
      5      -2.0761      0.00000
      6       1.8308      0.00000
      7       6.3601      0.00000
      8       7.2582      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
 10.245  13.625   0.001   0.000   0.002   0.003  -0.000  -0.006
 13.625  18.120   0.001   0.000   0.002   0.004  -0.000  -0.007
  0.001   0.001  -4.378  -0.000  -0.002   8.563   0.000   0.004
  0.000   0.000  -0.000  -4.365   0.000   0.000   8.544  -0.000
  0.002   0.002  -0.002   0.000  -4.369   0.004  -0.000   8.552
  0.003   0.004   8.563   0.000   0.004 -18.884  -0.000  -0.008
 -0.000  -0.000   0.000   8.544  -0.000  -0.000 -18.864   0.000
 -0.006  -0.007   0.004  -0.000   8.552  -0.008   0.000 -18.879
 total augmentation occupancy for first ion, spin component:           1
  7.024  -3.008  -0.995   0.000   0.183  -0.145  -0.000   0.024
 -3.008   1.414   0.549  -0.000  -0.125   0.073   0.000  -0.012
 -0.995   0.549   1.965   0.000   0.036   0.164   0.000   0.019
  0.000  -0.000   0.000   1.175   0.000   0.000   0.065   0.000
  0.183  -0.125   0.036   0.000   1.297   0.019   0.000   0.107
 -0.145   0.073   0.164   0.000   0.019   0.017   0.000   0.002
 -0.000   0.000   0.000   0.065   0.000   0.000   0.004   0.000
  0.024  -0.012   0.019   0.000   0.107   0.002   0.000   0.011


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


    CHARGE:  cpu time    0.0212: real time    0.0212
    FORLOC:  cpu time    0.0034: real time    0.0034
    FORNL :  cpu time    0.0098: real time    0.0098
    STRESS:  cpu time    0.1165: real time    0.1165
    FORCOR:  cpu time    0.1104: real time    0.1104
    FORHAR:  cpu time    0.0267: real time    0.0267
    MIXING:  cpu time    0.0040: real time    0.0040
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.16560

 E6    (eV) :    -0.1136
 E8    (eV) :    -0.0520
 % E8        : 31.39
    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     2.87798     2.87798     2.87798
  Ewald    1402.95225  1463.90955 -1690.56702    18.24832    -0.00000    -0.00000
  Hartree  1406.75769  1412.28879 -1396.05786     2.41953     0.00000    -0.00000
  E(xc)     -29.03546   -29.06987   -30.19830     0.11130     0.00000     0.00000
  Local   -2901.05607 -2954.28183  2985.33117   -18.90382    -0.00000     0.00000
  n-local    -3.71839    -6.74140    -4.94821     1.39520     0.00000     0.00000
  augment    -0.63540    -0.71203    -0.60880    -0.01606     0.00000     0.00000
  Kinetic   113.19402   124.06488   134.13747   -12.52521    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.05675    -0.01453    -0.00042    -0.07247     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.60662    12.32154    -0.03401    -9.34322     0.00000     0.00000
  in kB    -120.77611   172.90736    -0.47721  -131.11274     0.00000     0.00000
  external pressure =       17.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.455E+01 -.684E+02 0.182E-07   -.665E+01 0.704E+02 0.512E-19   0.661E+00 0.884E+00 -.207E-24   -.724E-05 0.110E-03 0.588E-13
   -.455E+01 0.684E+02 -.182E-07   0.665E+01 -.704E+02 -.513E-19   -.661E+00 -.884E+00 0.414E-24   0.724E-05 -.110E-03 0.561E-13
 -----------------------------------------------------------------------------------------------
   0.158E-12 0.235E-13 -.793E-12   0.178E-14 0.000E+00 -.886E-22   0.000E+00 -.111E-15 0.207E-24   0.139E-14 -.187E-14 0.115E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.75558     -0.84778     10.00000        -1.378835      2.860151      0.000000
      3.10248      0.01036     10.00000         1.378835     -2.860151     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.61803560 eV

  energy  without entropy=      -14.60715786  energy(sigma->0) =      -14.61259673
 
 d Force = 0.3194088E+00[-0.103E+01, 0.167E+01]  d Energy = 0.1057933E+01-0.739E+00
 d Force =-0.1480618E+02[-0.232E+02,-0.644E+01]  d Ewald  =-0.1369247E+02-0.111E+01


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


    POTLOK:  cpu time    0.1084: real time    0.1084


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




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


    WAVPRE:  cpu time    0.0200: real time    0.0200
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0032: real time    0.0032
     LOOP+:  cpu time    5.7863: real time    5.7869


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


    POTLOK:  cpu time    0.1084: real time    0.1084
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1895: real time    0.1895
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0243: real time    0.0243
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3260: real time    0.3260

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1613484E+00  (-0.2656153E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1348759 magnetization 

 Broyden mixing:
  rms(total) = 0.17665E+00    rms(broyden)= 0.17658E+00
  rms(prec ) = 0.18755E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1169.06552704
  -Hartree energ DENC   =     -1419.70739367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.69339056
  PAW double counting   =       717.24118880     -718.59458041
  entropy T*S    EENTRO =        -0.00000552
  eigenvalues    EBANDS =       -86.49047174
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.61378834 eV

  energy without entropy =      -14.61378282  energy(sigma->0) =      -14.61378558


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




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


    POTLOK:  cpu time    0.1130: real time    0.1131
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2494: real time    0.2495
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0246: real time    0.0246
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3919: real time    0.3920

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.5279016E-01  (-0.2902790E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1384364 magnetization 

 Broyden mixing:
  rms(total) = 0.91586E-01    rms(broyden)= 0.91579E-01
  rms(prec ) = 0.97525E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8499
  1.8499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1169.06552704
  -Hartree energ DENC   =     -1418.65574780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.62230479
  PAW double counting   =       665.31704602     -666.63506120
  entropy T*S    EENTRO =        -0.00000110
  eigenvalues    EBANDS =       -87.45362254
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.56099819 eV

  energy without entropy =      -14.56099709  energy(sigma->0) =      -14.56099764


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




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


    POTLOK:  cpu time    0.1112: real time    0.1112
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2574: real time    0.2574
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0244: real time    0.0244
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3980: real time    0.3980

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.2584176E-01  (-0.7792728E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1394611 magnetization 

 Broyden mixing:
  rms(total) = 0.15746E-01    rms(broyden)= 0.15743E-01
  rms(prec ) = 0.16242E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5199
  0.9580  2.0818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1169.06552704
  -Hartree energ DENC   =     -1418.06276113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57251586
  PAW double counting   =       621.93398163     -623.22589870
  entropy T*S    EENTRO =        -0.00000076
  eigenvalues    EBANDS =       -87.99707696
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.53515643 eV

  energy without entropy =      -14.53515566  energy(sigma->0) =      -14.53515605


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




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


    POTLOK:  cpu time    0.1129: real time    0.1129
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2637: real time    0.2637
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0194: real time    0.0194
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.4004: real time    0.4004

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.5681422E-03  (-0.7388717E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1396927 magnetization 

 Broyden mixing:
  rms(total) = 0.99066E-02    rms(broyden)= 0.99063E-02
  rms(prec ) = 0.10192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5003
  2.0817  1.2096  1.2096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1169.06552704
  -Hartree energ DENC   =     -1418.11456113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57213891
  PAW double counting   =       613.80789680     -615.09756395
  entropy T*S    EENTRO =        -0.00000100
  eigenvalues    EBANDS =       -87.94771784
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.53572457 eV

  energy without entropy =      -14.53572357  energy(sigma->0) =      -14.53572407


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




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


    POTLOK:  cpu time    0.0937: real time    0.0937
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1898: real time    0.1898
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3053: real time    0.3053

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3013859E-04  (-0.2117888E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1396436 magnetization 

 Broyden mixing:
  rms(total) = 0.37849E-02    rms(broyden)= 0.37849E-02
  rms(prec ) = 0.38816E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6027
  2.3609  1.1022  1.1022  1.8452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1169.06552704
  -Hartree energ DENC   =     -1418.18465570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57475795
  PAW double counting   =       610.73526142     -612.02549624
  entropy T*S    EENTRO =        -0.00000124
  eigenvalues    EBANDS =       -87.87964425
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.53569443 eV

  energy without entropy =      -14.53569319  energy(sigma->0) =      -14.53569381


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




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


    POTLOK:  cpu time    0.0897: real time    0.0897
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1905: real time    0.1905
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3023: real time    0.3023

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.7022310E-05  (-0.3979003E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1396147 magnetization 

 Broyden mixing:
  rms(total) = 0.67388E-03    rms(broyden)= 0.67386E-03
  rms(prec ) = 0.69327E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7476
  2.3589  2.3589  1.8829  0.9731  1.1641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1169.06552704
  -Hartree energ DENC   =     -1418.21360756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57557897
  PAW double counting   =       608.87976941     -610.16996652
  entropy T*S    EENTRO =        -0.00000137
  eigenvalues    EBANDS =       -87.85155801
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.53570145 eV

  energy without entropy =      -14.53570008  energy(sigma->0) =      -14.53570077


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




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


    POTLOK:  cpu time    0.0888: real time    0.0888
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1711: real time    0.1711
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2817: real time    0.2817

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2127837E-05  (-0.2798471E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1396144 magnetization 

 Broyden mixing:
  rms(total) = 0.20860E-03    rms(broyden)= 0.20859E-03
  rms(prec ) = 0.21958E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6467
  2.6461  2.2107  1.6695  0.9821  1.0553  1.3162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1169.06552704
  -Hartree energ DENC   =     -1418.20468029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57520863
  PAW double counting   =       609.20720443     -610.49718919
  entropy T*S    EENTRO =        -0.00000135
  eigenvalues    EBANDS =       -87.86032945
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.53570358 eV

  energy without entropy =      -14.53570223  energy(sigma->0) =      -14.53570291


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




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


    POTLOK:  cpu time    0.0879: real time    0.0879
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1943: real time    0.1943
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2838: real time    0.2838

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.4678103E-06  (-0.2619517E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1396144 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1169.06552704
  -Hartree energ DENC   =     -1418.20571569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57527862
  PAW double counting   =       609.08495645     -610.37495197
  entropy T*S    EENTRO =        -0.00000136
  eigenvalues    EBANDS =       -87.85935373
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.53570405 eV

  energy without entropy =      -14.53570269  energy(sigma->0) =      -14.53570337


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.6483       2 -58.6483
 
 
 
 E-fermi :  -3.4791     XC(G=0):  -2.1445     alpha+bet : -1.7556

 Fermi energy:        -3.4791480623

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.0968      2.00000
      2      -9.3518      2.00000
      3      -7.9353      2.00000
      4      -5.1548      2.00000
      5       0.9411      0.00000
      6       1.7235      0.00000
      7       1.7943      0.00000
      8       2.0094      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.9589      2.00000
      2     -10.9848      2.00000
      3      -8.8744      2.00000
      4      -5.9284      2.00000
      5      -2.3744      0.00000
      6       1.1960      0.00000
      7       5.4084      0.00000
      8       6.1608      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.7086      2.00000
      2     -13.4385      2.00000
      3      -9.7016      2.00000
      4      -4.1613      2.00000
      5      -3.1751      0.00002
      6      -1.4582      0.00000
      7       8.9558      0.00000
      8       9.1235      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.1862      2.00000
      2     -11.3160      2.00000
      3      -8.2340      2.00000
      4      -3.7832      1.99998
      5       0.4996      0.00000
      6       2.0283      0.00000
      7       2.2602      0.00000
      8       3.0702      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.8911      2.00000
      2     -12.0432      2.00000
      3      -7.8914      2.00000
      4      -5.4010      2.00000
      5       1.2787      0.00000
      6       2.5162      0.00000
      7       3.4202      0.00000
      8       3.7033      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.5654      2.00000
      2     -12.2233      2.00000
      3      -6.9206      2.00000
      4      -6.7320      2.00000
      5       0.8509      0.00000
      6       3.9465      0.00000
      7       4.4074      0.00000
      8       5.6437      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.2389      2.00000
      2     -11.9795      2.00000
      3     -10.4981      2.00000
      4      -5.1666      2.00000
      5      -0.0531      0.00000
      6       0.9292      0.00000
      7       6.7748      0.00000
      8       7.1366      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.6980      2.00000
      2     -15.7394      2.00000
      3      -5.3227      2.00000
      4      -4.3113      2.00000
      5      -2.7171      0.00000
      6       2.0155      0.00000
      7       6.3600      0.00000
      8       7.2436      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
 10.237  13.614   0.000   0.000   0.002   0.000  -0.000  -0.006
 13.614  18.105   0.001   0.000   0.002   0.000  -0.000  -0.008
  0.000   0.001  -4.375   0.000  -0.003   8.565  -0.000   0.005
  0.000   0.000   0.000  -4.378  -0.000  -0.000   8.575   0.000
  0.002   0.002  -0.003  -0.000  -4.376   0.005   0.000   8.570
  0.000   0.000   8.565  -0.000   0.005 -18.905   0.000  -0.010
 -0.000  -0.000  -0.000   8.575   0.000   0.000 -18.936  -0.000
 -0.006  -0.008   0.005   0.000   8.570  -0.010  -0.000 -18.921
 total augmentation occupancy for first ion, spin component:           1
  6.155  -2.548  -0.606   0.000   0.237  -0.091  -0.000   0.032
 -2.548   1.229   0.368   0.000  -0.161   0.046   0.000  -0.015
 -0.606   0.368   1.751   0.000   0.019   0.137   0.000   0.018
  0.000   0.000   0.000   0.986   0.000   0.000   0.055   0.000
  0.237  -0.161   0.019   0.000   1.360   0.018   0.000   0.110
 -0.091   0.046   0.137   0.000   0.018   0.013   0.000   0.002
 -0.000   0.000   0.000   0.055   0.000   0.000   0.003   0.000
  0.032  -0.015   0.018   0.000   0.110   0.002   0.000   0.011


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


    CHARGE:  cpu time    0.0182: real time    0.0182
    FORLOC:  cpu time    0.0029: real time    0.0029
    FORNL :  cpu time    0.0075: real time    0.0075
    STRESS:  cpu time    0.0877: real time    0.0877
    FORCOR:  cpu time    0.0925: real time    0.0925
    FORHAR:  cpu time    0.0231: real time    0.0231
    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)   -0.15688

 E6    (eV) :    -0.1077
 E8    (eV) :    -0.0492
 % E8        : 31.35
    FORVDW:  cpu time    0.0028: real time    0.0028

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     2.87798     2.87798     2.87798
  Ewald    1417.20813  1442.42435 -1690.56702    17.39594     0.00000     0.00000
  Hartree  1407.70083  1410.09275 -1399.59939     2.44783     0.00000    -0.00000
  E(xc)     -28.60278   -28.67692   -29.83687     0.10201     0.00000     0.00000
  Local   -2914.94599 -2939.49181  2993.39970   -17.73943    -0.00000     0.00000
  n-local    -2.85914    -4.88080    -1.79426     1.34328     0.00000    -0.00000
  augment    -0.51187    -0.51003    -0.53705    -0.01684    -0.00000    -0.00000
  Kinetic   114.35799   121.23974   126.02586   -12.96065    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.16107     0.16300    -0.00040    -0.11954     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -4.61378     3.23827    -0.03144    -9.54741     0.00000     0.00000
  in kB     -64.74482    45.44240    -0.44124  -133.97810     0.00000     0.00000
  external pressure =       -6.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.863E+01 -.451E+02 -.244E-08   -.108E+02 0.445E+02 -.144E-19   0.122E+01 -.226E+01 -.310E-24   0.198E-03 -.289E-03 0.679E-12
   -.863E+01 0.451E+02 0.244E-08   0.108E+02 -.445E+02 0.137E-19   -.122E+01 0.226E+01 0.000E+00   -.198E-03 0.289E-03 0.677E-12
 -----------------------------------------------------------------------------------------------
   0.234E-12 -.169E-12 -.862E-11   0.355E-14 0.142E-13 -.730E-21   -.222E-15 0.888E-15 -.310E-24   -.219E-16 0.229E-15 0.136E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.74088     -0.78641     10.00000        -0.851250     -2.896712     -0.000000
      3.11718     -0.05100     10.00000         0.851250      2.896712      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.69258745 eV

  energy  without entropy=      -14.69258609  energy(sigma->0) =      -14.69258677
 
 d Force = 0.3054094E-01[-0.330E+00, 0.392E+00]  d Energy = 0.7455185E-01-0.440E-01
 d Force = 0.7309269E+01[ 0.578E+01, 0.884E+01]  d Ewald  = 0.7229315E+01 0.800E-01


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


    POTLOK:  cpu time    0.0894: real time    0.0894


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




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


    WAVPRE:  cpu time    0.0165: real time    0.0165
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0024: real time    0.0024
     LOOP+:  cpu time    3.0368: real time    3.0369


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


    POTLOK:  cpu time    0.0908: real time    0.0908
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1672: real time    0.1672
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0260: real time    0.0260
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2893: real time    0.2893

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.6110585E-01  (-0.4861032E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1476029 magnetization 

 Broyden mixing:
  rms(total) = 0.59692E-01    rms(broyden)= 0.59655E-01
  rms(prec ) = 0.61920E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.99754087
  -Hartree energ DENC   =     -1419.45239325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.65474599
  PAW double counting   =       609.07946121     -610.36946848
  entropy T*S    EENTRO =        -0.00070737
  eigenvalues    EBANDS =       -89.68454501
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59680943 eV

  energy without entropy =      -14.59610206  energy(sigma->0) =      -14.59645575


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




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


    POTLOK:  cpu time    0.0995: real time    0.0995
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1988: real time    0.1988
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0318: real time    0.0318
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3362: real time    0.3362

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.4066398E-03  (-0.4762006E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1470799 magnetization 

 Broyden mixing:
  rms(total) = 0.31442E-01    rms(broyden)= 0.31440E-01
  rms(prec ) = 0.32856E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7470
  1.7470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.99754087
  -Hartree energ DENC   =     -1419.99734386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.68213846
  PAW double counting   =       628.64435824     -629.94540081
  entropy T*S    EENTRO =        -0.00044135
  eigenvalues    EBANDS =       -89.15581095
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59640279 eV

  energy without entropy =      -14.59596144  energy(sigma->0) =      -14.59618212


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




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


    POTLOK:  cpu time    0.1209: real time    0.1209
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.2387: real time    0.2387
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0320: real time    0.0320
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3983: real time    0.3983

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1763024E-02  (-0.6606634E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1464491 magnetization 

 Broyden mixing:
  rms(total) = 0.73087E-02    rms(broyden)= 0.73079E-02
  rms(prec ) = 0.75019E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5439
  0.9052  2.1826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.99754087
  -Hartree energ DENC   =     -1420.53161770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.70822054
  PAW double counting   =       644.40963412     -645.72020744
  entropy T*S    EENTRO =        -0.00026295
  eigenvalues    EBANDS =       -88.63650382
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59463977 eV

  energy without entropy =      -14.59437682  energy(sigma->0) =      -14.59450830


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




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


    POTLOK:  cpu time    0.1345: real time    0.1345
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2703: real time    0.2703
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0235: real time    0.0235
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.4334: real time    0.4334

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1480865E-04  (-0.4396712E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1462585 magnetization 

 Broyden mixing:
  rms(total) = 0.32449E-02    rms(broyden)= 0.32447E-02
  rms(prec ) = 0.34104E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6780
  1.0391  2.3405  1.6545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.99754087
  -Hartree energ DENC   =     -1420.64384630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.71252849
  PAW double counting   =       648.71356358     -650.02534031
  entropy T*S    EENTRO =        -0.00025185
  eigenvalues    EBANDS =       -88.52740566
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59465458 eV

  energy without entropy =      -14.59440273  energy(sigma->0) =      -14.59452865


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




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


    POTLOK:  cpu time    0.1308: real time    0.1309
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2649: real time    0.2650
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0236: real time    0.0236
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.4242: real time    0.4244

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.2594575E-05  (-0.3590989E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1462816 magnetization 

 Broyden mixing:
  rms(total) = 0.63479E-03    rms(broyden)= 0.63478E-03
  rms(prec ) = 0.78146E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6101
  2.3337  1.0148  1.1670  1.9249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.99754087
  -Hartree energ DENC   =     -1420.67431561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.71189291
  PAW double counting   =       650.07288804     -651.38350375
  entropy T*S    EENTRO =        -0.00027064
  eigenvalues    EBANDS =       -88.49744041
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59465198 eV

  energy without entropy =      -14.59438135  energy(sigma->0) =      -14.59451667


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




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


    POTLOK:  cpu time    0.1207: real time    0.1208
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2455: real time    0.2458
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0311: real time    0.0312
    MIXING:  cpu time    0.0034: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.4035: real time    0.4038

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.7065803E-05  (-0.2884564E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1462866 magnetization 

 Broyden mixing:
  rms(total) = 0.39089E-03    rms(broyden)= 0.39089E-03
  rms(prec ) = 0.53287E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1253
  4.1571  2.5598  1.8462  0.9561  1.1073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.99754087
  -Hartree energ DENC   =     -1420.69971662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.71202683
  PAW double counting   =       650.01585979     -651.32629319
  entropy T*S    EENTRO =        -0.00027393
  eigenvalues    EBANDS =       -88.47235940
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59465905 eV

  energy without entropy =      -14.59438512  energy(sigma->0) =      -14.59452208


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




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


    POTLOK:  cpu time    0.1158: real time    0.1160
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1930: real time    0.1930
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3311: real time    0.3317

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1870012E-04  (-0.4041919E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1462790 magnetization 

 Broyden mixing:
  rms(total) = 0.40796E-03    rms(broyden)= 0.40796E-03
  rms(prec ) = 0.43451E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6829
  2.9426  2.4276  1.7900  1.1478  0.9582  0.8312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.99754087
  -Hartree energ DENC   =     -1420.78656927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.71309853
  PAW double counting   =       649.37517897     -650.68562993
  entropy T*S    EENTRO =        -0.00027510
  eigenvalues    EBANDS =       -88.38657842
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59467775 eV

  energy without entropy =      -14.59440265  energy(sigma->0) =      -14.59454020


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




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


    POTLOK:  cpu time    0.0950: real time    0.0950
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1795: real time    0.1795
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2764: real time    0.2764

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.3298832E-06  (-0.7218142E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1462790 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.99754087
  -Hartree energ DENC   =     -1420.78093084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.71300884
  PAW double counting   =       649.51977671     -650.83021378
  entropy T*S    EENTRO =        -0.00027519
  eigenvalues    EBANDS =       -88.39214129
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59467808 eV

  energy without entropy =      -14.59440288  energy(sigma->0) =      -14.59454048


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.5595       2 -58.5595
 
 
 
 E-fermi :  -3.5559     XC(G=0):  -2.2352     alpha+bet : -1.7556

 Fermi energy:        -3.5559419895

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.1400      2.00000
      2      -9.3992      2.00000
      3      -8.0761      2.00000
      4      -5.0440      2.00000
      5       0.8877      0.00000
      6       1.5555      0.00000
      7       1.7777      0.00000
      8       1.9781      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.1177      2.00000
      2     -10.8242      2.00000
      3      -9.1981      2.00000
      4      -6.0224      2.00000
      5      -2.0073      0.00000
      6       1.3643      0.00000
      7       5.3569      0.00000
      8       6.0339      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.1323      2.00000
      2     -13.2593      2.00000
      3      -9.7114      2.00000
      4      -3.7544      1.99499
      5      -3.3575      0.00501
      6      -1.2971      0.00000
      7       9.0569      0.00000
      8       9.0611      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.2652      2.00000
      2     -11.3112      2.00000
      3      -8.2865      2.00000
      4      -3.8801      2.00000
      5       0.5307      0.00000
      6       2.1423      0.00000
      7       2.2085      0.00000
      8       2.9474      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.9679      2.00000
      2     -12.0922      2.00000
      3      -7.9725      2.00000
      4      -5.3701      2.00000
      5       1.5452      0.00000
      6       2.4531      0.00000
      7       3.2616      0.00000
      8       3.6503      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.6796      2.00000
      2     -12.1223      2.00000
      3      -7.2581      2.00000
      4      -6.8722      2.00000
      5       1.1992      0.00000
      6       3.9165      0.00000
      7       4.3893      0.00000
      8       5.5953      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.4182      2.00000
      2     -12.0259      2.00000
      3     -10.4731      2.00000
      4      -5.3641      2.00000
      5       0.3392      0.00000
      6       1.2088      0.00000
      7       6.7261      0.00000
      8       6.9717      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.0136      2.00000
      2     -15.4897      2.00000
      3      -5.5679      2.00000
      4      -4.4602      2.00000
      5      -2.3764      0.00000
      6       2.1153      0.00000
      7       6.3148      0.00000
      8       7.1046      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
 10.235  13.611  -0.001  -0.000   0.002   0.006   0.000  -0.007
 13.611  18.100  -0.001  -0.000   0.003   0.008   0.000  -0.009
 -0.001  -0.001  -4.372   0.000  -0.003   8.555  -0.000   0.005
 -0.000  -0.000   0.000  -4.370  -0.000  -0.000   8.559   0.000
  0.002   0.003  -0.003  -0.000  -4.368   0.005   0.000   8.553
  0.006   0.008   8.555  -0.000   0.005 -18.877   0.000  -0.010
  0.000   0.000  -0.000   8.559   0.000   0.000 -18.899  -0.000
 -0.007  -0.009   0.005   0.000   8.553  -0.010  -0.000 -18.885
 total augmentation occupancy for first ion, spin component:           1
  6.504  -2.735  -0.772   0.000   0.214  -0.115   0.000   0.028
 -2.735   1.317   0.456   0.000  -0.151   0.058   0.000  -0.014
 -0.772   0.456   1.856   0.000   0.019   0.150   0.000   0.018
  0.000   0.000   0.000   1.014   0.000   0.000   0.058   0.000
  0.214  -0.151   0.019   0.000   1.345   0.019   0.000   0.109
 -0.115   0.058   0.150   0.000   0.019   0.015   0.000   0.002
  0.000   0.000   0.000   0.058   0.000   0.000   0.004  -0.000
  0.028  -0.014   0.018   0.000   0.109   0.002  -0.000   0.011


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


    CHARGE:  cpu time    0.0273: real time    0.0273
    FORLOC:  cpu time    0.0029: real time    0.0029
    FORNL :  cpu time    0.0075: real time    0.0075
    STRESS:  cpu time    0.0872: real time    0.0872
    FORCOR:  cpu time    0.0933: real time    0.0933
    FORHAR:  cpu time    0.0230: real time    0.0230
    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)   -0.16162

 E6    (eV) :    -0.1109
 E8    (eV) :    -0.0507
 % 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     2.87798     2.87798     2.87798
  Ewald    1410.83102  1451.73347 -1690.56702    17.73805     0.00000     0.00000
  Hartree  1408.39665  1412.04070 -1399.59583     2.41714     0.00000    -0.00000
  E(xc)     -28.77734   -28.83087   -29.99260     0.10413     0.00000    -0.00000
  Local   -2910.59704 -2947.95220  2992.88125   -17.99182     0.00000     0.00000
  n-local    -3.16934    -5.27205    -2.17283     1.38831     0.00000     0.00000
  augment    -0.53943    -0.56424    -0.56232    -0.01820     0.00000     0.00000
  Kinetic   115.59657   122.20134   127.10293   -13.02297    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.11325     0.06739    -0.00041    -0.09597    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -5.26767     6.30154    -0.02886    -9.48132     0.00000     0.00000
  in kB     -73.92084    88.42900    -0.40499  -133.05068     0.00000     0.00000
  external pressure =        4.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.672E+01 -.533E+02 0.346E-08   -.910E+01 0.554E+02 -.252E-19   0.145E+01 -.159E+01 0.662E-23   -.703E-03 -.382E-03 -.560E-12
   -.672E+01 0.533E+02 -.346E-08   0.910E+01 -.554E+02 0.246E-19   -.145E+01 0.159E+01 -.662E-23   0.703E-03 0.382E-03 -.561E-12
 -----------------------------------------------------------------------------------------------
   0.163E-12 -.341E-13 0.123E-11   0.355E-14 0.142E-13 -.629E-21   0.000E+00 0.000E+00 0.000E+00   0.550E-15 -.150E-14 -.112E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.74761     -0.81450     10.00000        -0.864856      0.362832     -0.000000
      3.11045     -0.02291     10.00000         0.864856     -0.362832      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.75630274 eV

  energy  without entropy=      -14.75602754  energy(sigma->0) =      -14.75616514
 
 d Force = 0.5962130E-01[-0.320E-01, 0.151E+00]  d Energy = 0.6371529E-01-0.409E-02
 d Force =-0.2939046E+01[-0.323E+01,-0.265E+01]  d Ewald  =-0.2932014E+01-0.703E-02


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


    POTLOK:  cpu time    0.0927: real time    0.0927


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




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


    WAVPRE:  cpu time    0.0167: real time    0.0167
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0024: real time    0.0024
     LOOP+:  cpu time    3.2528: real time    3.2539


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


    POTLOK:  cpu time    0.0930: real time    0.0930
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1405: real time    0.1405
       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    0.2553: real time    0.2553

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.3268500E-02  (-0.1514800E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1447293 magnetization 

 Broyden mixing:
  rms(total) = 0.11241E-01    rms(broyden)= 0.11234E-01
  rms(prec ) = 0.11624E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.44241172
  -Hartree energ DENC   =     -1420.59212789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.69844910
  PAW double counting   =       649.74174446     -651.05211310
  entropy T*S    EENTRO =        -0.00001975
  eigenvalues    EBANDS =       -88.01484739
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59794625 eV

  energy without entropy =      -14.59792650  energy(sigma->0) =      -14.59793638


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




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


    POTLOK:  cpu time    0.0924: real time    0.0924
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2080: real time    0.2080
       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    0.3216: real time    0.3216

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1489008E-04  (-0.1863744E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1449127 magnetization 

 Broyden mixing:
  rms(total) = 0.58229E-02    rms(broyden)= 0.58225E-02
  rms(prec ) = 0.60946E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5776
  1.5776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.44241172
  -Hartree energ DENC   =     -1420.49332697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.69340491
  PAW double counting   =       645.75445612     -647.06261197
  entropy T*S    EENTRO =        -0.00002113
  eigenvalues    EBANDS =       -88.11083042
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59796114 eV

  energy without entropy =      -14.59794001  energy(sigma->0) =      -14.59795058


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




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


    POTLOK:  cpu time    0.0928: real time    0.0928
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1540: real time    0.1540
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2679: real time    0.2679

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.6723260E-04  (-0.1801049E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1450010 magnetization 

 Broyden mixing:
  rms(total) = 0.16427E-02    rms(broyden)= 0.16426E-02
  rms(prec ) = 0.16941E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5623
  0.9484  2.1763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.44241172
  -Hartree energ DENC   =     -1420.40670816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.68908325
  PAW double counting   =       643.20692313     -644.51349435
  entropy T*S    EENTRO =        -0.00002306
  eigenvalues    EBANDS =       -88.19464304
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59789391 eV

  energy without entropy =      -14.59787085  energy(sigma->0) =      -14.59788238


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




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


    POTLOK:  cpu time    0.0926: real time    0.0926
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2234: real time    0.2234
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0194: real time    0.0194
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.3395: real time    0.3395

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.5567994E-06  (-0.2290932E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1450398 magnetization 

 Broyden mixing:
  rms(total) = 0.60037E-03    rms(broyden)= 0.60033E-03
  rms(prec ) = 0.62726E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8593
  1.0479  2.6988  1.8310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.44241172
  -Hartree energ DENC   =     -1420.37905754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.68788727
  PAW double counting   =       642.18102462     -643.48721507
  entropy T*S    EENTRO =        -0.00002354
  eigenvalues    EBANDS =       -88.22147741
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59789335 eV

  energy without entropy =      -14.59786981  energy(sigma->0) =      -14.59788158


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




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


    POTLOK:  cpu time    0.1027: real time    0.1027
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2073: real time    0.2073
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0219: real time    0.0219
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3366: real time    0.3366

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2564389E-05  (-0.2368543E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1450391 magnetization 

 Broyden mixing:
  rms(total) = 0.16681E-03    rms(broyden)= 0.16681E-03
  rms(prec ) = 0.17923E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5739
  2.3065  1.0572  1.0572  1.8747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.44241172
  -Hartree energ DENC   =     -1420.37397877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.68801883
  PAW double counting   =       641.73957444     -643.04599985
  entropy T*S    EENTRO =        -0.00002319
  eigenvalues    EBANDS =       -88.22645569
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59789591 eV

  energy without entropy =      -14.59787272  energy(sigma->0) =      -14.59788432


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




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


    POTLOK:  cpu time    0.1093: real time    0.1093
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2581: real time    0.2581
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3694: real time    0.3694

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.7145569E-06  (-0.9227734E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1450391 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.44241172
  -Hartree energ DENC   =     -1420.37232179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.68800034
  PAW double counting   =       641.85985422     -643.16627359
  entropy T*S    EENTRO =        -0.00002319
  eigenvalues    EBANDS =       -88.22810093
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59789663 eV

  energy without entropy =      -14.59787344  energy(sigma->0) =      -14.59788503


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.5658       2 -58.5658
 
 
 
 E-fermi :  -3.5615     XC(G=0):  -2.1536     alpha+bet : -1.7556

 Fermi energy:        -3.5614748545

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.1227      2.00000
      2      -9.3817      2.00000
      3      -8.0358      2.00000
      4      -5.0618      2.00000
      5       0.9595      0.00000
      6       1.7248      0.00000
      7       1.7915      0.00000
      8       1.9548      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.0790      2.00000
      2     -10.8422      2.00000
      3      -9.1367      2.00000
      4      -5.9953      2.00000
      5      -2.0615      0.00000
      6       1.3406      0.00000
      7       5.4241      0.00000
      8       6.1844      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.0471      2.00000
      2     -13.2837      2.00000
      3      -9.7016      2.00000
      4      -3.8168      1.99969
      5      -3.3081      0.00034
      6      -1.3269      0.00000
      7       9.0703      0.00000
      8       9.1158      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.2412      2.00000
      2     -11.3028      2.00000
      3      -8.2677      2.00000
      4      -3.8549      1.99997
      5       0.5345      0.00000
      6       2.1378      0.00000
      7       2.2818      0.00000
      8       3.1061      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.9440      2.00000
      2     -12.0748      2.00000
      3      -7.9487      2.00000
      4      -5.3696      2.00000
      5       1.5051      0.00000
      6       2.5155      0.00000
      7       3.4262      0.00000
      8       3.6458      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.6491      2.00000
      2     -12.1295      2.00000
      3      -7.1950      2.00000
      4      -6.8380      2.00000
      5       1.1446      0.00000
      6       3.9408      0.00000
      7       4.4386      0.00000
      8       5.3865      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.3749      2.00000
      2     -12.0067      2.00000
      3     -10.4745      2.00000
      4      -5.3194      2.00000
      5       0.2759      0.00000
      6       1.1711      0.00000
      7       6.7992      0.00000
      8       7.0777      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9484      2.00000
      2     -15.5254      2.00000
      3      -5.5151      2.00000
      4      -4.4282      2.00000
      5      -2.4298      0.00000
      6       2.1139      0.00000
      7       6.3728      0.00000
      8       7.2601      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
 10.235  13.611  -0.001  -0.000   0.002   0.005   0.000  -0.007
 13.611  18.100  -0.001  -0.000   0.003   0.006   0.000  -0.009
 -0.001  -0.001  -4.372  -0.000  -0.003   8.556   0.000   0.005
 -0.000  -0.000  -0.000  -4.371   0.000   0.000   8.561  -0.000
  0.002   0.003  -0.003   0.000  -4.369   0.005  -0.000   8.555
  0.005   0.006   8.556   0.000   0.005 -18.881  -0.000  -0.010
  0.000   0.000   0.000   8.561  -0.000  -0.000 -18.904   0.000
 -0.007  -0.009   0.005  -0.000   8.555  -0.010   0.000 -18.890
 total augmentation occupancy for first ion, spin component:           1
  6.437  -2.699  -0.741   0.000   0.218  -0.111   0.000   0.029
 -2.699   1.300   0.439   0.000  -0.153   0.056   0.000  -0.014
 -0.741   0.439   1.837   0.000   0.019   0.147   0.000   0.018
  0.000   0.000   0.000   1.008   0.000   0.000   0.058   0.000
  0.218  -0.153   0.019   0.000   1.348   0.019   0.000   0.109
 -0.111   0.056   0.147   0.000   0.019   0.015   0.000   0.002
  0.000   0.000   0.000   0.058   0.000   0.000   0.004   0.000
  0.029  -0.014   0.018   0.000   0.109   0.002   0.000   0.011


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


    CHARGE:  cpu time    0.0228: real time    0.0228
    FORLOC:  cpu time    0.0039: real time    0.0039
    FORNL :  cpu time    0.0111: real time    0.0111
    STRESS:  cpu time    0.1275: real time    0.1275
    FORCOR:  cpu time    0.1225: real time    0.1225
    FORHAR:  cpu time    0.0272: real time    0.0272
    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)   -0.16091

 E6    (eV) :    -0.1104
 E8    (eV) :    -0.0505
 % E8        : 31.37
    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     2.87798     2.87798     2.87798
  Ewald    1411.96711  1450.04225 -1690.56702    17.67543    -0.00000    -0.00000
  Hartree  1408.26363  1411.68572 -1399.60015     2.42475     0.00000    -0.00000
  E(xc)     -28.74549   -28.80286   -29.96403     0.10382    -0.00000    -0.00000
  Local   -2911.36422 -2946.44477  2992.99320   -17.94953     0.00000    -0.00000
  n-local    -3.11456    -5.20370    -2.09939     1.38060     0.00000    -0.00000
  augment    -0.53430    -0.55377    -0.55775    -0.01792    -0.00000     0.00000
  Kinetic   115.36475   122.02327   126.88334   -13.02324    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.12187     0.08237    -0.00041    -0.09991     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -5.16323     5.70651    -0.03423    -9.50602     0.00000     0.00000
  in kB     -72.45522    80.07900    -0.48038  -133.39724     0.00000     0.00000
  external pressure =        2.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.707E+01 -.518E+02 0.780E-08   -.941E+01 0.533E+02 0.318E-19   0.140E+01 -.173E+01 -.165E-23   -.165E-03 -.216E-03 -.218E-12
   -.707E+01 0.518E+02 -.779E-08   0.941E+01 -.533E+02 -.317E-19   -.140E+01 0.173E+01 0.000E+00   0.165E-03 0.216E-03 -.217E-12
 -----------------------------------------------------------------------------------------------
   0.321E-12 -.187E-13 0.419E-11   0.355E-14 0.142E-13 0.130E-21   0.222E-15 0.222E-15 -.165E-23   0.280E-15 -.688E-17 -.435E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.74643     -0.80959     10.00000        -0.872029     -0.269813     -0.000000
      3.11163     -0.02782     10.00000         0.872029      0.269813      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.75880175 eV

  energy  without entropy=      -14.75877856  energy(sigma->0) =      -14.75879016
 
 d Force = 0.2498181E-02[-0.598E-03, 0.559E-02]  d Energy = 0.2499016E-02-0.836E-06
 d Force = 0.5551689E+00[ 0.546E+00, 0.565E+00]  d Ewald  = 0.5551292E+00 0.398E-04


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


    POTLOK:  cpu time    0.1091: real time    0.1091


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




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


    WAVPRE:  cpu time    0.0205: real time    0.0205
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    2.3466: real time    2.3466


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


    POTLOK:  cpu time    0.1108: real time    0.1108
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2200: real time    0.2200
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0236: real time    0.0236
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3592: real time    0.3592

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.3787397E-04  (-0.1410542E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1451812 magnetization 

 Broyden mixing:
  rms(total) = 0.96066E-03    rms(broyden)= 0.95998E-03
  rms(prec ) = 0.10021E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.49517412
  -Hartree energ DENC   =     -1420.38022872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.68919033
  PAW double counting   =       642.05850814     -643.36493308
  entropy T*S    EENTRO =        -0.00003026
  eigenvalues    EBANDS =       -88.27409517
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59785804 eV

  energy without entropy =      -14.59782778  energy(sigma->0) =      -14.59784291


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




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


    POTLOK:  cpu time    0.1110: real time    0.1110
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2519: real time    0.2519
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0235: real time    0.0235
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3911: real time    0.3911

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5244243E-06  (-0.1495425E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1451697 magnetization 

 Broyden mixing:
  rms(total) = 0.54449E-03    rms(broyden)= 0.54446E-03
  rms(prec ) = 0.57085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8874
  1.8874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.49517412
  -Hartree energ DENC   =     -1420.38927866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.68967925
  PAW double counting   =       642.34597046     -643.65260305
  entropy T*S    EENTRO =        -0.00002999
  eigenvalues    EBANDS =       -88.26532729
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59785857 eV

  energy without entropy =      -14.59782858  energy(sigma->0) =      -14.59784357


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




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


    POTLOK:  cpu time    0.0999: real time    0.0999
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1713: real time    0.1714
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2730: real time    0.2730

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.4683773E-07  (-0.2331389E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1451697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1171.49517412
  -Hartree energ DENC   =     -1420.39860755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.69018248
  PAW double counting   =       642.60282505     -643.90964499
  entropy T*S    EENTRO =        -0.00002966
  eigenvalues    EBANDS =       -88.25631466
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59785861 eV

  energy without entropy =      -14.59782895  energy(sigma->0) =      -14.59784378


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.5667       2 -58.5667
 
 
 
 E-fermi :  -3.5626     XC(G=0):  -2.1412     alpha+bet : -1.7556

 Fermi energy:        -3.5626388679

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.1260      2.00000
      2      -9.3848      2.00000
      3      -8.0412      2.00000
      4      -5.0618      2.00000
      5       0.9420      0.00000
      6       1.7005      0.00000
      7       1.7891      0.00000
      8       2.0052      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.0843      2.00000
      2     -10.8420      2.00000
      3      -9.1443      2.00000
      4      -5.9994      2.00000
      5      -2.0578      0.00000
      6       1.3413      0.00000
      7       5.4073      0.00000
      8       6.1603      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.0569      2.00000
      2     -13.2829      2.00000
      3      -9.7041      2.00000
      4      -3.8123      1.99959
      5      -3.3142      0.00044
      6      -1.3257      0.00000
      7       9.0640      0.00000
      8       9.1008      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.2451      2.00000
      2     -11.3052      2.00000
      3      -8.2710      2.00000
      4      -3.8589      1.99997
      5       0.5326      0.00000
      6       2.1357      0.00000
      7       2.2641      0.00000
      8       3.0862      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.9479      2.00000
      2     -12.0780      2.00000
      3      -7.9524      2.00000
      4      -5.3713      2.00000
      5       1.5074      0.00000
      6       2.5000      0.00000
      7       3.4020      0.00000
      8       3.6960      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.6536      2.00000
      2     -12.1303      2.00000
      3      -7.2028      2.00000
      4      -6.8428      2.00000
      5       1.1484      0.00000
      6       3.9370      0.00000
      7       4.4246      0.00000
      8       5.3629      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.3806      2.00000
      2     -12.0101      2.00000
      3     -10.4760      2.00000
      4      -5.3252      2.00000
      5       0.2805      0.00000
      6       1.1732      0.00000
      7       6.7816      0.00000
      8       7.0565      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9562      2.00000
      2     -15.5235      2.00000
      3      -5.5217      2.00000
      4      -4.4329      2.00000
      5      -2.4262      0.00000
      6       2.1126      0.00000
      7       6.3577      0.00000
      8       7.2357      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
 10.235  13.611  -0.001   0.000   0.002   0.005  -0.000  -0.007
 13.611  18.100  -0.001   0.000   0.003   0.006  -0.000  -0.009
 -0.001  -0.001  -4.372  -0.000  -0.003   8.556   0.000   0.005
  0.000   0.000  -0.000  -4.371  -0.000   0.000   8.561   0.000
  0.002   0.003  -0.003  -0.000  -4.369   0.005   0.000   8.555
  0.005   0.006   8.556   0.000   0.005 -18.881  -0.000  -0.010
 -0.000  -0.000   0.000   8.561   0.000  -0.000 -18.904  -0.000
 -0.007  -0.009   0.005   0.000   8.555  -0.010  -0.000 -18.890
 total augmentation occupancy for first ion, spin component:           1
  6.444  -2.703  -0.744   0.000   0.218  -0.111   0.000   0.029
 -2.703   1.302   0.441   0.000  -0.153   0.056   0.000  -0.014
 -0.744   0.441   1.839   0.000   0.019   0.148   0.000   0.018
  0.000   0.000   0.000   1.009   0.000   0.000   0.058   0.000
  0.218  -0.153   0.019   0.000   1.347   0.019   0.000   0.109
 -0.111   0.056   0.148   0.000   0.019   0.015   0.000   0.002
  0.000   0.000   0.000   0.058   0.000   0.000   0.004   0.000
  0.029  -0.014   0.018   0.000   0.109   0.002   0.000   0.011


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


    CHARGE:  cpu time    0.0191: real time    0.0191
    FORLOC:  cpu time    0.0030: real time    0.0030
    FORNL :  cpu time    0.0081: real time    0.0081
    STRESS:  cpu time    0.0941: real time    0.0941
    FORCOR:  cpu time    0.0932: real time    0.0932
    FORHAR:  cpu time    0.0229: real time    0.0229
    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)   -0.16098

 E6    (eV) :    -0.1105
 E8    (eV) :    -0.0505
 % E8        : 31.37
    FORVDW:  cpu time    0.0028: real time    0.0028

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     2.87798     2.87798     2.87798
  Ewald    1411.85781  1450.20432 -1690.56702    17.68139     0.00000     0.00000
  Hartree  1408.27853  1411.72200 -1399.60218     2.42403     0.00000    -0.00000
  E(xc)     -28.74834   -28.80535   -29.96668     0.10386     0.00000    -0.00000
  Local   -2911.29289 -2946.59279  2992.98658   -17.95346    -0.00000     0.00000
  n-local    -3.11992    -5.21031    -2.10621     1.38133    -0.00000     0.00000
  augment    -0.53479    -0.55479    -0.55821    -0.01795    -0.00000    -0.00000
  Kinetic   115.38792   122.04032   126.90459   -13.02342     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.12103     0.08089    -0.00041    -0.09953     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -5.17268     5.76229    -0.03157    -9.50374     0.00000     0.00000
  in kB     -72.58781    80.86184    -0.44299  -133.36536     0.00000     0.00000
  external pressure =        2.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.704E+01 -.520E+02 0.741E-08   -.938E+01 0.535E+02 -.337E-19   0.141E+01 -.172E+01 0.132E-22   -.210E-03 -.258E-03 0.267E-11
   -.704E+01 0.520E+02 -.742E-08   0.938E+01 -.535E+02 0.339E-19   -.141E+01 0.172E+01 0.000E+00   0.210E-03 0.258E-03 0.262E-11
 -----------------------------------------------------------------------------------------------
   0.120E-12 -.113E-12 -.672E-11   0.355E-14 0.142E-13 0.163E-21   0.222E-15 0.222E-15 0.132E-22   0.237E-14 0.700E-14 0.529E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.74655     -0.81007     10.00000        -0.871430     -0.209226      0.000000
      3.11152     -0.02735     10.00000         0.871430      0.209226     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.75883500 eV

  energy  without entropy=      -14.75880534  energy(sigma->0) =      -14.75882017
 
 d Force = 0.2906528E-04[ 0.436E-06, 0.577E-04]  d Energy = 0.3324419E-04-0.418E-05
 d Force =-0.5276244E-01[-0.528E-01,-0.527E-01]  d Ewald  =-0.5276240E-01-0.354E-07


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


    POTLOK:  cpu time    0.0904: real time    0.0904


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




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


    WAVPRE:  cpu time    0.0161: real time    0.0161
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0024: real time    0.0024
     LOOP+:  cpu time    1.3796: real time    1.3796


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


    POTLOK:  cpu time    0.0890: real time    0.0890
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1527: real time    0.1527
       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    0.2628: real time    0.2628

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1079731E+00  (-0.1218883E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1636490 magnetization 

 Broyden mixing:
  rms(total) = 0.13430E+00    rms(broyden)= 0.13426E+00
  rms(prec ) = 0.14554E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1172.92896251
  -Hartree energ DENC   =     -1421.09547232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.72632357
  PAW double counting   =       642.65309950     -643.95992734
  entropy T*S    EENTRO =        -0.00267626
  eigenvalues    EBANDS =       -89.13469795
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.70583169 eV

  energy without entropy =      -14.70315543  energy(sigma->0) =      -14.70449356


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




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


    POTLOK:  cpu time    0.0886: real time    0.0886
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1948: real time    0.1948
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0177: real time    0.0178
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.3048: real time    0.3048

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.3652586E-01  (-0.1247506E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1583895 magnetization 

 Broyden mixing:
  rms(total) = 0.39199E-01    rms(broyden)= 0.39190E-01
  rms(prec ) = 0.41438E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2396
  1.2396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1172.92896251
  -Hartree energ DENC   =     -1420.86339776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.73934576
  PAW double counting   =       649.38867708     -650.70217992
  entropy T*S    EENTRO =        -0.01382393
  eigenvalues    EBANDS =       -89.32544617
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.66930583 eV

  energy without entropy =      -14.65548190  energy(sigma->0) =      -14.66239387


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




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


    POTLOK:  cpu time    0.0898: real time    0.0897
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2029: real time    0.2029
       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    0.3137: real time    0.3137

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1361200E-02  (-0.1859824E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1557073 magnetization 

 Broyden mixing:
  rms(total) = 0.19732E-01    rms(broyden)= 0.19721E-01
  rms(prec ) = 0.20461E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5979
  1.5979  1.5979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1172.92896251
  -Hartree energ DENC   =     -1420.87077510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.74724175
  PAW double counting   =       655.29739504     -656.61702311
  entropy T*S    EENTRO =        -0.01388920
  eigenvalues    EBANDS =       -89.31841312
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.66794463 eV

  energy without entropy =      -14.65405543  energy(sigma->0) =      -14.66100003


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




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


    POTLOK:  cpu time    0.0876: real time    0.0876
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1780: real time    0.1780
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2874: real time    0.2874

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2316363E-03  (-0.5856230E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1574504 magnetization 

 Broyden mixing:
  rms(total) = 0.13658E-01    rms(broyden)= 0.13657E-01
  rms(prec ) = 0.14807E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5305
  2.4871  1.0523  1.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1172.92896251
  -Hartree energ DENC   =     -1420.89360530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.74700525
  PAW double counting   =       660.51500706     -661.83642048
  entropy T*S    EENTRO =        -0.01405076
  eigenvalues    EBANDS =       -89.29363116
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.66817627 eV

  energy without entropy =      -14.65412551  energy(sigma->0) =      -14.66115089


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




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


    POTLOK:  cpu time    0.0892: real time    0.0892
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2254: real time    0.2255
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0195: real time    0.0195
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3382: real time    0.3382

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.3036933E-03  (-0.3381900E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1560618 magnetization 

 Broyden mixing:
  rms(total) = 0.33361E-02    rms(broyden)= 0.33286E-02
  rms(prec ) = 0.36244E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4028
  2.4296  1.1550  1.1550  0.8714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1172.92896251
  -Hartree energ DENC   =     -1420.84854561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.74932227
  PAW double counting   =       662.66941123     -663.99260714
  entropy T*S    EENTRO =        -0.01402376
  eigenvalues    EBANDS =       -89.33894867
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.66787257 eV

  energy without entropy =      -14.65384881  energy(sigma->0) =      -14.66086069


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




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


    POTLOK:  cpu time    0.0979: real time    0.0979
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2111: real time    0.2111
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0220: real time    0.0220
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3359: real time    0.3425

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.4824501E-05  (-0.6689357E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1562989 magnetization 

 Broyden mixing:
  rms(total) = 0.80508E-03    rms(broyden)= 0.80507E-03
  rms(prec ) = 0.90210E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5175
  2.6377  2.0370  1.1719  0.8704  0.8704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1172.92896251
  -Hartree energ DENC   =     -1420.82551812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.74849871
  PAW double counting   =       662.68223698     -664.00505667
  entropy T*S    EENTRO =        -0.01406700
  eigenvalues    EBANDS =       -89.36148076
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.66786775 eV

  energy without entropy =      -14.65380075  energy(sigma->0) =      -14.66083425


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




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


    POTLOK:  cpu time    0.1094: real time    0.1160
    SETDIJ:  cpu time    0.0020: real time    0.0019
     EDDAV:  cpu time    0.2557: real time    0.2557
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0242: real time    0.0242
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3945: real time    0.3945

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.9408677E-05  (-0.6735730E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1562970 magnetization 

 Broyden mixing:
  rms(total) = 0.43853E-03    rms(broyden)= 0.43853E-03
  rms(prec ) = 0.52220E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4731
  2.5514  1.6892  1.6892  1.0840  0.9124  0.9124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1172.92896251
  -Hartree energ DENC   =     -1420.78853709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.74799165
  PAW double counting   =       662.88142283     -664.20410467
  entropy T*S    EENTRO =        -0.01406557
  eigenvalues    EBANDS =       -89.39810341
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.66787716 eV

  energy without entropy =      -14.65381159  energy(sigma->0) =      -14.66084437


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1101: real time    0.1101
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2390: real time    0.2390
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0242: real time    0.0242
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.3789: real time    0.3789

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5041876E-05  (-0.8516162E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1563370 magnetization 

 Broyden mixing:
  rms(total) = 0.12622E-03    rms(broyden)= 0.12599E-03
  rms(prec ) = 0.24001E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6412
  3.1100  2.5254  1.8080  1.2064  0.9471  0.9471  0.9440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1172.92896251
  -Hartree energ DENC   =     -1420.77629736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.74785179
  PAW double counting   =       662.84756636     -664.17024328
  entropy T*S    EENTRO =        -0.01407122
  eigenvalues    EBANDS =       -89.41020761
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.66788220 eV

  energy without entropy =      -14.65381098  energy(sigma->0) =      -14.66084659


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1109: real time    0.1109
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2081: real time    0.2081
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0241: real time    0.0241
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3486: real time    0.3486

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1108062E-04  (-0.2040672E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1563345 magnetization 

 Broyden mixing:
  rms(total) = 0.11209E-03    rms(broyden)= 0.11209E-03
  rms(prec ) = 0.14656E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7929
  3.6262  2.6789  2.3781  1.6983  1.0989  0.9283  0.9283  1.0066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1172.92896251
  -Hartree energ DENC   =     -1420.73227014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.74743836
  PAW double counting   =       662.84584579     -664.16850182
  entropy T*S    EENTRO =        -0.01407039
  eigenvalues    EBANDS =       -89.45385419
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.66789328 eV

  energy without entropy =      -14.65382289  energy(sigma->0) =      -14.66085808


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




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


    POTLOK:  cpu time    0.1105: real time    0.1105
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2266: real time    0.2266
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0295: real time    0.0295
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3722: real time    0.3722

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.3445562E-05  (-0.5293880E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1563272 magnetization 

 Broyden mixing:
  rms(total) = 0.37749E-04    rms(broyden)= 0.37731E-04
  rms(prec ) = 0.54571E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0403
  6.3916  2.6813  2.3803  1.9170  1.0989  1.0989  0.9285  0.9285  0.9375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1172.92896251
  -Hartree energ DENC   =     -1420.71130626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.74730040
  PAW double counting   =       662.86017099     -664.18286178
  entropy T*S    EENTRO =        -0.01406920
  eigenvalues    EBANDS =       -89.47464999
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.66789673 eV

  energy without entropy =      -14.65382752  energy(sigma->0) =      -14.66086213


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1026
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1721: real time    0.1721
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2765: real time    0.2765

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.8266768E-06  (-0.7999224E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1563272 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1172.92896251
  -Hartree energ DENC   =     -1420.70351857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.74724606
  PAW double counting   =       662.86662007     -664.18931363
  entropy T*S    EENTRO =        -0.01406952
  eigenvalues    EBANDS =       -89.48238107
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.66789755 eV

  energy without entropy =      -14.65382803  energy(sigma->0) =      -14.66086279


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.6522       2 -58.6522
 
 
 
 E-fermi :  -3.6718     XC(G=0):  -2.1396     alpha+bet : -1.7556

 Fermi energy:        -3.6717887204

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.2929      2.00000
      2      -9.4566      2.00000
      3      -7.4592      2.00000
      4      -5.7784      2.00000
      5       0.8093      0.00000
      6       0.9726      0.00000
      7       1.7096      0.00000
      8       2.0119      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.2647      2.00000
      2     -11.3515      2.00000
      3      -8.7952      2.00000
      4      -5.9917      2.00000
      5      -2.3602      0.00000
      6       1.0598      0.00000
      7       5.4127      0.00000
      8       6.1880      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.4480      2.00000
      2     -12.6701      2.00000
      3     -10.5956      2.00000
      4      -3.6768      1.05637
      5      -3.6668      0.94363
      6      -0.9761      0.00000
      7       8.8627      0.00000
      8       9.0987      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.4363      2.00000
      2     -10.8800      2.00000
      3      -8.4020      2.00000
      4      -4.9820      2.00000
      5       0.7787      0.00000
      6       2.2134      0.00000
      7       2.2707      0.00000
      8       3.3074      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.1419      2.00000
      2     -11.7629      2.00000
      3      -8.0997      2.00000
      4      -6.1100      2.00000
      5       1.6923      0.00000
      6       2.5027      0.00000
      7       3.4325      0.00000
      8       3.7048      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.7951      2.00000
      2     -12.7070      2.00000
      3      -6.7687      2.00000
      4      -6.6752      2.00000
      5       0.7464      0.00000
      6       2.7499      0.00000
      7       4.5121      0.00000
      8       5.3565      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.5435      2.00000
      2     -12.5677      2.00000
      3     -10.1818      2.00000
      4      -5.3118      2.00000
      5       0.0572      0.00000
      6       0.9821      0.00000
      7       6.8086      0.00000
      8       7.0600      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.3880      2.00000
      2     -15.0205      2.00000
      3      -6.0479      2.00000
      4      -5.3315      2.00000
      5      -1.7919      0.00000
      6       2.5484      0.00000
      7       6.3326      0.00000
      8       7.2508      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
 10.242  13.621   0.001   0.000   0.001   0.002  -0.000  -0.004
 13.621  18.113   0.001   0.000   0.001   0.002  -0.000  -0.005
  0.001   0.001  -4.378  -0.000  -0.001   8.565   0.000   0.003
  0.000   0.000  -0.000  -4.371   0.000   0.000   8.560  -0.000
  0.001   0.001  -0.001   0.000  -4.373   0.003  -0.000   8.562
  0.002   0.002   8.565   0.000   0.003 -18.898  -0.000  -0.008
 -0.000  -0.000   0.000   8.560  -0.000  -0.000 -18.901   0.000
 -0.004  -0.005   0.003  -0.000   8.562  -0.008   0.000 -18.903
 total augmentation occupancy for first ion, spin component:           1
  6.574  -2.772  -0.890   0.000   0.070  -0.132   0.000   0.007
 -2.772   1.315   0.506   0.000  -0.050   0.067   0.000  -0.003
 -0.890   0.506   1.866   0.000  -0.065   0.150   0.000   0.005
  0.000   0.000   0.000   1.093   0.000   0.000   0.060   0.000
  0.070  -0.050  -0.065   0.000   1.328   0.005   0.000   0.111
 -0.132   0.067   0.150   0.000   0.005   0.015   0.000   0.001
  0.000   0.000   0.000   0.060   0.000   0.000   0.004   0.000
  0.007  -0.003   0.005   0.000   0.111   0.001   0.000   0.011


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


    CHARGE:  cpu time    0.0190: real time    0.0190
    FORLOC:  cpu time    0.0029: real time    0.0029
    FORNL :  cpu time    0.0081: real time    0.0081
    STRESS:  cpu time    0.0924: real time    0.0924
    FORCOR:  cpu time    0.0930: real time    0.0930
    FORHAR:  cpu time    0.0228: real time    0.0228
    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)   -0.15959

 E6    (eV) :    -0.1095
 E8    (eV) :    -0.0501
 % E8        : 31.39
    FORVDW:  cpu time    0.0027: real time    0.0027

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     2.87798     2.87798     2.87798
  Ewald    1412.66829  1450.82763 -1690.56702     1.94380     0.00000     0.00000
  Hartree  1407.79608  1410.21844 -1397.31499    -0.58670     0.00000    -0.00000
  E(xc)     -28.80979   -28.90377   -30.02175     0.06197     0.00000     0.00000
  Local   -2911.23178 -2943.23361  2988.54407    -1.20541    -0.00000    -0.00000
  n-local    -3.29890    -6.25486    -3.69658     1.34343     0.00000     0.00000
  augment    -0.58327    -0.62131    -0.58030    -0.00999    -0.00000    -0.00000
  Kinetic   111.65453   124.33052   130.72680   -10.53162    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.10248     0.10091    -0.00041    -0.08068    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.82437     9.34193    -0.03220    -9.06519     0.00000     0.00000
  in kB    -123.83172   131.09467    -0.45187  -127.21117     0.00000     0.00000
  external pressure =        2.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.119E+01 -.628E+02 0.184E-07   -.254E+00 0.636E+02 0.249E-22   0.342E+00 -.364E+00 -.496E-23   -.120E-03 -.174E-04 0.213E-13
   0.119E+01 0.628E+02 -.184E-07   0.254E+00 -.636E+02 -.133E-20   -.342E+00 0.364E+00 0.331E-23   0.120E-03 0.174E-04 0.204E-13
 -----------------------------------------------------------------------------------------------
   0.303E-14 -.154E-12 0.277E-12   0.255E-14 0.142E-13 -.130E-20   0.000E+00 0.000E+00 -.165E-23   0.461E-15 -.123E-14 0.417E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.70259     -0.82576     10.00000        -1.088689      0.355726     -0.000000
      3.15548     -0.01165     10.00000         1.088689     -0.355726      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82748830 eV

  energy  without entropy=      -14.81341878  energy(sigma->0) =      -14.82045354
 
 d Force = 0.8386764E-01[ 0.846E-01, 0.832E-01]  d Energy = 0.6865330E-01 0.152E-01
 d Force =-0.1415634E+01[-0.198E+01,-0.856E+00]  d Ewald  =-0.1433788E+01 0.182E-01


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


    POTLOK:  cpu time    0.0897: real time    0.0897


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.068653  1 .order   -0.083868   -0.083185   -0.084550
  (g-gl).g = 0.771E-01      g.g   = 0.775E-01  gl.gl    = 0.661E+01
 g(Force)  = 0.775E-01   g(Stress)= 0.000E+00 ortho     = 0.357E-03
 gamma     =   0.01166
 trial     =   1.07338
 opt step  =   4.29354  (harmonic =   4.29354) maximal distance =0.17584090
 next E    =   -15.102496   (d E  =  -0.34366)


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


    WAVPRE:  cpu time    0.0158: real time    0.0158
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0023: real time    0.0024
     LOOP+:  cpu time    3.9667: real time    3.9734


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


    POTLOK:  cpu time    0.0886: real time    0.0886
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1533: real time    0.1533
       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    0.2633: real time    0.2633

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.6439832E-01  (-0.9571003E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1693594 magnetization 

 Broyden mixing:
  rms(total) = 0.19612E+00    rms(broyden)= 0.19605E+00
  rms(prec ) = 0.20515E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1182.72970146
  -Hartree energ DENC   =     -1425.00945193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.99589851
  PAW double counting   =       662.86903566     -664.19173022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.30430514
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.73229504 eV

  energy without entropy =      -14.73229504  energy(sigma->0) =      -14.73229504


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




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


    POTLOK:  cpu time    0.0970: real time    0.0970
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1869: real time    0.1870
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.3056: real time    0.3057

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4026997E-01  (-0.1037164E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1779397 magnetization 

 Broyden mixing:
  rms(total) = 0.11763E+00    rms(broyden)= 0.11762E+00
  rms(prec ) = 0.12415E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7004
  1.7004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1182.72970146
  -Hartree energ DENC   =     -1425.59436789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.03523479
  PAW double counting   =       717.78914563     -719.11989381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -94.79094179
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.77256502 eV

  energy without entropy =      -14.77256502  energy(sigma->0) =      -14.77256502


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




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


    POTLOK:  cpu time    0.0934: real time    0.0934
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1920: real time    0.1920
       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    0.3065: real time    0.3065

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.3118466E-01  (-0.9427871E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1762751 magnetization 

 Broyden mixing:
  rms(total) = 0.30396E-01    rms(broyden)= 0.30394E-01
  rms(prec ) = 0.31079E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5589
  0.8939  2.2240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1182.72970146
  -Hartree energ DENC   =     -1427.14972516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.12534169
  PAW double counting   =       764.26961249     -765.64422948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.25063795
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.74138035 eV

  energy without entropy =      -14.74138035  energy(sigma->0) =      -14.74138035


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




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


    POTLOK:  cpu time    0.0908: real time    0.0908
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1956: real time    0.1956
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.3073: real time    0.3073

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3764102E-03  (-0.6865221E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1756928 magnetization 

 Broyden mixing:
  rms(total) = 0.14033E-01    rms(broyden)= 0.14033E-01
  rms(prec ) = 0.14536E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7687
  1.0461  2.4934  1.7667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1182.72970146
  -Hartree energ DENC   =     -1427.41396710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.14262908
  PAW double counting   =       782.92171600     -784.30600459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.99438822
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.74175676 eV

  energy without entropy =      -14.74175676  energy(sigma->0) =      -14.74175676


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




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


    POTLOK:  cpu time    0.0914: real time    0.0915
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2013: real time    0.2013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0194: real time    0.0194
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3161: real time    0.3162

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.1902707E-03  (-0.1119713E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1758879 magnetization 

 Broyden mixing:
  rms(total) = 0.12516E-02    rms(broyden)= 0.12514E-02
  rms(prec ) = 0.13066E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5700
  2.4313  1.8771  0.9859  0.9859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1182.72970146
  -Hartree energ DENC   =     -1427.20214907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13217968
  PAW double counting   =       792.74952637     -794.13009185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.19928967
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.74156649 eV

  energy without entropy =      -14.74156649  energy(sigma->0) =      -14.74156649


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




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


    POTLOK:  cpu time    0.0999: real time    0.0999
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2522: real time    0.2522
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0225: real time    0.0225
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3792: real time    0.3792

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.5657403E-05  (-0.3182467E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1759199 magnetization 

 Broyden mixing:
  rms(total) = 0.11930E-02    rms(broyden)= 0.11930E-02
  rms(prec ) = 0.12193E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7105
  2.1818  2.1818  2.0174  1.0069  1.1647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1182.72970146
  -Hartree energ DENC   =     -1427.20056650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13177379
  PAW double counting   =       792.44418899     -793.82456594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.20066056
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.74157215 eV

  energy without entropy =      -14.74157215  energy(sigma->0) =      -14.74157215


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




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


    POTLOK:  cpu time    0.1095: real time    0.1095
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2026: real time    0.2026
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0236: real time    0.0236
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3408: real time    0.3408

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.5603737E-05  (-0.3763768E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1759043 magnetization 

 Broyden mixing:
  rms(total) = 0.34056E-03    rms(broyden)= 0.34055E-03
  rms(prec ) = 0.36855E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6249
  2.5818  2.1380  1.7933  0.9883  1.1240  1.1240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1182.72970146
  -Hartree energ DENC   =     -1427.22811509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13261465
  PAW double counting   =       791.43219374     -792.81297824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.17355087
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.74157775 eV

  energy without entropy =      -14.74157775  energy(sigma->0) =      -14.74157775


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1135: real time    0.1135
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2437: real time    0.2437
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0238: real time    0.0238
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3862: real time    0.3862

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.2906584E-05  (-0.2453080E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1759058 magnetization 

 Broyden mixing:
  rms(total) = 0.87408E-04    rms(broyden)= 0.87407E-04
  rms(prec ) = 0.13355E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7255
  2.5486  2.2227  2.2227  1.8387  0.9992  1.0321  1.2148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1182.72970146
  -Hartree energ DENC   =     -1427.23146742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13252695
  PAW double counting   =       791.66373304     -793.04447724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.17015405
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.74158066 eV

  energy without entropy =      -14.74158066  energy(sigma->0) =      -14.74158066


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1175: real time    0.1175
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2389: real time    0.2389
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0242: real time    0.0242
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3861: real time    0.3861

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5212395E-05  (-0.2212928E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1759083 magnetization 

 Broyden mixing:
  rms(total) = 0.98276E-04    rms(broyden)= 0.98276E-04
  rms(prec ) = 0.11712E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6900
  2.8602  2.5423  2.0185  1.6547  1.3008  0.9979  0.9979  1.1475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1182.72970146
  -Hartree energ DENC   =     -1427.24412313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13248939
  PAW double counting   =       791.76801536     -793.14865368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.15757188
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.74158587 eV

  energy without entropy =      -14.74158587  energy(sigma->0) =      -14.74158587


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1157: real time    0.1157
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2928: real time    0.2929
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0222: real time    0.0222
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.4359: real time    0.4359

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.2203485E-05  (-0.7260455E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1759069 magnetization 

 Broyden mixing:
  rms(total) = 0.31950E-04    rms(broyden)= 0.31950E-04
  rms(prec ) = 0.51439E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1547
  6.1867  2.6453  2.5495  1.9619  1.4756  1.4756  0.9997  0.9997  1.0982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1182.72970146
  -Hartree energ DENC   =     -1427.25308559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13259193
  PAW double counting   =       791.70045971     -793.08112378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.14868841
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.74158808 eV

  energy without entropy =      -14.74158808  energy(sigma->0) =      -14.74158808


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




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


    POTLOK:  cpu time    0.1053: real time    0.1053
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1691: real time    0.1691
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0188: real time    0.0188
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2976: real time    0.2976

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.2809799E-05  (-0.1791452E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1759056 magnetization 

 Broyden mixing:
  rms(total) = 0.12688E-04    rms(broyden)= 0.12686E-04
  rms(prec ) = 0.14641E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1171
  6.9661  2.6368  2.5100  1.9465  1.5158  1.5158  1.1372  1.0099  1.0099  0.9235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1182.72970146
  -Hartree energ DENC   =     -1427.26735453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13270088
  PAW double counting   =       791.70324808     -793.08393366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.13450972
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.74159089 eV

  energy without entropy =      -14.74159089  energy(sigma->0) =      -14.74159089


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0958
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2087: real time    0.2087
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3062: real time    0.3062

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1966266E-06  (-0.1062475E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1759056 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1182.72970146
  -Hartree energ DENC   =     -1427.26801158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.13270255
  PAW double counting   =       791.69738944     -793.07807338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.13385618
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.74159108 eV

  energy without entropy =      -14.74159108  energy(sigma->0) =      -14.74159108


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.6902       2 -58.6902
 
 
 
 E-fermi :  -3.9194     XC(G=0):  -2.1454     alpha+bet : -1.7556

 Fermi energy:        -3.9194140675

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.6939      2.00000
      2      -9.7555      2.00000
      3      -8.8806      2.00000
      4      -4.4627      2.00000
      5      -2.0858      0.00000
      6       1.0285      0.00000
      7       1.6539      0.00000
      8       2.0227      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.8158      2.00000
      2     -13.4611      2.00000
      3      -6.8928      2.00000
      4      -6.0736      2.00000
      5      -3.1026      0.00000
      6       0.5782      0.00000
      7       5.4078      0.00000
      8       6.1204      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.4278      2.00000
      2     -13.3391      2.00000
      3     -10.4818      2.00000
      4      -4.5093      2.00000
      5      -3.3548      0.00000
      6      -0.1346      0.00000
      7       8.2150      0.00000
      8       9.1050      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.9173      2.00000
      2      -9.7796      2.00000
      3      -8.9071      2.00000
      4      -8.0659      2.00000
      5       1.1391      0.00000
      6       2.4005      0.00000
      7       2.6106      0.00000
      8       3.3198      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.6675      2.00000
      2     -10.7626      2.00000
      3      -8.6577      2.00000
      4      -8.5401      2.00000
      5       2.3089      0.00000
      6       2.5524      0.00000
      7       3.6162      0.00000
      8       3.6246      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.2721      2.00000
      2     -14.4256      2.00000
      3      -6.6353      2.00000
      4      -4.8623      2.00000
      5      -0.1100      0.00000
      6      -0.0060      0.00000
      7       4.6224      0.00000
      8       5.2806      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.1723      2.00000
      2     -14.3104      2.00000
      3      -8.8437      2.00000
      4      -5.4016      2.00000
      5      -0.3908      0.00000
      6       0.0134      0.00000
      7       6.7684      0.00000
      8       7.0712      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.3672      2.00000
      2     -13.6471      2.00000
      3      -8.1349      2.00000
      4      -7.3711      2.00000
      5       0.2551      0.00000
      6       3.4707      0.00000
      7       6.4350      0.00000
      8       7.2295      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   0.000  -0.000  -0.000   0.004   0.000   0.001
 13.636  18.133   0.001  -0.000  -0.000   0.005   0.000   0.001
  0.000   0.001  -4.379   0.000   0.002   8.562  -0.000  -0.001
 -0.000  -0.000   0.000  -4.363   0.000  -0.000   8.537  -0.000
 -0.000  -0.000   0.002   0.000  -4.374  -0.001  -0.000   8.556
  0.004   0.005   8.562  -0.000  -0.001 -18.878   0.000  -0.004
  0.000   0.000  -0.000   8.537  -0.000   0.000 -18.843   0.000
  0.001   0.001  -0.001  -0.000   8.556  -0.004   0.000 -18.873
 total augmentation occupancy for first ion, spin component:           1
  7.635  -3.340  -1.032   0.000  -0.327  -0.152   0.000  -0.052
 -3.340   1.578   0.574   0.000   0.198   0.077   0.000   0.027
 -1.032   0.574   1.850   0.000  -0.345   0.152   0.000  -0.037
  0.000   0.000   0.000   1.234   0.000   0.000   0.071   0.000
 -0.327   0.198  -0.345   0.000   1.545  -0.037   0.000   0.141
 -0.152   0.077   0.152   0.000  -0.037   0.015   0.000  -0.004
  0.000   0.000   0.000   0.071   0.000   0.000   0.005   0.000
 -0.052   0.027  -0.037   0.000   0.141  -0.004   0.000   0.014


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


    CHARGE:  cpu time    0.0176: real time    0.0176
    FORLOC:  cpu time    0.0027: real time    0.0027
    FORNL :  cpu time    0.0073: real time    0.0073
    STRESS:  cpu time    0.0874: real time    0.0874
    FORCOR:  cpu time    0.0923: real time    0.0923
    FORHAR:  cpu time    0.0228: real time    0.0228
    MIXING:  cpu time    0.0030: real time    0.0030
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.17316

 E6    (eV) :    -0.1187
 E8    (eV) :    -0.0545
 % E8        : 31.46
    FORVDW:  cpu time    0.0028: real time    0.0028

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     2.87798     2.87798     2.87798
  Ewald    1432.12243  1441.17426 -1690.56702   -49.91639     0.00000    -0.00000
  Hartree  1411.94416  1409.02387 -1393.69876   -11.37765     0.00000    -0.00000
  E(xc)     -29.23592   -29.41545   -30.43748    -0.10602     0.00000    -0.00000
  Local   -2930.64681 -2929.65872  2980.78926    55.93935     0.00000     0.00000
  n-local    -4.16170    -6.78493    -5.55381     1.11124    -0.00000     0.00000
  augment    -0.70935    -0.76253    -0.63489     0.02403     0.00000     0.00000
  Kinetic   110.42368   128.52635   137.18886    -2.31995     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.11765    -0.13581    -0.00045     0.00927    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.50319    14.84502    -0.03629    -6.63612     0.00000     0.00000
  in kB    -105.29178   208.31906    -0.50928   -93.12417     0.00000     0.00000
  external pressure =       34.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.237E+02 -.713E+02 -.184E-07   0.237E+02 0.735E+02 -.233E-20   -.141E+00 0.934E+00 -.414E-24   0.963E-05 -.230E-04 0.701E-13
   0.237E+02 0.713E+02 0.184E-07   -.237E+02 -.735E+02 0.205E-20   0.141E+00 -.934E+00 -.827E-24   -.963E-05 0.230E-04 0.696E-13
 -----------------------------------------------------------------------------------------------
   -.529E-13 -.154E-12 -.124E-11   0.000E+00 0.000E+00 -.271E-21   0.555E-16 0.000E+00 -.124E-23   0.197E-15 0.745E-16 0.140E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57071     -0.87285     10.00000        -0.128310      3.150925      0.000000
      3.28736      0.03544     10.00000         0.128310     -3.150925     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.91475409 eV

  energy  without entropy=      -14.91475409  energy(sigma->0) =      -14.91475409
 
 d Force =-0.4635033E-02[-0.263E+00, 0.254E+00]  d Energy = 0.8726579E-01-0.919E-01
 d Force =-0.9553818E+01[-0.132E+02,-0.593E+01]  d Ewald  =-0.9800739E+01 0.247E+00


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


    POTLOK:  cpu time    0.0961: real time    0.0961


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




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


    WAVPRE:  cpu time    0.0159: real time    0.0159
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0024: real time    0.0024
     LOOP+:  cpu time    4.3823: real time    4.3826


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


    POTLOK:  cpu time    0.0947: real time    0.0948
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1448: real time    0.1448
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2611: real time    0.2611

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4843115E-01  (-0.2591134E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1680397 magnetization 

 Broyden mixing:
  rms(total) = 0.10855E+00    rms(broyden)= 0.10850E+00
  rms(prec ) = 0.11382E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.84607688
  -Hartree energ DENC   =     -1424.36083608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.96283249
  PAW double counting   =       791.68744578     -793.06812997
  entropy T*S    EENTRO =        -0.00000681
  eigenvalues    EBANDS =       -90.03596093
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79002204 eV

  energy without entropy =      -14.79001523  energy(sigma->0) =      -14.79001864


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




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


    POTLOK:  cpu time    0.0927: real time    0.0927
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1829: real time    0.1829
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2972: real time    0.2972

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1224817E-02  (-0.2224873E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1705465 magnetization 

 Broyden mixing:
  rms(total) = 0.60555E-01    rms(broyden)= 0.60550E-01
  rms(prec ) = 0.63180E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9794
  1.9794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.84607688
  -Hartree energ DENC   =     -1423.58634492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92709466
  PAW double counting   =       757.82581210     -759.18647325
  entropy T*S    EENTRO =        -0.00000605
  eigenvalues    EBANDS =       -90.79596288
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79124686 eV

  energy without entropy =      -14.79124081  energy(sigma->0) =      -14.79124383


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




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


    POTLOK:  cpu time    0.0894: real time    0.0894
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1831: real time    0.1831
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2940: real time    0.2939

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.5974182E-02  (-0.2061079E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1710964 magnetization 

 Broyden mixing:
  rms(total) = 0.98983E-02    rms(broyden)= 0.98967E-02
  rms(prec ) = 0.10143E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6345
  1.0588  2.2102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.84607688
  -Hartree energ DENC   =     -1423.13904246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90900362
  PAW double counting   =       723.23334486     -724.58412994
  entropy T*S    EENTRO =        -0.00000536
  eigenvalues    EBANDS =       -91.22907688
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78527267 eV

  energy without entropy =      -14.78526731  energy(sigma->0) =      -14.78526999


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




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


    POTLOK:  cpu time    0.0949: real time    0.0949
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2298: real time    0.2299
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0204: real time    0.0204
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.3497: real time    0.3497

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2202970E-03  (-0.1697530E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1711737 magnetization 

 Broyden mixing:
  rms(total) = 0.46897E-02    rms(broyden)= 0.46895E-02
  rms(prec ) = 0.49154E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7582
  1.0366  1.9684  2.2697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.84607688
  -Hartree energ DENC   =     -1423.07729022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90775555
  PAW double counting   =       717.68704884     -719.03739762
  entropy T*S    EENTRO =        -0.00000551
  eigenvalues    EBANDS =       -91.29023749
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78549297 eV

  energy without entropy =      -14.78548746  energy(sigma->0) =      -14.78549021


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




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


    POTLOK:  cpu time    0.0998: real time    0.0998
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2179: real time    0.2179
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0231: real time    0.0231
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3456: real time    0.3456

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1075288E-04  (-0.1029907E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1711651 magnetization 

 Broyden mixing:
  rms(total) = 0.80570E-03    rms(broyden)= 0.80564E-03
  rms(prec ) = 0.95152E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6429
  2.4882  1.9344  1.0348  1.1143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.84607688
  -Hartree energ DENC   =     -1423.03464677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90780527
  PAW double counting   =       715.74353407     -717.09470958
  entropy T*S    EENTRO =        -0.00000571
  eigenvalues    EBANDS =       -91.33211449
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78550372 eV

  energy without entropy =      -14.78549801  energy(sigma->0) =      -14.78550087


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




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


    POTLOK:  cpu time    0.1080: real time    0.1080
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2620: real time    0.2620
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0243: real time    0.0243
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3996: real time    0.3996

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1196698E-04  (-0.6810054E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1711706 magnetization 

 Broyden mixing:
  rms(total) = 0.35489E-03    rms(broyden)= 0.35489E-03
  rms(prec ) = 0.53214E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9955
  3.3153  2.6191  1.9181  0.9952  1.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.84607688
  -Hartree energ DENC   =     -1423.00270033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90731216
  PAW double counting   =       715.42097817     -716.77216088
  entropy T*S    EENTRO =        -0.00000572
  eigenvalues    EBANDS =       -91.36357257
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78551569 eV

  energy without entropy =      -14.78550997  energy(sigma->0) =      -14.78551283


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




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


    POTLOK:  cpu time    0.1094: real time    0.1094
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2315: real time    0.2316
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0242: real time    0.0242
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3704: real time    0.3704

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2425434E-04  (-0.5853760E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1711794 magnetization 

 Broyden mixing:
  rms(total) = 0.24478E-03    rms(broyden)= 0.24478E-03
  rms(prec ) = 0.31284E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6899
  2.7713  2.5108  1.9083  1.1398  0.9843  0.8248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.84607688
  -Hartree energ DENC   =     -1422.92334101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90632068
  PAW double counting   =       715.86503052     -717.21626271
  entropy T*S    EENTRO =        -0.00000574
  eigenvalues    EBANDS =       -91.44191516
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78553994 eV

  energy without entropy =      -14.78553420  energy(sigma->0) =      -14.78553707


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1116: real time    0.1116
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2640: real time    0.2640
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3778: real time    0.3778

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.3898208E-08  (-0.4103461E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1711794 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1176.84607688
  -Hartree energ DENC   =     -1422.92468974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.90637834
  PAW double counting   =       715.76111001     -717.11234592
  entropy T*S    EENTRO =        -0.00000575
  eigenvalues    EBANDS =       -91.44062035
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78553994 eV

  energy without entropy =      -14.78553419  energy(sigma->0) =      -14.78553707


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7194       2 -58.7194
 
 
 
 E-fermi :  -3.8317     XC(G=0):  -2.1342     alpha+bet : -1.7556

 Fermi energy:        -3.8317204246

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.5217      2.00000
      2      -9.5883      2.00000
      3      -7.5695      2.00000
      4      -5.8215      2.00000
      5      -0.7739      0.00000
      6       1.0456      0.00000
      7       1.7843      0.00000
      8       1.9114      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.5447      2.00000
      2     -12.3845      2.00000
      3      -7.9586      2.00000
      4      -6.0115      2.00000
      5      -2.8175      0.00000
      6       0.7620      0.00000
      7       5.4608      0.00000
      8       6.2631      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.9548      2.00000
      2     -12.3895      2.00000
      3     -11.2543      2.00000
      4      -4.1111      1.99992
      5      -3.5523      0.00008
      6      -0.5243      0.00000
      7       8.5322      0.00000
      8       9.1427      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7019      2.00000
      2     -10.2758      2.00000
      3      -8.6322      2.00000
      4      -6.6050      2.00000
      5       0.9862      0.00000
      6       2.3575      0.00000
      7       2.4466      0.00000
      8       3.2059      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.4236      2.00000
      2     -11.2792      2.00000
      3      -8.3554      2.00000
      4      -7.2978      2.00000
      5       2.0908      0.00000
      6       2.4678      0.00000
      7       3.5727      0.00000
      8       3.5934      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0317      2.00000
      2     -13.5755      2.00000
      3      -6.6822      2.00000
      4      -5.8490      2.00000
      5       0.2572      0.00000
      6       1.0867      0.00000
      7       4.6347      0.00000
      8       5.4152      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.8382      2.00000
      2     -13.4540      2.00000
      3      -9.6071      2.00000
      4      -5.3293      2.00000
      5      -0.2063      0.00000
      6       0.4447      0.00000
      7       6.8503      0.00000
      8       7.1252      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.9172      2.00000
      2     -14.3576      2.00000
      3      -6.7331      2.00000
      4      -6.7066      2.00000
      5      -0.8270      0.00000
      6       3.0916      0.00000
      7       6.3935      0.00000
      8       7.3363      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  13.632   0.002   0.000   0.001  -0.001  -0.000  -0.002
 13.632  18.128   0.002   0.000   0.001  -0.001  -0.000  -0.002
  0.002   0.002  -4.382  -0.000  -0.000   8.572   0.000   0.002
  0.000   0.000  -0.000  -4.368  -0.000   0.000   8.552   0.000
  0.001   0.001  -0.000  -0.000  -4.375   0.002   0.000   8.564
 -0.001  -0.001   8.572   0.000   0.002 -18.904  -0.000  -0.007
 -0.000  -0.000   0.000   8.552   0.000  -0.000 -18.880  -0.000
 -0.002  -0.002   0.002   0.000   8.564  -0.007  -0.000 -18.901
 total augmentation occupancy for first ion, spin component:           1
  6.987  -2.991  -1.018   0.000  -0.123  -0.150   0.000  -0.022
 -2.991   1.397   0.557   0.000   0.073   0.076   0.000   0.011
 -1.018   0.557   1.871   0.000  -0.205   0.152   0.000  -0.015
  0.000   0.000   0.000   1.201   0.000   0.000   0.066   0.000
 -0.123   0.073  -0.205   0.000   1.386  -0.015   0.000   0.121
 -0.150   0.076   0.152   0.000  -0.015   0.015   0.000  -0.001
  0.000   0.000   0.000   0.066   0.000   0.000   0.004   0.000
 -0.022   0.011  -0.015   0.000   0.121  -0.001   0.000   0.012


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


    CHARGE:  cpu time    0.0241: real time    0.0241
    FORLOC:  cpu time    0.0041: real time    0.0041
    FORNL :  cpu time    0.0112: real time    0.0112
    STRESS:  cpu time    0.1287: real time    0.1287
    FORCOR:  cpu time    0.1349: real time    0.1349
    FORHAR:  cpu time    0.0477: real time    0.0477
    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)   -0.16600

 E6    (eV) :    -0.1138
 E8    (eV) :    -0.0522
 % E8        : 31.42
    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     2.87798     2.87798     2.87798
  Ewald    1419.03632  1448.37672 -1690.56702   -22.93934     0.00000     0.00000
  Hartree  1408.58195  1408.69598 -1394.43272    -5.86041     0.00000    -0.00000
  E(xc)     -28.98657   -29.13031   -30.18770    -0.01624    -0.00000     0.00000
  Local   -2916.93107 -2936.49529  2982.79592    26.49141     0.00000     0.00000
  n-local    -3.83519    -7.16104    -5.53935     1.34513    -0.00000    -0.00000
  augment    -0.65614    -0.71721    -0.61405     0.00168     0.00000     0.00000
  Kinetic   108.80235   126.76347   135.62855    -6.77480     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.03274     0.00864    -0.00042    -0.01131     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.07763    13.21894    -0.03882    -7.76388     0.00000     0.00000
  in kB    -155.45154   185.50049    -0.54470  -108.94993     0.00000     0.00000
  external pressure =        9.83 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.124E+02 -.725E+02 -.617E-07   0.114E+02 0.727E+02 -.158E-19   0.171E-01 0.128E+01 0.000E+00   0.155E-03 0.390E-03 0.491E-13
   0.124E+02 0.725E+02 0.617E-07   -.114E+02 -.727E+02 0.146E-19   -.171E-01 -.128E+01 0.258E-25   -.155E-03 -.390E-03 0.500E-13
 -----------------------------------------------------------------------------------------------
   -.263E-13 -.265E-12 -.124E-11   0.355E-14 0.000E+00 -.112E-20   0.104E-16 -.222E-15 0.258E-25   -.395E-15 -.243E-16 0.991E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.63783     -0.84889     10.00000        -0.995350      1.420771      0.000000
      3.22023      0.01147     10.00000         0.995350     -1.420771     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.95153697 eV

  energy  without entropy=      -14.95153122  energy(sigma->0) =      -14.95153409
 
 d Force = 0.3415165E-01[-0.655E-01, 0.134E+00]  d Energy = 0.3678287E-01-0.263E-02
 d Force = 0.5864256E+01[ 0.502E+01, 0.671E+01]  d Ewald  = 0.5883625E+01-0.194E-01


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


    POTLOK:  cpu time    0.1059: real time    0.1059


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




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


    WAVPRE:  cpu time    0.0254: real time    0.0254
    FEWALD:  cpu time    0.0011: real time    0.0011
    ORTHCH:  cpu time    0.0048: real time    0.0048
     LOOP+:  cpu time    3.1917: real time    3.1918


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


    POTLOK:  cpu time    0.1002: real time    0.1002
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.1560: real time    0.1560
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0292: real time    0.0292
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2913: real time    0.2913

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.7417025E-02  (-0.1135552E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1741937 magnetization 

 Broyden mixing:
  rms(total) = 0.69871E-01    rms(broyden)= 0.69841E-01
  rms(prec ) = 0.72778E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.58692093
  -Hartree energ DENC   =     -1424.62418786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.00882453
  PAW double counting   =       715.65825389     -717.00955267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.57693833
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.77812292 eV

  energy without entropy =      -14.77812292  energy(sigma->0) =      -14.77812292


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




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


    POTLOK:  cpu time    0.0977: real time    0.0977
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1861: real time    0.1861
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0239: real time    0.0239
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3131: real time    0.3131

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2727927E-02  (-0.9961176E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1751791 magnetization 

 Broyden mixing:
  rms(total) = 0.39771E-01    rms(broyden)= 0.39768E-01
  rms(prec ) = 0.41684E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9058
  1.9058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.58692093
  -Hartree energ DENC   =     -1424.96956398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.02448115
  PAW double counting   =       737.90050712     -739.25836651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.24338616
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78085085 eV

  energy without entropy =      -14.78085085  energy(sigma->0) =      -14.78085085


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




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


    POTLOK:  cpu time    0.0947: real time    0.0947
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1954: real time    0.1954
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0267: real time    0.0267
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.3212: real time    0.3212

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2853937E-02  (-0.1086174E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1746140 magnetization 

 Broyden mixing:
  rms(total) = 0.71232E-02    rms(broyden)= 0.71222E-02
  rms(prec ) = 0.72824E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5740
  0.9297  2.2183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.58692093
  -Hartree energ DENC   =     -1425.51634733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.04950574
  PAW double counting   =       757.66414274     -759.03439704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.70637855
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.77799691 eV

  energy without entropy =      -14.77799691  energy(sigma->0) =      -14.77799691


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




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


    POTLOK:  cpu time    0.0885: real time    0.0885
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2040: real time    0.2040
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3140: real time    0.3140

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.9373925E-04  (-0.6300162E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1745216 magnetization 

 Broyden mixing:
  rms(total) = 0.38409E-02    rms(broyden)= 0.38408E-02
  rms(prec ) = 0.40156E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7198
  1.0969  1.6566  2.4060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.58692093
  -Hartree energ DENC   =     -1425.57475882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.05133696
  PAW double counting   =       761.52145600     -762.89256863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.64903369
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.77809065 eV

  energy without entropy =      -14.77809065  energy(sigma->0) =      -14.77809065


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




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


    POTLOK:  cpu time    0.0894: real time    0.0894
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1896: real time    0.1896
       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    0.3004: real time    0.3004

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.6427700E-05  (-0.5261790E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1745537 magnetization 

 Broyden mixing:
  rms(total) = 0.53965E-03    rms(broyden)= 0.53962E-03
  rms(prec ) = 0.64741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6341
  2.4721  1.9769  1.0438  1.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.58692093
  -Hartree energ DENC   =     -1425.58196544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.05017530
  PAW double counting   =       763.81608091     -765.18619722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.64165531
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.77808422 eV

  energy without entropy =      -14.77808422  energy(sigma->0) =      -14.77808422


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.0915
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2219: real time    0.2219
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0186: real time    0.0186
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3360: real time    0.3360

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.4995336E-05  (-0.4954979E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1745583 magnetization 

 Broyden mixing:
  rms(total) = 0.40293E-03    rms(broyden)= 0.40292E-03
  rms(prec ) = 0.48203E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9964
  3.2645  2.7428  1.8652  0.9771  1.1322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.58692093
  -Hartree energ DENC   =     -1425.59590690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.05008746
  PAW double counting   =       763.91984722     -765.28976974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.62782479
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.77808922 eV

  energy without entropy =      -14.77808922  energy(sigma->0) =      -14.77808922


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.0975
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2020: real time    0.2020
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0221: real time    0.0221
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3264: real time    0.3264

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1178909E-04  (-0.2639033E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1745499 magnetization 

 Broyden mixing:
  rms(total) = 0.40771E-03    rms(broyden)= 0.40771E-03
  rms(prec ) = 0.42463E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7101
  2.9273  2.4181  1.8907  1.0758  1.0758  0.8731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.58692093
  -Hartree energ DENC   =     -1425.65321214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.05085986
  PAW double counting   =       763.22502015     -764.59504591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.57120050
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.77810101 eV

  energy without entropy =      -14.77810101  energy(sigma->0) =      -14.77810101


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1086: real time    0.1086
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2485: real time    0.2485
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3588: real time    0.3588

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.9393137E-06  (-0.3058319E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1745499 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1180.58692093
  -Hartree energ DENC   =     -1425.65427878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.05084570
  PAW double counting   =       763.39525611     -764.76526693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.57013557
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.77810194 eV

  energy without entropy =      -14.77810194  energy(sigma->0) =      -14.77810194


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7046       2 -58.7046
 
 
 
 E-fermi :  -3.9132     XC(G=0):  -2.2036     alpha+bet : -1.7556

 Fermi energy:        -3.9132306112

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.6417      2.00000
      2      -9.6994      2.00000
      3      -8.4137      2.00000
      4      -4.9428      2.00000
      5      -1.6948      0.00000
      6       0.9733      0.00000
      7       1.5751      0.00000
      8       2.0126      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.7284      2.00000
      2     -13.1069      2.00000
      3      -7.2487      2.00000
      4      -6.0509      2.00000
      5      -3.0136      0.00000
      6       0.6242      0.00000
      7       5.3749      0.00000
      8       6.0562      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.2809      2.00000
      2     -12.9893      2.00000
      3     -10.7739      2.00000
      4      -4.3861      2.00000
      5      -3.4121      0.00000
      6      -0.2566      0.00000
      7       8.3010      0.00000
      8       9.0774      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.8514      2.00000
      2      -9.8863      2.00000
      3      -8.8156      2.00000
      4      -7.6267      2.00000
      5       1.0942      0.00000
      6       2.3230      0.00000
      7       2.5211      0.00000
      8       3.3086      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.5917      2.00000
      2     -10.9115      2.00000
      3      -8.5574      2.00000
      4      -8.1260      2.00000
      5       2.3226      0.00000
      6       2.3978      0.00000
      7       3.4660      0.00000
      8       3.6000      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.1927      2.00000
      2     -14.1450      2.00000
      3      -6.6480      2.00000
      4      -5.1830      2.00000
      5      -0.0051      0.00000
      6       0.2871      0.00000
      7       4.5752      0.00000
      8       5.2073      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.0615      2.00000
      2     -14.0303      2.00000
      3      -9.0930      2.00000
      4      -5.3748      2.00000
      5      -0.3401      0.00000
      6       0.1362      0.00000
      7       6.7398      0.00000
      8       7.0175      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.2321      2.00000
      2     -13.8642      2.00000
      3      -7.6559      2.00000
      4      -7.1710      2.00000
      5      -0.1113      0.00000
      6       3.3675      0.00000
      7       6.3765      0.00000
      8       7.1489      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   0.001   0.000   0.000   0.002  -0.000  -0.000
 13.634  18.132   0.001   0.000   0.000   0.003  -0.000  -0.000
  0.001   0.001  -4.381  -0.000   0.001   8.566   0.000   0.000
  0.000   0.000  -0.000  -4.365   0.000   0.000   8.543  -0.000
  0.000   0.000   0.001   0.000  -4.374   0.000  -0.000   8.559
  0.002   0.003   8.566   0.000   0.000 -18.889  -0.000  -0.005
 -0.000  -0.000   0.000   8.543  -0.000  -0.000 -18.857   0.000
 -0.000  -0.000   0.000  -0.000   8.559  -0.005   0.000 -18.884
 total augmentation occupancy for first ion, spin component:           1
  7.398  -3.212  -1.042   0.000  -0.257  -0.154   0.000  -0.042
 -3.212   1.511   0.575   0.000   0.155   0.078   0.000   0.021
 -1.042   0.575   1.861   0.000  -0.300   0.152   0.000  -0.030
  0.000   0.000   0.000   1.222   0.000   0.000   0.069   0.000
 -0.257   0.155  -0.300   0.000   1.485  -0.030   0.000   0.133
 -0.154   0.078   0.152   0.000  -0.030   0.015   0.000  -0.003
  0.000   0.000   0.000   0.069   0.000   0.000   0.004   0.000
 -0.042   0.021  -0.030   0.000   0.133  -0.003   0.000   0.014


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


    CHARGE:  cpu time    0.0226: real time    0.0226
    FORLOC:  cpu time    0.0039: real time    0.0039
    FORNL :  cpu time    0.0107: real time    0.0107
    STRESS:  cpu time    0.1267: real time    0.1267
    FORCOR:  cpu time    0.1149: real time    0.1149
    FORHAR:  cpu time    0.0275: real time    0.0275
    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)   -0.17149

 E6    (eV) :    -0.1176
 E8    (eV) :    -0.0539
 % E8        : 31.45
    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     2.87798     2.87798     2.87798
  Ewald    1427.07896  1444.07492 -1690.56702   -40.88899     0.00000     0.00000
  Hartree  1410.76563  1408.89693 -1393.96723    -9.54433     0.00000    -0.00000
  E(xc)     -29.14498   -29.31244   -30.34701    -0.07534     0.00000     0.00000
  Local   -2925.61553 -2932.24440  2981.54664    46.16792    -0.00000    -0.00000
  n-local    -4.07713    -6.96805    -5.57741     1.22191    -0.00000    -0.00000
  augment    -0.68872    -0.74880    -0.62867     0.01496    -0.00000     0.00000
  Kinetic   109.77757   127.94196   136.62876    -3.86461    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.07935    -0.10418    -0.00044     0.00937     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -9.10557    14.41392    -0.03441    -6.95910     0.00000     0.00000
  in kB    -127.77782   202.26945    -0.48292   -97.65659     0.00000     0.00000
  external pressure =       24.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.199E+02 -.727E+02 -.450E-07   0.194E+02 0.743E+02 -.207E-20   -.128E-01 0.125E+01 0.258E-25   -.829E-03 -.446E-03 0.441E-12
   0.199E+02 0.727E+02 0.450E-07   -.194E+02 -.743E+02 0.232E-20   0.128E-01 -.125E+01 0.517E-25   0.829E-03 0.446E-03 0.441E-12
 -----------------------------------------------------------------------------------------------
   -.110E-12 -.155E-12 -.902E-11   0.000E+00 0.000E+00 0.255E-21   -.347E-17 0.222E-15 0.775E-25   0.247E-15 -.152E-15 0.882E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59304     -0.86488     10.00000        -0.457217      2.794915     -0.000000
      3.26503      0.02747     10.00000         0.457217     -2.794915      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.94959315 eV

  energy  without entropy=      -14.94959315  energy(sigma->0) =      -14.94959315
 
 d Force =-0.2363178E-02[-0.484E-01, 0.437E-01]  d Energy =-0.1943818E-02-0.419E-03
 d Force =-0.3733676E+01[-0.412E+01,-0.335E+01]  d Ewald  =-0.3740844E+01 0.717E-02


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


    POTLOK:  cpu time    0.1161: real time    0.1161


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




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


    WAVPRE:  cpu time    0.0210: real time    0.0210
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0034: real time    0.0034
     LOOP+:  cpu time    3.0168: real time    3.0169


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


    POTLOK:  cpu time    0.1159: real time    0.1159
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.1899: real time    0.1899
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0236: real time    0.0236
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3343: real time    0.3343

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1568154E-01  (-0.3181185E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1721471 magnetization 

 Broyden mixing:
  rms(total) = 0.37926E-01    rms(broyden)= 0.37909E-01
  rms(prec ) = 0.39635E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.52486405
  -Hartree energ DENC   =     -1424.68511967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.99262591
  PAW double counting   =       763.67465853     -765.04456210
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -91.43480585
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79378254 eV

  energy without entropy =      -14.79378253  energy(sigma->0) =      -14.79378254


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




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


    POTLOK:  cpu time    0.1226: real time    0.1228
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2597: real time    0.2598
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0378: real time    0.0379
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.4273: real time    0.4276

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.2059774E-03  (-0.2584366E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1725584 magnetization 

 Broyden mixing:
  rms(total) = 0.21254E-01    rms(broyden)= 0.21253E-01
  rms(prec ) = 0.22206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0449
  2.0449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.52486405
  -Hartree energ DENC   =     -1424.45155383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.98184880
  PAW double counting   =       751.60491493     -752.96909335
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -91.66352572
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79398852 eV

  energy without entropy =      -14.79398851  energy(sigma->0) =      -14.79398851


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




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


    POTLOK:  cpu time    0.1498: real time    0.1509
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.1874: real time    0.1875
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0334: real time    0.0334
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3774: real time    0.3786

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.7732619E-03  (-0.2928878E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1728115 magnetization 

 Broyden mixing:
  rms(total) = 0.29701E-02    rms(broyden)= 0.29694E-02
  rms(prec ) = 0.30623E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6181
  1.0266  2.2097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.52486405
  -Hartree energ DENC   =     -1424.23161702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97225019
  PAW double counting   =       739.30873221     -740.66797293
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -91.87802835
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79321526 eV

  energy without entropy =      -14.79321525  energy(sigma->0) =      -14.79321525


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2141: real time    0.2141
       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    0.3321: real time    0.3322

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2827811E-04  (-0.2199953E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1728355 magnetization 

 Broyden mixing:
  rms(total) = 0.17699E-02    rms(broyden)= 0.17698E-02
  rms(prec ) = 0.18515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7271
  1.1086  1.7464  2.3262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.52486405
  -Hartree energ DENC   =     -1424.21796289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97208213
  PAW double counting   =       737.95683285     -739.31605170
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -91.89156456
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79324353 eV

  energy without entropy =      -14.79324353  energy(sigma->0) =      -14.79324353


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




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


    POTLOK:  cpu time    0.0915: real time    0.0915
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1759: real time    0.1759
       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    0.2888: real time    0.2888

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2921362E-05  (-0.1072537E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1728275 magnetization 

 Broyden mixing:
  rms(total) = 0.28641E-03    rms(broyden)= 0.28640E-03
  rms(prec ) = 0.33546E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6445
  2.4909  1.9463  1.0704  1.0704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.52486405
  -Hartree energ DENC   =     -1424.20773705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97227126
  PAW double counting   =       737.07538759     -738.43497177
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -91.90161713
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79324646 eV

  energy without entropy =      -14.79324645  energy(sigma->0) =      -14.79324645


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.0897
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1816: real time    0.1816
       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    0.2931: real time    0.2931

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3117875E-05  (-0.1043300E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1728276 magnetization 

 Broyden mixing:
  rms(total) = 0.13505E-03    rms(broyden)= 0.13505E-03
  rms(prec ) = 0.18897E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0725
  3.6576  2.6344  1.9186  0.9882  1.1634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.52486405
  -Hartree energ DENC   =     -1424.19804965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97216900
  PAW double counting   =       736.95875631     -738.31838392
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -91.91116194
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79324957 eV

  energy without entropy =      -14.79324957  energy(sigma->0) =      -14.79324957


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.0931
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1775: real time    0.1775
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2927: real time    0.2927

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7182795E-05  (-0.1319605E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1728311 magnetization 

 Broyden mixing:
  rms(total) = 0.13970E-03    rms(broyden)= 0.13970E-03
  rms(prec ) = 0.15149E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7163
  2.9876  2.5338  1.8969  1.1622  0.9922  0.7252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.52486405
  -Hartree energ DENC   =     -1424.16833143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97178342
  PAW double counting   =       737.17765638     -738.53727565
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -91.94051013
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79325676 eV

  energy without entropy =      -14.79325675  energy(sigma->0) =      -14.79325675


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0894: real time    0.0894
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1711: real time    0.1711
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2621: real time    0.2621

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.7984443E-07  (-0.9685313E-09)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1728311 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.52486405
  -Hartree energ DENC   =     -1424.16941050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97180951
  PAW double counting   =       737.13022005     -738.48984576
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -91.93945061
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79325668 eV

  energy without entropy =      -14.79325667  energy(sigma->0) =      -14.79325667


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7102       2 -58.7102
 
 
 
 E-fermi :  -3.8589     XC(G=0):  -2.1265     alpha+bet : -1.7556

 Fermi energy:        -3.8589179046

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.5761      2.00000
      2      -9.6361      2.00000
      3      -7.9406      2.00000
      4      -5.4270      2.00000
      5      -1.2225      0.00000
      6       1.0329      0.00000
      7       1.7433      0.00000
      8       1.9706      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.6284      2.00000
      2     -12.7222      2.00000
      3      -7.6194      2.00000
      4      -6.0247      2.00000
      5      -2.9071      0.00000
      6       0.6939      0.00000
      7       5.4384      0.00000
      8       6.2188      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.1106      2.00000
      2     -12.6316      2.00000
      3     -11.0591      2.00000
      4      -4.2424      2.00000
      5      -3.4756      0.00000
      6      -0.3879      0.00000
      7       8.4225      0.00000
      8       9.1256      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7708      2.00000
      2     -10.0673      2.00000
      3      -8.7143      2.00000
      4      -7.0988      2.00000
      5       1.0521      0.00000
      6       2.3605      0.00000
      7       2.5137      0.00000
      8       3.2655      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.5009      2.00000
      2     -11.0917      2.00000
      3      -8.4465      2.00000
      4      -7.6823      2.00000
      5       2.2459      0.00000
      6       2.4097      0.00000
      7       3.5754      0.00000
      8       3.6358      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.1035      2.00000
      2     -13.8406      2.00000
      3      -6.6603      2.00000
      4      -5.5268      2.00000
      5       0.1293      0.00000
      6       0.6787      0.00000
      7       4.6288      0.00000
      8       5.3715      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9394      2.00000
      2     -13.7235      2.00000
      3      -9.3573      2.00000
      4      -5.3453      2.00000
      5      -0.2696      0.00000
      6       0.2962      0.00000
      7       6.8195      0.00000
      8       7.1033      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0696      2.00000
      2     -14.1094      2.00000
      3      -7.1489      2.00000
      4      -6.9426      2.00000
      5      -0.4860      0.00000
      6       3.2438      0.00000
      7       6.4003      0.00000
      8       7.3016      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
 10.251  13.633   0.001  -0.000   0.000   0.000   0.000  -0.001
 13.633  18.129   0.002  -0.000   0.001   0.001   0.000  -0.001
  0.001   0.002  -4.382  -0.000   0.001   8.569   0.000   0.001
 -0.000  -0.000  -0.000  -4.367  -0.000   0.000   8.548   0.000
  0.000   0.001   0.001  -0.000  -4.375   0.001   0.000   8.561
  0.000   0.001   8.569   0.000   0.001 -18.897  -0.000  -0.007
  0.000   0.000   0.000   8.548   0.000  -0.000 -18.869  -0.000
 -0.001  -0.001   0.001   0.000   8.561  -0.007  -0.000 -18.893
 total augmentation occupancy for first ion, spin component:           1
  7.171  -3.090  -1.036   0.000  -0.186  -0.153   0.000  -0.031
 -3.090   1.447   0.569   0.000   0.112   0.077   0.000   0.016
 -1.036   0.569   1.868   0.000  -0.251   0.152   0.000  -0.022
  0.000   0.000   0.000   1.211   0.000   0.000   0.068   0.000
 -0.186   0.112  -0.251   0.000   1.429  -0.022   0.000   0.127
 -0.153   0.077   0.152   0.000  -0.022   0.015   0.000  -0.002
  0.000   0.000   0.000   0.068   0.000   0.000   0.004   0.000
 -0.031   0.016  -0.022   0.000   0.127  -0.002   0.000   0.013


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


    CHARGE:  cpu time    0.0178: real time    0.0178
    FORLOC:  cpu time    0.0028: real time    0.0028
    FORNL :  cpu time    0.0076: real time    0.0076
    STRESS:  cpu time    0.0888: real time    0.0888
    FORCOR:  cpu time    0.1160: real time    0.1160
    FORHAR:  cpu time    0.0235: real time    0.0235
    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)   -0.16891

 E6    (eV) :    -0.1158
 E8    (eV) :    -0.0531
 % E8        : 31.43
    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     2.87798     2.87798     2.87798
  Ewald    1422.49183  1446.59999 -1690.56702   -31.40984    -0.00000    -0.00000
  Hartree  1409.58735  1408.78583 -1394.22584    -7.60517     0.00000    -0.00000
  E(xc)     -29.05793   -29.21299   -30.25976    -0.04388    -0.00000     0.00000
  Local   -2920.79654 -2934.65015  2982.24592    35.81710    -0.00000    -0.00000
  n-local    -3.95388    -7.09435    -5.56673     1.30044    -0.00000    -0.00000
  augment    -0.67026    -0.73258    -0.62112     0.00722     0.00000     0.00000
  Kinetic   109.20131   127.33022   136.08123    -5.42747     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.01913    -0.04840    -0.00043     0.00372    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total     -10.33929    13.85554    -0.03577    -7.35788     0.00000     0.00000
  in kB    -145.09050   194.43380    -0.50202  -103.25263     0.00000     0.00000
  external pressure =       16.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.159E+02 -.731E+02 -.785E-07   0.152E+02 0.739E+02 0.270E-20   0.186E-01 0.133E+01 0.202E-27   0.475E-03 0.925E-04 -.721E-12
   0.159E+02 0.731E+02 0.785E-07   -.152E+02 -.739E+02 -.371E-20   -.186E-01 -.133E+01 -.202E-27   -.475E-03 -.925E-04 -.723E-12
 -----------------------------------------------------------------------------------------------
   0.414E-12 0.232E-12 0.436E-11   0.355E-14 0.000E+00 -.101E-20   0.416E-16 0.000E+00 0.000E+00   0.123E-14 0.268E-15 -.144E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.61658     -0.85647     10.00000        -0.775365      2.151666      0.000000
      3.24148      0.01906     10.00000         0.775365     -2.151666     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.96216586 eV

  energy  without entropy=      -14.96216585  energy(sigma->0) =      -14.96216585
 
 d Force = 0.1256674E-01[-0.332E-03, 0.255E-01]  d Energy = 0.1257271E-01-0.597E-05
 d Force = 0.2061209E+01[ 0.196E+01, 0.216E+01]  d Ewald  = 0.2062057E+01-0.848E-03


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


    POTLOK:  cpu time    0.0956: real time    0.0956


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




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


    WAVPRE:  cpu time    0.0179: real time    0.0179
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0027: real time    0.0027
     LOOP+:  cpu time    2.9878: real time    2.9896


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


    POTLOK:  cpu time    0.0989: real time    0.0989
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1826: real time    0.1826
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0222: real time    0.0223
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3081: real time    0.3081

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1375906E-01  (-0.5103297E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1728076 magnetization 

 Broyden mixing:
  rms(total) = 0.17291E-01    rms(broyden)= 0.17278E-01
  rms(prec ) = 0.18114E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.77734266
  -Hartree energ DENC   =     -1424.30233679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97948004
  PAW double counting   =       737.02758900     -738.38725410
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.08039321
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.80701581 eV

  energy without entropy =      -14.80701580  energy(sigma->0) =      -14.80701581


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




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


    POTLOK:  cpu time    0.1067: real time    0.1067
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2345: real time    0.2345
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0238: real time    0.0238
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3697: real time    0.3697

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.5551957E-04  (-0.4978165E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1726583 magnetization 

 Broyden mixing:
  rms(total) = 0.97743E-02    rms(broyden)= 0.97733E-02
  rms(prec ) = 0.10288E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6055
  1.6055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.77734266
  -Hartree energ DENC   =     -1424.29147067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97856561
  PAW double counting   =       739.66031117     -741.02010884
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.09015680
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.80696029 eV

  energy without entropy =      -14.80696029  energy(sigma->0) =      -14.80696029


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




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


    POTLOK:  cpu time    0.1099: real time    0.1099
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2445: real time    0.2445
       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    0.3833: real time    0.3833

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.2092983E-03  (-0.5273094E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1726538 magnetization 

 Broyden mixing:
  rms(total) = 0.25508E-02    rms(broyden)= 0.25507E-02
  rms(prec ) = 0.26270E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5843
  1.1019  2.0668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.77734266
  -Hartree energ DENC   =     -1424.28328940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97788262
  PAW double counting   =       739.82470713     -741.18449413
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.09745646
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.80675099 eV

  energy without entropy =      -14.80675099  energy(sigma->0) =      -14.80675099


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1132: real time    0.1132
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2641: real time    0.2641
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0239: real time    0.0239
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.4063: real time    0.4063

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2144311E-05  (-0.7626444E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1726561 magnetization 

 Broyden mixing:
  rms(total) = 0.92978E-03    rms(broyden)= 0.92976E-03
  rms(prec ) = 0.94737E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8317
  1.0339  2.2306  2.2306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.77734266
  -Hartree energ DENC   =     -1424.28269719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97785598
  PAW double counting   =       739.56459223     -740.92439156
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.09801184
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.80675314 eV

  energy without entropy =      -14.80675313  energy(sigma->0) =      -14.80675314


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




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


    POTLOK:  cpu time    0.1113: real time    0.1114
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2404: real time    0.2404
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3537: real time    0.3537

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3786301E-06  (-0.3788006E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.1726561 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.77734266
  -Hartree energ DENC   =     -1424.28399083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97801122
  PAW double counting   =       739.19709597     -740.55693108
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.09683805
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.80675352 eV

  energy without entropy =      -14.80675351  energy(sigma->0) =      -14.80675351


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7207       2 -58.7207
 
 
 
 E-fermi :  -3.8875     XC(G=0):  -2.1170     alpha+bet : -1.7556

 Fermi energy:        -3.8874662623

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.5965      2.00000
      2      -9.6522      2.00000
      3      -8.0772      2.00000
      4      -5.3013      2.00000
      5      -1.3772      0.00000
      6       1.0171      0.00000
      7       1.7104      0.00000
      8       2.0452      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.6441      2.00000
      2     -12.8648      2.00000
      3      -7.4688      2.00000
      4      -6.0200      2.00000
      5      -2.9923      0.00000
      6       0.6450      0.00000
      7       5.4210      0.00000
      8       6.1811      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.1348      2.00000
      2     -12.7622      2.00000
      3     -10.9681      2.00000
      4      -4.2710      2.00000
      5      -3.5040      0.00000
      6      -0.3675      0.00000
      7       8.3633      0.00000
      8       9.1143      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7925      2.00000
      2     -10.0148      2.00000
      3      -8.7420      2.00000
      4      -7.2590      2.00000
      5       1.0451      0.00000
      6       2.3521      0.00000
      7       2.5216      0.00000
      8       3.3402      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.5265      2.00000
      2     -11.0205      2.00000
      3      -8.4744      2.00000
      4      -7.8420      2.00000
      5       2.2653      0.00000
      6       2.3834      0.00000
      7       3.5575      0.00000
      8       3.6908      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.1202      2.00000
      2     -13.9538      2.00000
      3      -6.6369      2.00000
      4      -5.3947      2.00000
      5       0.0392      0.00000
      6       0.5379      0.00000
      7       4.6152      0.00000
      8       5.3363      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9593      2.00000
      2     -13.8328      2.00000
      3      -9.2728      2.00000
      4      -5.3269      2.00000
      5      -0.3479      0.00000
      6       0.2098      0.00000
      7       6.7957      0.00000
      8       7.0917      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.1093      2.00000
      2     -14.0431      2.00000
      3      -7.2997      2.00000
      4      -7.0051      2.00000
      5      -0.3949      0.00000
      6       3.2673      0.00000
      7       6.3976      0.00000
      8       7.2690      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
 10.251  13.634   0.002  -0.000   0.000  -0.000   0.000  -0.001
 13.634  18.131   0.002  -0.000   0.000   0.000   0.000  -0.001
  0.002   0.002  -4.382   0.000   0.001   8.570  -0.000   0.001
 -0.000  -0.000   0.000  -4.367   0.000  -0.000   8.549  -0.000
  0.000   0.000   0.001   0.000  -4.376   0.001  -0.000   8.563
 -0.000   0.000   8.570  -0.000   0.001 -18.898   0.000  -0.007
  0.000   0.000  -0.000   8.549  -0.000   0.000 -18.871   0.000
 -0.001  -0.001   0.001  -0.000   8.563  -0.007   0.000 -18.895
 total augmentation occupancy for first ion, spin component:           1
  7.193  -3.102  -1.016   0.000  -0.222  -0.150   0.000  -0.036
 -3.102   1.454   0.559   0.000   0.133   0.076   0.000   0.019
 -1.016   0.559   1.851   0.000  -0.266   0.151   0.000  -0.025
  0.000   0.000   0.000   1.210   0.000   0.000   0.068   0.000
 -0.222   0.133  -0.266   0.000   1.451  -0.024   0.000   0.129
 -0.150   0.076   0.151   0.000  -0.024   0.015   0.000  -0.002
  0.000   0.000   0.000   0.068   0.000   0.000   0.004   0.000
 -0.036   0.019  -0.025   0.000   0.129  -0.002   0.000   0.013


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


    CHARGE:  cpu time    0.0289: real time    0.0289
    FORLOC:  cpu time    0.0065: real time    0.0065
    FORNL :  cpu time    0.0116: real time    0.0116
    STRESS:  cpu time    0.1102: real time    0.1102
    FORCOR:  cpu time    0.0996: real time    0.0996
    FORHAR:  cpu time    0.0239: real time    0.0239
    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)   -0.16976

 E6    (eV) :    -0.1164
 E8    (eV) :    -0.0534
 % E8        : 31.43
    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     2.87798     2.87798     2.87798
  Ewald    1424.90670  1444.43760 -1690.56702   -34.31617    -0.00000    -0.00000
  Hartree  1409.88153  1408.54336 -1394.14761    -8.24484     0.00000    -0.00000
  E(xc)     -29.06088   -29.22358   -30.26579    -0.05439    -0.00000     0.00000
  Local   -2923.03155 -2932.68805  2982.11792    39.14305     0.00000     0.00000
  n-local    -3.98331    -7.01901    -5.53337     1.28544    -0.00000    -0.00000
  augment    -0.67295    -0.72931    -0.62102     0.00833    -0.00000     0.00000
  Kinetic   109.20568   127.40254   136.10375    -4.91897    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.03737    -0.06603    -0.00044     0.00669    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -9.91418    13.53550    -0.03560    -7.09085     0.00000     0.00000
  in kB    -139.12498   189.94272    -0.49961   -99.50536     0.00000     0.00000
  external pressure =       16.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.180E+02 -.719E+02 -.573E-07   0.174E+02 0.726E+02 -.205E-20   0.616E-01 0.119E+01 -.323E-26   0.217E-02 -.134E-02 -.221E-12
   0.180E+02 0.719E+02 0.573E-07   -.174E+02 -.726E+02 0.227E-20   -.616E-01 -.119E+01 -.808E-26   -.217E-02 0.134E-02 -.218E-12
 -----------------------------------------------------------------------------------------------
   -.223E-12 -.273E-12 0.383E-11   0.000E+00 0.000E+00 0.224E-21   0.694E-17 -.222E-15 -.113E-25   0.310E-14 0.302E-14 -.439E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.60695     -0.85606     10.00000        -0.537352      1.807397      0.000000
      3.25111      0.01864     10.00000         0.537352     -1.807397      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.97651116 eV

  energy  without entropy=      -14.97651116  energy(sigma->0) =      -14.97651116
 
 d Force = 0.1429575E-01[ 0.119E-01, 0.167E-01]  d Energy = 0.1434531E-01-0.496E-04
 d Force =-0.2527172E+00[-0.275E+00,-0.231E+00]  d Ewald  =-0.2524786E+00-0.239E-03


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


    POTLOK:  cpu time    0.0937: real time    0.0937


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.014345  1 .order   -0.014296   -0.016732   -0.011859
  (g-gl).g = 0.483E+00      g.g   = 0.505E+00  gl.gl    = 0.775E-01
 g(Force)  = 0.505E+00   g(Stress)= 0.000E+00 ortho     = 0.578E-03
 gamma     =   6.23204
 trial     =   0.03292
 opt step  =   0.10046  (harmonic =   0.11304) maximal distance =0.02939754
 next E    =   -14.989106   (d E  =  -0.02694)


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


    WAVPRE:  cpu time    0.0164: real time    0.0164
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0025: real time    0.0025
     LOOP+:  cpu time    2.2248: real time    2.2249


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


    POTLOK:  cpu time    0.0903: real time    0.0903
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1516: real time    0.1516
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2632: real time    0.2632

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1318611E-01  (-0.2209367E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1724729 magnetization 

 Broyden mixing:
  rms(total) = 0.38397E-01    rms(broyden)= 0.38370E-01
  rms(prec ) = 0.40372E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1179.44118316
  -Hartree energ DENC   =     -1424.63811885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.99708523
  PAW double counting   =       739.21271788     -740.57254245
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.43882080
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.81993925 eV

  energy without entropy =      -14.81993924  energy(sigma->0) =      -14.81993924


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




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


    POTLOK:  cpu time    0.0913: real time    0.0913
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1890: real time    0.1890
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.3016: real time    0.3016

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.1231022E-02  (-0.1791747E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1724201 magnetization 

 Broyden mixing:
  rms(total) = 0.21080E-01    rms(broyden)= 0.21078E-01
  rms(prec ) = 0.22219E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8286
  1.8286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1179.44118316
  -Hartree energ DENC   =     -1424.63776314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.99624748
  PAW double counting   =       744.62437024     -745.98477060
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.43653194
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.81870822 eV

  energy without entropy =      -14.81870822  energy(sigma->0) =      -14.81870822


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




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


    POTLOK:  cpu time    0.0893: real time    0.0893
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1824: real time    0.1824
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2934: real time    0.2935

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1042972E-02  (-0.3324562E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1723669 magnetization 

 Broyden mixing:
  rms(total) = 0.35381E-02    rms(broyden)= 0.35376E-02
  rms(prec ) = 0.36150E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5706
  1.0897  2.0515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1179.44118316
  -Hartree energ DENC   =     -1424.65276236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.99637769
  PAW double counting   =       746.54653769     -747.90765953
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.41989848
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.81766525 eV

  energy without entropy =      -14.81766525  energy(sigma->0) =      -14.81766525


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.0903
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1890: real time    0.1890
       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    0.3007: real time    0.3007

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.3568932E-04  (-0.3499831E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1723661 magnetization 

 Broyden mixing:
  rms(total) = 0.20287E-02    rms(broyden)= 0.20286E-02
  rms(prec ) = 0.20675E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6337
  1.0686  1.9162  1.9162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1179.44118316
  -Hartree energ DENC   =     -1424.65510543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.99651166
  PAW double counting   =       746.34961511     -747.71077643
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.41768560
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.81770094 eV

  energy without entropy =      -14.81770094  energy(sigma->0) =      -14.81770094


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




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


    POTLOK:  cpu time    0.0888: real time    0.0888
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1891: real time    0.1891
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2794: real time    0.2794

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.3280841E-06  (-0.7685982E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1723661 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1179.44118316
  -Hartree energ DENC   =     -1424.65719051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.99668344
  PAW double counting   =       745.92747053     -747.28863497
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -92.41576886
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.81770061 eV

  energy without entropy =      -14.81770061  energy(sigma->0) =      -14.81770061


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7375       2 -58.7375
 
 
 
 E-fermi :  -3.9492     XC(G=0):  -2.1133     alpha+bet : -1.7556

 Fermi energy:        -3.9492181620

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.6365      2.00000
      2      -9.6853      2.00000
      3      -8.3793      2.00000
      4      -5.0178      2.00000
      5      -1.6743      0.00000
      6       1.0162      0.00000
      7       1.6932      0.00000
      8       2.0814      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.6785      2.00000
      2     -13.1478      2.00000
      3      -7.1603      2.00000
      4      -6.0150      2.00000
      5      -3.1632      0.00000
      6       0.5626      0.00000
      7       5.4138      0.00000
      8       6.1523      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.1897      2.00000
      2     -13.0335      2.00000
      3     -10.7637      2.00000
      4      -4.3340      2.00000
      5      -3.5646      0.00000
      6      -0.3161      0.00000
      7       8.2549      0.00000
      8       9.1139      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.8360      2.00000
      2      -9.9404      2.00000
      3      -8.7989      2.00000
      4      -7.5493      2.00000
      5       1.0217      0.00000
      6       2.3652      0.00000
      7       2.5584      0.00000
      8       3.3771      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.5785      2.00000
      2     -10.8788      2.00000
      3      -8.5320      2.00000
      4      -8.1629      2.00000
      5       2.3139      0.00000
      6       2.3479      0.00000
      7       3.5704      0.00000
      8       3.6938      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.1575      2.00000
      2     -14.1759      2.00000
      3      -6.5939      2.00000
      4      -5.1373      2.00000
      5      -0.1255      0.00000
      6       0.2769      0.00000
      7       4.6156      0.00000
      8       5.3149      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -18.0069      2.00000
      2     -14.0448      2.00000
      3      -9.1014      2.00000
      4      -5.2953      2.00000
      5      -0.4905      0.00000
      6       0.0372      0.00000
      7       6.7772      0.00000
      8       7.1024      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.1907      2.00000
      2     -13.9110      2.00000
      3      -7.5998      2.00000
      4      -7.1306      2.00000
      5      -0.2015      0.00000
      6       3.2806      0.00000
      7       6.4180      0.00000
      8       7.2510      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  -0.001   0.000   0.000
 13.635  18.133   0.002  -0.000   0.000  -0.001   0.000   0.001
  0.002   0.002  -4.382   0.000   0.001   8.570  -0.000   0.001
 -0.000  -0.000   0.000  -4.368  -0.000  -0.000   8.550   0.000
  0.000   0.000   0.001  -0.000  -4.377   0.001   0.000   8.565
 -0.001  -0.001   8.570  -0.000   0.001 -18.899   0.000  -0.007
  0.000   0.000  -0.000   8.550   0.000   0.000 -18.872  -0.000
  0.000   0.001   0.001   0.000   8.565  -0.007  -0.000 -18.898
 total augmentation occupancy for first ion, spin component:           1
  7.259  -3.138  -0.968  -0.000  -0.304  -0.144   0.000  -0.048
 -3.138   1.474   0.537   0.000   0.180   0.073   0.000   0.025
 -0.968   0.537   1.815   0.000  -0.297   0.148   0.000  -0.029
 -0.000   0.000   0.000   1.209   0.000   0.000   0.068   0.000
 -0.304   0.180  -0.297   0.000   1.500  -0.029   0.000   0.135
 -0.144   0.073   0.148   0.000  -0.029   0.015   0.000  -0.003
  0.000   0.000   0.000   0.068   0.000   0.000   0.004   0.000
 -0.048   0.025  -0.029   0.000   0.135  -0.003   0.000   0.014


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


    CHARGE:  cpu time    0.0177: real time    0.0177
    FORLOC:  cpu time    0.0027: real time    0.0027
    FORNL :  cpu time    0.0074: real time    0.0074
    STRESS:  cpu time    0.0880: real time    0.0880
    FORCOR:  cpu time    0.1108: real time    0.1108
    FORHAR:  cpu time    0.0236: real time    0.0236
    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)   -0.17130

 E6    (eV) :    -0.1174
 E8    (eV) :    -0.0539
 % E8        : 31.44
    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     2.87798     2.87798     2.87798
  Ewald    1430.17448  1439.83366 -1690.56702   -40.04319     0.00000     0.00000
  Hartree  1410.54011  1408.09582 -1393.98115    -9.52649     0.00000    -0.00000
  E(xc)     -29.07410   -29.25221   -30.28493    -0.07579     0.00000    -0.00000
  Local   -2927.84340 -2928.58982  2981.80529    45.72505     0.00000     0.00000
  n-local    -4.04993    -6.83858    -5.46313     1.24335    -0.00000    -0.00000
  augment    -0.68025    -0.72332    -0.62102     0.01083    -0.00000     0.00000
  Kinetic   109.31965   127.55182   136.19931    -3.85756     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.07462    -0.09966    -0.00044     0.00947    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -8.81008    12.85569    -0.03511    -6.51433     0.00000     0.00000
  in kB    -123.63121   180.40298    -0.49267   -91.41510     0.00000     0.00000
  external pressure =       18.76 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.225E+02 -.692E+02 -.540E-07   0.224E+02 0.695E+02 -.359E-20   0.161E+00 0.845E+00 -.646E-26   -.716E-04 0.505E-04 -.378E-12
   0.225E+02 0.692E+02 0.540E-07   -.224E+02 -.695E+02 0.393E-20   -.161E+00 -.845E+00 0.646E-26   0.716E-04 -.505E-04 -.383E-12
 -----------------------------------------------------------------------------------------------
   0.413E-12 0.211E-12 0.649E-11   0.000E+00 0.000E+00 0.345E-21   0.278E-16 0.111E-15 0.000E+00   -.486E-14 -.488E-14 -.761E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.58718     -0.85520     10.00000         0.051996      1.070524      0.000000
      3.27088      0.01779     10.00000        -0.051996     -1.070524     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.98900000 eV

  energy  without entropy=      -14.98899999  energy(sigma->0) =      -14.98899999
 
 d Force = 0.1205457E-01[-0.224E-03, 0.243E-01]  d Energy = 0.1248883E-01-0.434E-03
 d Force =-0.6660538E+00[-0.768E+00,-0.564E+00]  d Ewald  =-0.6638405E+00-0.221E-02


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


    POTLOK:  cpu time    0.0959: real time    0.0959


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




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


    WAVPRE:  cpu time    0.0179: real time    0.0179
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0027: real time    0.0027
     LOOP+:  cpu time    1.8124: real time    1.8124


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


    POTLOK:  cpu time    0.1002: real time    0.1002
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1747: real time    0.1747
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0221: real time    0.0221
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3015: real time    0.3015

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4955300E-02  (-0.7157951E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1718218 magnetization 

 Broyden mixing:
  rms(total) = 0.58357E-02    rms(broyden)= 0.58345E-02
  rms(prec ) = 0.60800E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.99272043
  -Hartree energ DENC   =     -1424.45005899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.98425248
  PAW double counting   =       745.79424889     -747.15540538
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =       -92.16697023
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82265624 eV

  energy without entropy =      -14.82265620  energy(sigma->0) =      -14.82265622


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1081: real time    0.1081
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2105: real time    0.2105
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0234: real time    0.0234
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3467: real time    0.3467

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.3619903E-05  (-0.5148579E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1717948 magnetization 

 Broyden mixing:
  rms(total) = 0.33819E-02    rms(broyden)= 0.33818E-02
  rms(prec ) = 0.35148E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1820
  2.1820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.99272043
  -Hartree energ DENC   =     -1424.39048813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.98141262
  PAW double counting   =       743.27926817     -744.63919223
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =       -92.22493004
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82265262 eV

  energy without entropy =      -14.82265258  energy(sigma->0) =      -14.82265260


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1122: real time    0.1122
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2538: real time    0.2538
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0255: real time    0.0255
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3967: real time    0.3967

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.1984550E-04  (-0.8968857E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1718796 magnetization 

 Broyden mixing:
  rms(total) = 0.62499E-03    rms(broyden)= 0.62487E-03
  rms(prec ) = 0.64986E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6036
  0.9236  2.2837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.99272043
  -Hartree energ DENC   =     -1424.31836794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97807628
  PAW double counting   =       740.15570731     -741.51407482
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =       -92.29525060
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82263278 eV

  energy without entropy =      -14.82263274  energy(sigma->0) =      -14.82263276


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1163: real time    0.1164
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2269: real time    0.2269
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3453: real time    0.3454

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1818717E-06  (-0.2883888E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1718796 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1178.99272043
  -Hartree energ DENC   =     -1424.31831035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.97820052
  PAW double counting   =       739.90053577     -741.25898045
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =       -92.29535544
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82263296 eV

  energy without entropy =      -14.82263292  energy(sigma->0) =      -14.82263294


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7424       2 -58.7424
 
 
 
 E-fermi :  -3.9471     XC(G=0):  -2.1203     alpha+bet : -1.7556

 Fermi energy:        -3.9470574176

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.6253      2.00000
      2      -9.6732      2.00000
      3      -8.3002      2.00000
      4      -5.1002      2.00000
      5      -1.6036      0.00000
      6       1.0368      0.00000
      7       1.7369      0.00000
      8       2.0051      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.6572      2.00000
      2     -13.0935      2.00000
      3      -7.2063      2.00000
      4      -6.0061      2.00000
      5      -3.1617      0.00000
      6       0.5656      0.00000
      7       5.4347      0.00000
      8       6.1937      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.1532      2.00000
      2     -12.9817      2.00000
      3     -10.8072      2.00000
      4      -4.3061      2.00000
      5      -3.5880      0.00000
      6      -0.3413      0.00000
      7       8.2698      0.00000
      8       9.1319      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.8215      2.00000
      2      -9.9658      2.00000
      3      -8.7808      2.00000
      4      -7.4670      2.00000
      5       1.0116      0.00000
      6       2.3821      0.00000
      7       2.5646      0.00000
      8       3.3008      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.5625      2.00000
      2     -10.9023      2.00000
      3      -8.5115      2.00000
      4      -8.0969      2.00000
      5       2.2824      0.00000
      6       2.3693      0.00000
      7       3.5994      0.00000
      8       3.6479      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.1391      2.00000
      2     -14.1329      2.00000
      3      -6.5887      2.00000
      4      -5.1802      2.00000
      5      -0.1191      0.00000
      6       0.3295      0.00000
      7       4.6353      0.00000
      8       5.3572      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9812      2.00000
      2     -13.9998      2.00000
      3      -9.1404      2.00000
      4      -5.2810      2.00000
      5      -0.4964      0.00000
      6       0.0508      0.00000
      7       6.8004      0.00000
      8       7.1326      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.1610      2.00000
      2     -13.9512      2.00000
      3      -7.5164      2.00000
      4      -7.0912      2.00000
      5      -0.2678      0.00000
      6       3.2590      0.00000
      7       6.4328      0.00000
      8       7.2909      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  -0.001   0.000   0.000
 13.635  18.133   0.002  -0.000   0.000  -0.001   0.000   0.001
  0.002   0.002  -4.382   0.000   0.001   8.571  -0.000   0.001
 -0.000  -0.000   0.000  -4.369   0.000  -0.000   8.551  -0.000
  0.000   0.000   0.001   0.000  -4.378   0.001  -0.000   8.566
 -0.001  -0.001   8.571  -0.000   0.001 -18.902   0.000  -0.007
  0.000   0.000  -0.000   8.551  -0.000   0.000 -18.876   0.000
  0.000   0.001   0.001  -0.000   8.566  -0.007   0.000 -18.901
 total augmentation occupancy for first ion, spin component:           1
  7.207  -3.110  -0.962   0.000  -0.297  -0.143   0.000  -0.047
 -3.110   1.460   0.533   0.000   0.175   0.072   0.000   0.024
 -0.962   0.533   1.812   0.000  -0.289   0.147   0.000  -0.028
  0.000   0.000   0.000   1.206   0.000   0.000   0.067   0.000
 -0.297   0.175  -0.289   0.000   1.492  -0.028   0.000   0.134
 -0.143   0.072   0.147   0.000  -0.028   0.015   0.000  -0.003
  0.000   0.000   0.000   0.067   0.000   0.000   0.004   0.000
 -0.047   0.024  -0.028   0.000   0.134  -0.003   0.000   0.014


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


    CHARGE:  cpu time    0.0242: real time    0.0242
    FORLOC:  cpu time    0.0040: real time    0.0040
    FORNL :  cpu time    0.0112: real time    0.0112
    STRESS:  cpu time    0.1309: real time    0.1309
    FORCOR:  cpu time    0.1172: real time    0.1172
    FORHAR:  cpu time    0.0277: real time    0.0277
    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)   -0.17092

 E6    (eV) :    -0.1172
 E8    (eV) :    -0.0537
 % E8        : 31.44
    FORVDW:  cpu time    0.0035: real time    0.0035

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     2.87798     2.87798     2.87798
  Ewald    1429.71871  1439.84096 -1690.56702   -38.55103     0.00000     0.00000
  Hartree  1410.33347  1407.99529 -1394.02581    -9.23381     0.00000    -0.00000
  E(xc)     -29.05245   -29.22956   -30.26405    -0.07090    -0.00000    -0.00000
  Local   -2927.29090 -2928.61129  2981.94897    44.13959     0.00000     0.00000
  n-local    -4.02789    -6.84993    -5.45168     1.25965    -0.00000    -0.00000
  augment    -0.67622    -0.71852    -0.61903     0.00927    -0.00000     0.00000
  Kinetic   109.17127   127.42453   136.06938    -4.09971     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.06503    -0.09113    -0.00044     0.00919     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.01106    12.63835    -0.03171    -6.53776     0.00000     0.00000
  in kB    -126.45154   177.35305    -0.44495   -91.74392     0.00000     0.00000
  external pressure =       16.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.221E+02 -.690E+02 -.508E-07   0.220E+02 0.690E+02 -.241E-20   0.181E+00 0.834E+00 0.000E+00   0.323E-02 0.227E-02 0.100E-11
   0.221E+02 0.690E+02 0.508E-07   -.220E+02 -.690E+02 0.290E-20   -.181E+00 -.834E+00 0.485E-26   -.323E-02 -.227E-02 0.101E-11
 -----------------------------------------------------------------------------------------------
   -.104E-12 -.253E-12 0.866E-12   0.000E+00 0.000E+00 0.493E-21   0.000E+00 0.000E+00 0.485E-26   0.991E-14 0.841E-14 0.202E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59020     -0.85293     10.00000         0.027151      0.829154      0.000000
      3.26787      0.01552     10.00000        -0.027151     -0.829154     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.99355397 eV

  energy  without entropy=      -14.99355394  energy(sigma->0) =      -14.99355395
 
 d Force = 0.4555078E-02[ 0.393E-02, 0.518E-02]  d Energy = 0.4553974E-02 0.110E-05
 d Force = 0.4484497E+00[ 0.446E+00, 0.451E+00]  d Ewald  = 0.4484627E+00-0.130E-04


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


    POTLOK:  cpu time    0.1316: real time    0.1316


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.004554  1 .order   -0.004555   -0.005178   -0.003932
  (g-gl).g =-0.108E+00      g.g   = 0.111E+00  gl.gl    = 0.505E+00
 g(Force)  = 0.111E+00   g(Stress)= 0.000E+00 ortho     =-0.332E-02
 gamma     =  -0.21304
 trial     =   0.04643
 opt step  =   0.18570  (harmonic =   0.19286) maximal distance =0.01204298
 next E    =   -14.999756   (d E  =  -0.01076)


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


    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    1.8685: real time    1.8686


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


    POTLOK:  cpu time    0.1010: real time    0.1010
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1575: real time    0.1575
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0187: real time    0.0187
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2811: real time    0.2811

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.7529113E-02  (-0.6464838E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1702127 magnetization 

 Broyden mixing:
  rms(total) = 0.17416E-01    rms(broyden)= 0.17412E-01
  rms(prec ) = 0.18166E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.67671032
  -Hartree energ DENC   =     -1423.70476887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.94157890
  PAW double counting   =       739.67862903     -741.03722272
  entropy T*S    EENTRO =        -0.00000722
  eigenvalues    EBANDS =       -91.56363791
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.83016189 eV

  energy without entropy =      -14.83015467  energy(sigma->0) =      -14.83015828


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.0917
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1983: real time    0.1983
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.3115: real time    0.3115

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1380421E-04  (-0.4751801E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1701698 magnetization 

 Broyden mixing:
  rms(total) = 0.10161E-01    rms(broyden)= 0.10160E-01
  rms(prec ) = 0.10555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2118
  2.2118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.67671032
  -Hartree energ DENC   =     -1423.52498435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.93309988
  PAW double counting   =       732.38394219     -733.73889037
  entropy T*S    EENTRO =        -0.00000616
  eigenvalues    EBANDS =       -91.73857619
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.83014808 eV

  energy without entropy =      -14.83014193  energy(sigma->0) =      -14.83014501


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.0912
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1850: real time    0.1850
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2978: real time    0.2977

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1568067E-03  (-0.7468601E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1704113 magnetization 

 Broyden mixing:
  rms(total) = 0.17519E-02    rms(broyden)= 0.17515E-02
  rms(prec ) = 0.18349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6353
  0.9990  2.2717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.67671032
  -Hartree energ DENC   =     -1423.31155168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92338569
  PAW double counting   =       723.19054907     -724.54105299
  entropy T*S    EENTRO =        -0.00000515
  eigenvalues    EBANDS =       -91.94658313
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82999128 eV

  energy without entropy =      -14.82998613  energy(sigma->0) =      -14.82998870


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.0898
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1716: real time    0.1716
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2833: real time    0.2833

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3176009E-05  (-0.2886424E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1704186 magnetization 

 Broyden mixing:
  rms(total) = 0.95376E-03    rms(broyden)= 0.95373E-03
  rms(prec ) = 0.10111E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7646
  1.0529  2.3831  1.8579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.67671032
  -Hartree energ DENC   =     -1423.31267194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92389436
  PAW double counting   =       722.53736958     -723.88817331
  entropy T*S    EENTRO =        -0.00000528
  eigenvalues    EBANDS =       -91.94567479
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82999445 eV

  energy without entropy =      -14.82998918  energy(sigma->0) =      -14.82999182


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.0895
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1958: real time    0.1958
       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    0.3068: real time    0.3068

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.4038401E-05  (-0.5055295E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1704045 magnetization 

 Broyden mixing:
  rms(total) = 0.14304E-03    rms(broyden)= 0.14304E-03
  rms(prec ) = 0.20962E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6075
  2.3403  1.8901  1.0999  1.0999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.67671032
  -Hartree energ DENC   =     -1423.30611490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92433224
  PAW double counting   =       721.87663802     -723.22783165
  entropy T*S    EENTRO =        -0.00000541
  eigenvalues    EBANDS =       -91.95228371
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82999849 eV

  energy without entropy =      -14.82999308  energy(sigma->0) =      -14.82999579


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.0884
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2002: real time    0.2002
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0314: real time    0.0314
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3241: real time    0.3241

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.2158850E-05  (-0.2287733E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1704039 magnetization 

 Broyden mixing:
  rms(total) = 0.10480E-03    rms(broyden)= 0.10480E-03
  rms(prec ) = 0.16696E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9424
  3.2419  2.5485  1.8056  1.1338  0.9823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.67671032
  -Hartree energ DENC   =     -1423.29765088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92422331
  PAW double counting   =       721.91307912     -723.26427973
  entropy T*S    EENTRO =        -0.00000541
  eigenvalues    EBANDS =       -91.96063396
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.83000065 eV

  energy without entropy =      -14.82999524  energy(sigma->0) =      -14.82999795


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.0931
    SETDIJ:  cpu time    0.0040: real time    0.0040
     EDDAV:  cpu time    0.1874: real time    0.1874
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0195: real time    0.0195
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3067: real time    0.3068

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.5617961E-05  (-0.8114091E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1704064 magnetization 

 Broyden mixing:
  rms(total) = 0.71686E-04    rms(broyden)= 0.71685E-04
  rms(prec ) = 0.94917E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7185
  2.7691  2.1008  0.9796  1.1360  1.6629  1.6629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.67671032
  -Hartree energ DENC   =     -1423.27087708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92391677
  PAW double counting   =       722.02020525     -723.37141949
  entropy T*S    EENTRO =        -0.00000543
  eigenvalues    EBANDS =       -91.98709321
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.83000627 eV

  energy without entropy =      -14.83000084  energy(sigma->0) =      -14.83000356


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.0980
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2381: real time    0.2381
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3379: real time    0.3379

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.4415039E-06  (-0.1030996E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1704064 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.67671032
  -Hartree energ DENC   =     -1423.26946611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92391436
  PAW double counting   =       721.95476209     -723.30597371
  entropy T*S    EENTRO =        -0.00000543
  eigenvalues    EBANDS =       -91.98850483
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.83000671 eV

  energy without entropy =      -14.83000128  energy(sigma->0) =      -14.83000400


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7613       2 -58.7613
 
 
 
 E-fermi :  -3.9477     XC(G=0):  -2.1280     alpha+bet : -1.7556

 Fermi energy:        -3.9477061246

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.5975      2.00000
      2      -9.6446      2.00000
      3      -8.0708      2.00000
      4      -5.3518      2.00000
      5      -1.3943      0.00000
      6       1.0291      0.00000
      7       1.7452      0.00000
      8       1.9847      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.5992      2.00000
      2     -12.9370      2.00000
      3      -7.3512      2.00000
      4      -5.9869      2.00000
      5      -3.1640      0.00000
      6       0.5692      0.00000
      7       5.4345      0.00000
      8       6.2014      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.0465      2.00000
      2     -12.8368      2.00000
      3     -10.9426      2.00000
      4      -4.2281      1.99993
      5      -3.6673      0.00007
      6      -0.4255      0.00000
      7       8.3003      0.00000
      8       9.1330      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7831      2.00000
      2     -10.0564      2.00000
      3      -8.7341      2.00000
      4      -7.2222      2.00000
      5       0.9733      0.00000
      6       2.3659      0.00000
      7       2.5216      0.00000
      8       3.2801      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.5199      2.00000
      2     -10.9851      2.00000
      3      -8.4575      2.00000
      4      -7.9050      2.00000
      5       2.1693      0.00000
      6       2.3915      0.00000
      7       3.5776      0.00000
      8       3.6420      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0906      2.00000
      2     -14.0108      2.00000
      3      -6.5809      2.00000
      4      -5.3144      2.00000
      5      -0.1056      0.00000
      6       0.4882      0.00000
      7       4.6275      0.00000
      8       5.3647      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9099      2.00000
      2     -13.8708      2.00000
      3      -9.2657      2.00000
      4      -5.2455      2.00000
      5      -0.5206      0.00000
      6       0.0874      0.00000
      7       6.8024      0.00000
      8       7.1401      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0741      2.00000
      2     -14.0840      2.00000
      3      -7.2731      2.00000
      4      -6.9779      2.00000
      5      -0.4733      0.00000
      6       3.1869      0.00000
      7       6.4190      0.00000
      8       7.2934      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  -0.003   0.000   0.000
 13.635  18.133   0.003  -0.000   0.000  -0.003   0.000   0.000
  0.002   0.003  -4.383  -0.000   0.000   8.574   0.000   0.002
 -0.000  -0.000  -0.000  -4.371  -0.000   0.000   8.556   0.000
  0.000   0.000   0.000  -0.000  -4.379   0.002   0.000   8.570
 -0.003  -0.003   8.574   0.000   0.002 -18.910  -0.000  -0.008
  0.000   0.000   0.000   8.556   0.000  -0.000 -18.887  -0.000
  0.000   0.000   0.002   0.000   8.570  -0.008  -0.000 -18.911
 total augmentation occupancy for first ion, spin component:           1
  7.059  -3.030  -0.939   0.000  -0.273  -0.140   0.000  -0.043
 -3.030   1.420   0.520   0.000   0.159   0.070   0.000   0.022
 -0.939   0.520   1.802   0.000  -0.267   0.145   0.000  -0.025
  0.000   0.000   0.000   1.197   0.000   0.000   0.066   0.000
 -0.273   0.159  -0.267   0.000   1.470  -0.024   0.000   0.131
 -0.140   0.070   0.145   0.000  -0.024   0.014   0.000  -0.002
  0.000   0.000   0.000   0.066   0.000   0.000   0.004   0.000
 -0.043   0.022  -0.025   0.000   0.131  -0.002   0.000   0.013


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


    CHARGE:  cpu time    0.0222: real time    0.0222
    FORLOC:  cpu time    0.0037: real time    0.0037
    FORNL :  cpu time    0.0103: real time    0.0103
    STRESS:  cpu time    0.1213: real time    0.1213
    FORCOR:  cpu time    0.1115: real time    0.1115
    FORHAR:  cpu time    0.0271: real time    0.0271
    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)   -0.16961

 E6    (eV) :    -0.1163
 E8    (eV) :    -0.0533
 % E8        : 31.43
    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     2.87798     2.87798     2.87798
  Ewald    1428.43704  1439.80663 -1690.56702   -34.13912    -0.00000    -0.00000
  Hartree  1409.70972  1407.68414 -1394.14832    -8.35652     0.00000    -0.00000
  E(xc)     -28.98924   -29.16399   -30.20378    -0.05692     0.00000     0.00000
  Local   -2925.67976 -2928.62309  2982.35411    39.41528     0.00000     0.00000
  n-local    -3.95504    -6.87526    -5.41143     1.30396    -0.00000    -0.00000
  augment    -0.66464    -0.70428    -0.61316     0.00495     0.00000     0.00000
  Kinetic   108.73226   127.04385   135.67642    -4.82142     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.03294    -0.06102    -0.00044     0.00714    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -9.56462    11.98495    -0.03564    -6.64264     0.00000     0.00000
  in kB    -134.21969   168.18395    -0.50012   -93.21576     0.00000     0.00000
  external pressure =       11.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.208E+02 -.682E+02 -.315E-07   0.206E+02 0.676E+02 0.392E-20   0.225E+00 0.778E+00 0.388E-25   0.980E-05 0.364E-04 -.574E-13
   0.208E+02 0.682E+02 0.315E-07   -.206E+02 -.676E+02 -.335E-20   -.225E+00 -.778E+00 0.258E-25   -.980E-05 -.364E-04 -.584E-13
 -----------------------------------------------------------------------------------------------
   -.178E-12 -.280E-12 0.407E-11   0.000E+00 0.000E+00 0.571E-21   -.278E-16 0.000E+00 0.646E-25   0.573E-15 -.338E-15 -.116E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59923     -0.84611     10.00000        -0.057722      0.096857      0.000000
      3.25884      0.00870     10.00000         0.057722     -0.096857      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.99961835 eV

  energy  without entropy=      -14.99961292  energy(sigma->0) =      -14.99961564
 
 d Force = 0.6036619E-02[ 0.278E-03, 0.118E-01]  d Energy = 0.6064379E-02-0.278E-04
 d Force = 0.1315664E+01[ 0.129E+01, 0.134E+01]  d Ewald  = 0.1316010E+01-0.347E-03


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


    POTLOK:  cpu time    0.1077: real time    0.1077


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




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


    WAVPRE:  cpu time    0.0207: real time    0.0207
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0032: real time    0.0032
     LOOP+:  cpu time    2.8856: real time    2.8856


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


    POTLOK:  cpu time    0.1084: real time    0.1084
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2066: real time    0.2066
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0240: real time    0.0240
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3439: real time    0.3439

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.2449286E-04  (-0.1947578E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1704072 magnetization 

 Broyden mixing:
  rms(total) = 0.11494E-02    rms(broyden)= 0.11485E-02
  rms(prec ) = 0.12091E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.69120390
  -Hartree energ DENC   =     -1423.25892881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92420554
  PAW double counting   =       721.97733625     -723.32856367
  entropy T*S    EENTRO =        -0.00000556
  eigenvalues    EBANDS =       -92.01383502
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.83003076 eV

  energy without entropy =      -14.83002520  energy(sigma->0) =      -14.83002798


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1106: real time    0.1107
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2430: real time    0.2430
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0237: real time    0.0237
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3824: real time    0.3824

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.6304660E-06  (-0.1967404E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1703949 magnetization 

 Broyden mixing:
  rms(total) = 0.64825E-03    rms(broyden)= 0.64818E-03
  rms(prec ) = 0.68368E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6840
  1.6840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.69120390
  -Hartree energ DENC   =     -1423.25821482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92416000
  PAW double counting   =       722.12832469     -723.47956448
  entropy T*S    EENTRO =        -0.00000554
  eigenvalues    EBANDS =       -92.01449049
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.83003013 eV

  energy without entropy =      -14.83002459  energy(sigma->0) =      -14.83002736


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1111: real time    0.1111
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2590: real time    0.2590
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3721: real time    0.3721

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.8217411E-06  (-0.2599287E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1703949 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.69120390
  -Hartree energ DENC   =     -1423.25715016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92411304
  PAW double counting   =       722.13322281     -723.48445783
  entropy T*S    EENTRO =        -0.00000551
  eigenvalues    EBANDS =       -92.01551216
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.83002931 eV

  energy without entropy =      -14.83002380  energy(sigma->0) =      -14.83002655


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7643       2 -58.7643
 
 
 
 E-fermi :  -3.9521     XC(G=0):  -2.1244     alpha+bet : -1.7556

 Fermi energy:        -3.9521411109

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.6010      2.00000
      2      -9.6477      2.00000
      3      -8.0816      2.00000
      4      -5.3463      2.00000
      5      -1.4051      0.00000
      6       1.0103      0.00000
      7       1.7114      0.00000
      8       2.0447      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.6024      2.00000
      2     -12.9474      2.00000
      3      -7.3445      2.00000
      4      -5.9891      2.00000
      5      -3.1719      0.00000
      6       0.5645      0.00000
      7       5.4174      0.00000
      8       6.1690      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.0503      2.00000
      2     -12.8466      2.00000
      3     -10.9393      2.00000
      4      -4.2323      1.99993
      5      -3.6720      0.00007
      6      -0.4263      0.00000
      7       8.2926      0.00000
      8       9.1187      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7867      2.00000
      2     -10.0570      2.00000
      3      -8.7380      2.00000
      4      -7.2321      2.00000
      5       0.9696      0.00000
      6       2.3480      0.00000
      7       2.5095      0.00000
      8       3.3401      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.5238      2.00000
      2     -10.9833      2.00000
      3      -8.4613      2.00000
      4      -7.9161      2.00000
      5       2.1664      0.00000
      6       2.3781      0.00000
      7       3.5463      0.00000
      8       3.6872      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0939      2.00000
      2     -14.0194      2.00000
      3      -6.5819      2.00000
      4      -5.3094      2.00000
      5      -0.1129      0.00000
      6       0.4780      0.00000
      7       4.6099      0.00000
      8       5.3316      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9135      2.00000
      2     -13.8790      2.00000
      3      -9.2633      2.00000
      4      -5.2467      2.00000
      5      -0.5273      0.00000
      6       0.0795      0.00000
      7       6.7837      0.00000
      8       7.1176      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0787      2.00000
      2     -14.0828      2.00000
      3      -7.2833      2.00000
      4      -6.9837      2.00000
      5      -0.4706      0.00000
      6       3.1841      0.00000
      7       6.4042      0.00000
      8       7.2611      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  -0.003  -0.000   0.000
 13.635  18.133   0.003   0.000   0.000  -0.003  -0.000   0.000
  0.002   0.003  -4.383  -0.000   0.000   8.574   0.000   0.002
  0.000   0.000  -0.000  -4.371   0.000   0.000   8.556  -0.000
  0.000   0.000   0.000   0.000  -4.379   0.002  -0.000   8.570
 -0.003  -0.003   8.574   0.000   0.002 -18.911  -0.000  -0.008
 -0.000  -0.000   0.000   8.556  -0.000  -0.000 -18.888   0.000
  0.000   0.000   0.002  -0.000   8.570  -0.008   0.000 -18.912
 total augmentation occupancy for first ion, spin component:           1
  7.061  -3.032  -0.938   0.000  -0.275  -0.140   0.000  -0.044
 -3.032   1.420   0.520   0.000   0.161   0.070   0.000   0.022
 -0.938   0.520   1.801   0.000  -0.268   0.145   0.000  -0.025
  0.000   0.000   0.000   1.197   0.000   0.000   0.066   0.000
 -0.275   0.161  -0.268   0.000   1.471  -0.025   0.000   0.131
 -0.140   0.070   0.145   0.000  -0.025   0.014  -0.000  -0.002
  0.000   0.000   0.000   0.066   0.000  -0.000   0.004   0.000
 -0.044   0.022  -0.025   0.000   0.131  -0.002   0.000   0.013


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


    CHARGE:  cpu time    0.0334: real time    0.0334
    FORLOC:  cpu time    0.0065: real time    0.0065
    FORNL :  cpu time    0.0183: real time    0.0183
    STRESS:  cpu time    0.1225: real time    0.1225
    FORCOR:  cpu time    0.1073: real time    0.1072
    FORHAR:  cpu time    0.0337: real time    0.0337
    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)   -0.16966

 E6    (eV) :    -0.1163
 E8    (eV) :    -0.0533
 % E8        : 31.43
    FORVDW:  cpu time    0.0027: real time    0.0027

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     2.87798     2.87798     2.87798
  Ewald    1428.59365  1439.66451 -1690.56702   -34.28969    -0.00000    -0.00000
  Hartree  1409.72913  1407.67037 -1394.14540    -8.39158     0.00000    -0.00000
  E(xc)     -28.98925   -29.16444   -30.20401    -0.05751     0.00000     0.00000
  Local   -2925.82419 -2928.49648  2982.34827    39.59198    -0.00000    -0.00000
  n-local    -3.95703    -6.86985    -5.40941     1.30302    -0.00000     0.00000
  augment    -0.66482    -0.70405    -0.61314     0.00499     0.00000     0.00000
  Kinetic   108.73384   127.04725   135.67884    -4.79245    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.03404    -0.06207    -0.00044     0.00727    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -9.53471    11.96321    -0.03432    -6.62397     0.00000     0.00000
  in kB    -133.79994   167.87892    -0.48158   -92.95365     0.00000     0.00000
  external pressure =       11.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.209E+02 -.681E+02 -.318E-07   0.207E+02 0.675E+02 0.120E-19   0.229E+00 0.768E+00 -.258E-25   0.101E-02 -.511E-03 0.245E-11
   0.209E+02 0.681E+02 0.318E-07   -.207E+02 -.675E+02 -.128E-19   -.229E+00 -.768E+00 0.258E-25   -.101E-02 0.511E-03 0.242E-11
 -----------------------------------------------------------------------------------------------
   0.124E-12 -.378E-13 -.595E-11   0.000E+00 0.000E+00 -.807E-21   0.000E+00 -.111E-15 0.000E+00   -.185E-13 -.175E-13 0.487E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59865     -0.84604     10.00000        -0.039272      0.072961      0.000000
      3.25941      0.00863     10.00000         0.039272     -0.072961      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.99968880 eV

  energy  without entropy=      -14.99968329  energy(sigma->0) =      -14.99968605
 
 d Force = 0.6750235E-04[ 0.552E-04, 0.798E-04]  d Energy = 0.7045237E-04-0.295E-05
 d Force =-0.1449364E-01[-0.146E-01,-0.144E-01]  d Ewald  =-0.1449358E-01-0.603E-07


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


    POTLOK:  cpu time    0.0930: real time    0.0930


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000070  1 .order   -0.000068   -0.000080   -0.000055
  (g-gl).g =-0.849E-02      g.g   = 0.123E-02  gl.gl    = 0.111E+00
 g(Force)  = 0.123E-02   g(Stress)= 0.000E+00 ortho     = 0.200E-02
 gamma     =  -0.07658
 trial     =   0.07428
 opt step  =   0.24158  (harmonic =   0.24158) maximal distance =0.00187253
 next E    =   -14.999748   (d E  =  -0.00013)


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


    WAVPRE:  cpu time    0.0161: real time    0.0161
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0022: real time    0.0022
     LOOP+:  cpu time    1.5396: real time    1.5397


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


    POTLOK:  cpu time    0.0883: real time    0.0883
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1484: real time    0.1484
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0173: real time    0.0173
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2576: real time    0.2576

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.3678057E-04  (-0.9875981E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1703903 magnetization 

 Broyden mixing:
  rms(total) = 0.26092E-02    rms(broyden)= 0.26073E-02
  rms(prec ) = 0.27426E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.72456282
  -Hartree energ DENC   =     -1423.27563875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92509545
  PAW double counting   =       722.12034448     -723.47157887
  entropy T*S    EENTRO =        -0.00000578
  eigenvalues    EBANDS =       -92.03132930
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82999335 eV

  energy without entropy =      -14.82998757  energy(sigma->0) =      -14.82999046


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0894: real time    0.0894
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1843: real time    0.1843
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0205: real time    0.0205
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.2993: real time    0.2993

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.4411410E-05  (-0.9258419E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1703647 magnetization 

 Broyden mixing:
  rms(total) = 0.14608E-02    rms(broyden)= 0.14606E-02
  rms(prec ) = 0.15395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7219
  1.7219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.72456282
  -Hartree energ DENC   =     -1423.27478008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92500991
  PAW double counting   =       722.44846685     -723.79974145
  entropy T*S    EENTRO =        -0.00000574
  eigenvalues    EBANDS =       -92.03205785
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82998894 eV

  energy without entropy =      -14.82998320  energy(sigma->0) =      -14.82998607


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0894: real time    0.0894
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1941: real time    0.1941
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0188: real time    0.0188
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.3061: real time    0.3061

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.4830308E-05  (-0.1356282E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1703631 magnetization 

 Broyden mixing:
  rms(total) = 0.30586E-03    rms(broyden)= 0.30583E-03
  rms(prec ) = 0.31377E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5811
  1.0866  2.0757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.72456282
  -Hartree energ DENC   =     -1423.27307913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92490116
  PAW double counting   =       722.45984575     -723.81111409
  entropy T*S    EENTRO =        -0.00000568
  eigenvalues    EBANDS =       -92.03365154
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82998411 eV

  energy without entropy =      -14.82997843  energy(sigma->0) =      -14.82998127


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.0895
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1716: real time    0.1716
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2627: real time    0.2627

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2064180E-06  (-0.1822917E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1703631 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.72456282
  -Hartree energ DENC   =     -1423.27272029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92489538
  PAW double counting   =       722.42786990     -723.77913764
  entropy T*S    EENTRO =        -0.00000568
  eigenvalues    EBANDS =       -92.03400540
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82998432 eV

  energy without entropy =      -14.82997864  energy(sigma->0) =      -14.82998148


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7657       2 -58.7657
 
 
 
 E-fermi :  -3.9569     XC(G=0):  -2.1187     alpha+bet : -1.7556

 Fermi energy:        -3.9568688763

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.6036      2.00000
      2      -9.6498      2.00000
      3      -8.1006      2.00000
      4      -5.3285      2.00000
      5      -1.4239      0.00000
      6       1.0095      0.00000
      7       1.7079      0.00000
      8       2.0685      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.6043      2.00000
      2     -12.9650      2.00000
      3      -7.3245      2.00000
      4      -5.9888      2.00000
      5      -3.1841      0.00000
      6       0.5593      0.00000
      7       5.4164      0.00000
      8       6.1649      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.0535      2.00000
      2     -12.8631      2.00000
      3     -10.9266      2.00000
      4      -4.2365      1.99992
      5      -3.6773      0.00008
      6      -0.4227      0.00000
      7       8.2853      0.00000
      8       9.1183      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7894      2.00000
      2     -10.0530      2.00000
      3      -8.7414      2.00000
      4      -7.2488      2.00000
      5       0.9673      0.00000
      6       2.3480      0.00000
      7       2.5114      0.00000
      8       3.3639      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.5271      2.00000
      2     -10.9743      2.00000
      3      -8.4647      2.00000
      4      -7.9356      2.00000
      5       2.1686      0.00000
      6       2.3753      0.00000
      7       3.5443      0.00000
      8       3.7032      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0962      2.00000
      2     -14.0330      2.00000
      3      -6.5790      2.00000
      4      -5.2930      2.00000
      5      -0.1239      0.00000
      6       0.4602      0.00000
      7       4.6093      0.00000
      8       5.3280      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9165      2.00000
      2     -13.8917      2.00000
      3      -9.2526      2.00000
      4      -5.2443      2.00000
      5      -0.5371      0.00000
      6       0.0671      0.00000
      7       6.7818      0.00000
      8       7.1173      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0838      2.00000
      2     -14.0748      2.00000
      3      -7.3006      2.00000
      4      -6.9914      2.00000
      5      -0.4593      0.00000
      6       3.1829      0.00000
      7       6.4051      0.00000
      8       7.2576      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  -0.003   0.000   0.000
 13.636  18.133   0.003  -0.000   0.000  -0.003   0.000   0.000
  0.002   0.003  -4.383  -0.000   0.000   8.574   0.000   0.002
 -0.000  -0.000  -0.000  -4.371  -0.000   0.000   8.556   0.000
  0.000   0.000   0.000  -0.000  -4.379   0.002   0.000   8.571
 -0.003  -0.003   8.574   0.000   0.002 -18.911  -0.000  -0.008
  0.000   0.000   0.000   8.556   0.000  -0.000 -18.888  -0.000
  0.000   0.000   0.002   0.000   8.571  -0.008  -0.000 -18.912
 total augmentation occupancy for first ion, spin component:           1
  7.064  -3.033  -0.935   0.000  -0.280  -0.139   0.000  -0.045
 -3.033   1.421   0.518   0.000   0.164   0.070   0.000   0.023
 -0.935   0.518   1.798   0.000  -0.270   0.145   0.000  -0.025
  0.000   0.000   0.000   1.197   0.000   0.000   0.066   0.000
 -0.280   0.164  -0.270   0.000   1.474  -0.025  -0.000   0.132
 -0.139   0.070   0.145   0.000  -0.025   0.014   0.000  -0.003
  0.000   0.000   0.000   0.066  -0.000   0.000   0.004   0.000
 -0.045   0.023  -0.025   0.000   0.132  -0.003   0.000   0.013


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


    CHARGE:  cpu time    0.0173: real time    0.0173
    FORLOC:  cpu time    0.0027: real time    0.0027
    FORNL :  cpu time    0.0074: real time    0.0074
    STRESS:  cpu time    0.0882: real time    0.0882
    FORCOR:  cpu time    0.0922: real time    0.0922
    FORHAR:  cpu time    0.0231: real time    0.0231
    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)   -0.16977

 E6    (eV) :    -0.1164
 E8    (eV) :    -0.0534
 % E8        : 31.43
    FORVDW:  cpu time    0.0028: real time    0.0028

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     2.87798     2.87798     2.87798
  Ewald    1428.94761  1439.34391 -1690.56702   -34.62765     0.00000     0.00000
  Hartree  1409.76953  1407.63717 -1394.13571    -8.46986     0.00000    -0.00000
  E(xc)     -28.98954   -29.16580   -30.20477    -0.05882     0.00000     0.00000
  Local   -2926.14333 -2928.21110  2982.33114    39.98799    -0.00000    -0.00000
  n-local    -3.96171    -6.85743    -5.40456     1.30101    -0.00000    -0.00000
  augment    -0.66519    -0.70356    -0.61309     0.00509     0.00000    -0.00000
  Kinetic   108.73942   127.05332   135.68249    -4.72745    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.03650    -0.06441    -0.00044     0.00754     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -9.46171    11.91009    -0.03398    -6.58214     0.00000     0.00000
  in kB    -132.77555   167.13344    -0.47690   -92.36667     0.00000     0.00000
  external pressure =       11.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.213E+02 -.680E+02 -.327E-07   0.211E+02 0.673E+02 -.551E-20   0.238E+00 0.746E+00 0.000E+00   -.930E-03 0.603E-03 -.287E-12
   0.213E+02 0.680E+02 0.327E-07   -.211E+02 -.673E+02 0.571E-20   -.238E+00 -.746E+00 -.323E-26   0.930E-03 -.603E-03 -.287E-12
 -----------------------------------------------------------------------------------------------
   0.254E-12 -.173E-13 0.207E-11   0.000E+00 0.000E+00 0.194E-21   0.278E-16 -.111E-15 -.323E-26   -.170E-14 -.118E-14 -.574E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59735     -0.84589     10.00000         0.003258      0.018309     -0.000000
      3.26071      0.00847     10.00000        -0.003258     -0.018309      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.99975083 eV

  energy  without entropy=      -14.99974515  energy(sigma->0) =      -14.99974799
 
 d Force = 0.6081259E-04[-0.279E-05, 0.124E-03]  d Energy = 0.6202879E-04-0.122E-05
 d Force =-0.3335961E-01[-0.339E-01,-0.329E-01]  d Ewald  =-0.3335892E-01-0.692E-06


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


    POTLOK:  cpu time    0.0888: real time    0.0888


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




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


    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    1.4709: real time    1.4709


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


    POTLOK:  cpu time    0.1118: real time    0.1119
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1677: real time    0.1677
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0203: real time    0.0203
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3038: real time    0.3038

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1955154E-04  (-0.8512416E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1703428 magnetization 

 Broyden mixing:
  rms(total) = 0.20277E-03    rms(broyden)= 0.20273E-03
  rms(prec ) = 0.21083E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.70892252
  -Hartree energ DENC   =     -1423.26534618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92447402
  PAW double counting   =       722.38723887     -723.73851114
  entropy T*S    EENTRO =        -0.00000603
  eigenvalues    EBANDS =       -92.02533232
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.83000366 eV

  energy without entropy =      -14.82999763  energy(sigma->0) =      -14.83000065


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1030: real time    0.1030
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2121: real time    0.2121
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3170: real time    0.3170

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.6178743E-07  (-0.6919143E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1703428 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.70892252
  -Hartree energ DENC   =     -1423.26300096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92436923
  PAW double counting   =       722.29812309     -723.64935218
  entropy T*S    EENTRO =        -0.00000601
  eigenvalues    EBANDS =       -92.02761588
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.83000360 eV

  energy without entropy =      -14.82999758  energy(sigma->0) =      -14.83000059


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7653       2 -58.7653
 
 
 
 E-fermi :  -3.9567     XC(G=0):  -2.1170     alpha+bet : -1.7556

 Fermi energy:        -3.9566893248

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.6029      2.00000
      2      -9.6492      2.00000
      3      -8.0976      2.00000
      4      -5.3311      2.00000
      5      -1.4212      0.00000
      6       1.0092      0.00000
      7       1.7072      0.00000
      8       2.0752      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.6032      2.00000
      2     -12.9628      2.00000
      3      -7.3257      2.00000
      4      -5.9883      2.00000
      5      -3.1841      0.00000
      6       0.5595      0.00000
      7       5.4163      0.00000
      8       6.1643      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.0517      2.00000
      2     -12.8611      2.00000
      3     -10.9278      2.00000
      4      -4.2353      1.99992
      5      -3.6781      0.00008
      6      -0.4235      0.00000
      7       8.2857      0.00000
      8       9.1183      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7886      2.00000
      2     -10.0538      2.00000
      3      -8.7407      2.00000
      4      -7.2455      2.00000
      5       0.9671      0.00000
      6       2.3477      0.00000
      7       2.5109      0.00000
      8       3.3705      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.5262      2.00000
      2     -10.9749      2.00000
      3      -8.4639      2.00000
      4      -7.9330      2.00000
      5       2.1674      0.00000
      6       2.3756      0.00000
      7       3.5432      0.00000
      8       3.7081      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0952      2.00000
      2     -14.0312      2.00000
      3      -6.5786      2.00000
      4      -5.2942      2.00000
      5      -0.1236      0.00000
      6       0.4624      0.00000
      7       4.6091      0.00000
      8       5.3273      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9152      2.00000
      2     -13.8899      2.00000
      3      -9.2538      2.00000
      4      -5.2436      2.00000
      5      -0.5373      0.00000
      6       0.0677      0.00000
      7       6.7816      0.00000
      8       7.1170      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0823      2.00000
      2     -14.0761      2.00000
      3      -7.2974      2.00000
      4      -6.9898      2.00000
      5      -0.4616      0.00000
      6       3.1823      0.00000
      7       6.4049      0.00000
      8       7.2569      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  -0.003  -0.000   0.000
 13.636  18.133   0.003   0.000   0.000  -0.003  -0.000   0.000
  0.002   0.003  -4.383   0.000   0.000   8.574  -0.000   0.002
  0.000   0.000   0.000  -4.371  -0.000  -0.000   8.556   0.000
  0.000   0.000   0.000  -0.000  -4.379   0.002   0.000   8.571
 -0.003  -0.003   8.574  -0.000   0.002 -18.911   0.000  -0.008
 -0.000  -0.000  -0.000   8.556   0.000   0.000 -18.888  -0.000
  0.000   0.000   0.002   0.000   8.571  -0.008  -0.000 -18.912
 total augmentation occupancy for first ion, spin component:           1
  7.062  -3.032  -0.934   0.000  -0.280  -0.139   0.000  -0.045
 -3.032   1.420   0.518   0.000   0.164   0.070   0.000   0.023
 -0.934   0.518   1.798  -0.000  -0.269   0.145   0.000  -0.025
  0.000   0.000  -0.000   1.197   0.000   0.000   0.066   0.000
 -0.280   0.164  -0.269   0.000   1.474  -0.025  -0.000   0.132
 -0.139   0.070   0.145   0.000  -0.025   0.014   0.000  -0.002
  0.000   0.000   0.000   0.066  -0.000   0.000   0.004   0.000
 -0.045   0.023  -0.025   0.000   0.132  -0.002   0.000   0.013


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


    CHARGE:  cpu time    0.0221: real time    0.0221
    FORLOC:  cpu time    0.0038: real time    0.0038
    FORNL :  cpu time    0.0103: real time    0.0103
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.1135: real time    0.1135
    FORHAR:  cpu time    0.0275: real time    0.0275
    MIXING:  cpu time    0.0032: real time    0.0032
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.16975

 E6    (eV) :    -0.1164
 E8    (eV) :    -0.0533
 % E8        : 31.43
    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     2.87798     2.87798     2.87798
  Ewald    1428.93586  1439.34002 -1690.56702   -34.57730    -0.00000    -0.00000
  Hartree  1409.76036  1407.63102 -1394.13552    -8.45968     0.00000    -0.00000
  E(xc)     -28.98892   -29.16512   -30.20419    -0.05864     0.00000    -0.00000
  Local   -2926.12501 -2928.20575  2982.33324    39.93373    -0.00000    -0.00000
  n-local    -3.96058    -6.85742    -5.40365     1.30152    -0.00000    -0.00000
  augment    -0.66505    -0.70336    -0.61302     0.00503    -0.00000     0.00000
  Kinetic   108.73326   127.04856   135.67607    -4.73593     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.03610    -0.06403    -0.00044     0.00751    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.46820    11.90190    -0.03655    -6.58376     0.00000     0.00000
  in kB    -132.86660   167.01854    -0.51292   -92.38949     0.00000     0.00000
  external pressure =       11.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.212E+02 -.679E+02 -.324E-07   0.211E+02 0.673E+02 0.165E-19   0.238E+00 0.745E+00 0.404E-27   -.990E-03 -.872E-03 0.248E-11
   0.212E+02 0.679E+02 0.324E-07   -.211E+02 -.673E+02 -.168E-19   -.238E+00 -.745E+00 0.323E-26   0.990E-03 0.872E-03 0.248E-11
 -----------------------------------------------------------------------------------------------
   0.126E-12 0.426E-13 -.574E-11   0.000E+00 0.000E+00 -.316E-21   0.278E-16 0.111E-15 0.364E-26   0.401E-14 -.275E-14 0.497E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59745     -0.84580     10.00000         0.002148      0.009312     -0.000000
      3.26061      0.00839     10.00000        -0.002148     -0.009312      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.99975367 eV

  energy  without entropy=      -14.99974766  energy(sigma->0) =      -14.99975067
 
 d Force = 0.2892012E-05[ 0.201E-05, 0.377E-05]  d Energy = 0.2842629E-05 0.494E-07
 d Force = 0.1564030E-01[ 0.156E-01, 0.156E-01]  d Ewald  = 0.1564030E-01-0.557E-09


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


    POTLOK:  cpu time    0.1090: real time    0.1090


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000003  1 .order   -0.000003   -0.000004   -0.000002
  (g-gl).g =-0.120E-03      g.g   = 0.334E-04  gl.gl    = 0.123E-02
 g(Force)  = 0.334E-04   g(Stress)= 0.000E+00 ortho     =-0.167E-04
 gamma     =  -0.09750
 trial     =   0.10774
 opt step  =   0.23130  (harmonic =   0.23130) maximal distance =0.00021115
 next E    =   -14.999755   (d E  =  -0.00000)


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


    WAVPRE:  cpu time    0.0205: real time    0.0205
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0032: real time    0.0032
     LOOP+:  cpu time    1.0639: real time    1.0639


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1094
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1973: real time    0.1973
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0230: real time    0.0230
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3345: real time    0.3345

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1984161E-04  (-0.1099448E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1703207 magnetization 

 Broyden mixing:
  rms(total) = 0.24262E-03    rms(broyden)= 0.24257E-03
  rms(prec ) = 0.25106E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.69099304
  -Hartree energ DENC   =     -1423.25163638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92374027
  PAW double counting   =       722.18230272     -723.53347560
  entropy T*S    EENTRO =        -0.00000642
  eigenvalues    EBANDS =       -92.02049772
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.83002350 eV

  energy without entropy =      -14.83001709  energy(sigma->0) =      -14.83002029


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1105: real time    0.1105
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2224: real time    0.2224
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3349: real time    0.3349

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.8551478E-07  (-0.7856478E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1703207 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.87798108
  Ewald energy   TEWEN  =      1177.69099304
  -Hartree energ DENC   =     -1423.24913733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.92363019
  PAW double counting   =       722.07403806     -723.42516603
  entropy T*S    EENTRO =        -0.00000640
  eigenvalues    EBANDS =       -92.02293155
  atomic energy  EATOM  =       294.30057552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.83002342 eV

  energy without entropy =      -14.83001702  energy(sigma->0) =      -14.83002022


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.7655       2 -58.7655
 
 
 
 E-fermi :  -3.9567     XC(G=0):  -2.1165     alpha+bet : -1.7556

 Fermi energy:        -3.9566868193

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -21.6024      2.00000
      2      -9.6488      2.00000
      3      -8.0945      2.00000
      4      -5.3344      2.00000
      5      -1.4184      0.00000
      6       1.0098      0.00000
      7       1.7083      0.00000
      8       2.0759      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -18.6023      2.00000
      2     -12.9607      2.00000
      3      -7.3275      2.00000
      4      -5.9879      2.00000
      5      -3.1842      0.00000
      6       0.5596      0.00000
      7       5.4169      0.00000
      8       6.1654      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.0501      2.00000
      2     -12.8592      2.00000
      3     -10.9295      2.00000
      4      -4.2341      1.99991
      5      -3.6792      0.00009
      6      -0.4246      0.00000
      7       8.2861      0.00000
      8       9.1188      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -20.7880      2.00000
      2     -10.0550      2.00000
      3      -8.7400      2.00000
      4      -7.2421      2.00000
      5       0.9666      0.00000
      6       2.3481      0.00000
      7       2.5107      0.00000
      8       3.3712      0.00000

 k-point     5 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -20.5255      2.00000
      2     -10.9760      2.00000
      3      -8.4631      2.00000
      4      -7.9304      2.00000
      5       2.1660      0.00000
      6       2.3763      0.00000
      7       3.5438      0.00000
      8       3.7089      0.00000

 k-point     6 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0945      2.00000
      2     -14.0296      2.00000
      3      -6.5784      2.00000
      4      -5.2958      2.00000
      5      -0.1234      0.00000
      6       0.4645      0.00000
      7       4.6096      0.00000
      8       5.3284      0.00000

 k-point     7 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -17.9141      2.00000
      2     -13.8881      2.00000
      3      -9.2554      2.00000
      4      -5.2430      2.00000
      5      -0.5377      0.00000
      6       0.0682      0.00000
      7       6.7823      0.00000
      8       7.1179      0.00000

 k-point     8 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -19.0811      2.00000
      2     -14.0779      2.00000
      3      -7.2941      2.00000
      4      -6.9882      2.00000
      5      -0.4643      0.00000
      6       3.1813      0.00000
      7       6.4052      0.00000
      8       7.2579      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  -0.003   0.000   0.000
 13.636  18.133   0.003  -0.000   0.000  -0.003   0.000   0.000
  0.002   0.003  -4.383   0.000   0.000   8.574  -0.000   0.002
 -0.000  -0.000   0.000  -4.371  -0.000  -0.000   8.556   0.000
  0.000   0.000   0.000  -0.000  -4.379   0.002   0.000   8.571
 -0.003  -0.003   8.574  -0.000   0.002 -18.911   0.000  -0.008
  0.000   0.000  -0.000   8.556   0.000   0.000 -18.888  -0.000
  0.000   0.000   0.002   0.000   8.571  -0.008  -0.000 -18.912
 total augmentation occupancy for first ion, spin component:           1
  7.060  -3.031  -0.933   0.000  -0.280  -0.139   0.000  -0.045
 -3.031   1.420   0.517   0.000   0.164   0.070   0.000   0.023
 -0.933   0.517   1.798   0.000  -0.269   0.145   0.000  -0.025
  0.000   0.000   0.000   1.196   0.000   0.000   0.066   0.000
 -0.280   0.164  -0.269   0.000   1.474  -0.025   0.000   0.132
 -0.139   0.070   0.145   0.000  -0.025   0.014  -0.000  -0.002
  0.000   0.000   0.000   0.066   0.000  -0.000   0.004   0.000
 -0.045   0.023  -0.025   0.000   0.132  -0.002   0.000   0.013


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


    CHARGE:  cpu time    0.0238: real time    0.0238
    FORLOC:  cpu time    0.0041: real time    0.0041
    FORNL :  cpu time    0.0112: real time    0.0112
    STRESS:  cpu time    0.1288: real time    0.1288
    FORCOR:  cpu time    0.1213: real time    0.1213
    FORHAR:  cpu time    0.0365: real time    0.0365
    MIXING:  cpu time    0.0059: real time    0.0060
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.16973

 E6    (eV) :    -0.1164
 E8    (eV) :    -0.0533
 % E8        : 31.43
    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     2.87798     2.87798     2.87798
  Ewald    1428.92239  1439.33556 -1690.56702   -34.51958     0.00000     0.00000
  Hartree  1409.75197  1407.62616 -1394.13701    -8.44822     0.00000    -0.00000
  E(xc)     -28.98805   -29.16422   -30.20336    -0.05846    -0.00000    -0.00000
  Local   -2926.10616 -2928.20224  2982.33847    39.87199     0.00000     0.00000
  n-local    -3.95954    -6.85756    -5.40297     1.30209    -0.00000    -0.00000
  augment    -0.66489    -0.70315    -0.61293     0.00498     0.00000     0.00000
  Kinetic   108.72725   127.04328   135.67051    -4.74532    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.03565    -0.06359    -0.00044     0.00747    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -9.47469    11.89223    -0.03676    -6.58505     0.00000     0.00000
  in kB    -132.95770   166.88280    -0.51584   -92.40759     0.00000     0.00000
  external pressure =       11.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      114.17
      direct lattice vectors                 reciprocal lattice vectors
     1.743725000 -1.475660840  0.000000000     0.111803962 -0.545548553  0.000000000
     3.114337500  0.638248000  0.000000000     0.258496273  0.305453937  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     2.284327426  3.179065676 20.000000000     0.556887196  0.400153009  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.212E+02 -.679E+02 -.321E-07   0.210E+02 0.672E+02 -.510E-20   0.239E+00 0.744E+00 0.000E+00   -.115E-02 -.850E-03 -.172E-11
   0.212E+02 0.679E+02 0.321E-07   -.210E+02 -.672E+02 0.506E-20   -.239E+00 -.744E+00 0.000E+00   0.115E-02 0.850E-03 -.167E-11
 -----------------------------------------------------------------------------------------------
   -.460E-13 -.693E-13 0.524E-11   0.000E+00 0.000E+00 -.384E-22   0.000E+00 -.111E-15 0.000E+00   0.203E-13 0.225E-13 -.339E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59757     -0.84570     10.00000         0.001288     -0.001551      0.000000
      3.26050      0.00829     10.00000        -0.001288      0.001551     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.99975459 eV

  energy  without entropy=      -14.99974819  energy(sigma->0) =      -14.99975139
 
 d Force = 0.1148239E-05[-0.133E-07, 0.231E-05]  d Energy = 0.9159316E-06 0.232E-06
 d Force = 0.1792948E-01[ 0.179E-01, 0.179E-01]  d Ewald  = 0.1792948E-01-0.840E-09


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


    POTLOK:  cpu time    0.1104: real time    0.1104


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.1169: real time    1.1170
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    64061. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2095. kBytes
   fftplans  :      11199. kBytes
   grid      :      18781. kBytes
   one-center:          6. kBytes
   wavefun   :       1980. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       70.643
                            User time (sec):       68.325
                          System time (sec):        2.318
                         Elapsed time (sec):       71.010
  
                   Maximum memory used (kb):      178188.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       931300
                          Major page faults:            0
                 Voluntary context switches:          582
