 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.24  11:49:33
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 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   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    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   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      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=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  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  0.075  0.075  0.075-   5 1.10  10 1.48  11 1.48  12 1.48
   2  0.425  0.925  0.575-   6 1.10   9 1.48  11 1.48  12 1.48
   3  0.925  0.575  0.425-   7 1.10   9 1.48  10 1.48  12 1.48
   4  0.575  0.425  0.925-   8 1.10   9 1.48  10 1.48  11 1.48
   5  0.918  0.918  0.918-   1 1.10
   6  0.582  0.082  0.418-   2 1.10
   7  0.082  0.418  0.582-   3 1.10
   8  0.418  0.582  0.082-   4 1.10
   9  0.612  0.612  0.612-   2 1.48   3 1.48   4 1.48
  10  0.888  0.388  0.112-   1 1.48   3 1.48   4 1.48
  11  0.388  0.112  0.888-   1 1.48   2 1.48   4 1.48
  12  0.112  0.888  0.388-   1 1.48   2 1.48   3 1.48
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0272212029
  
  Lattice vectors:
  
 A1 = (   4.0272212029,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0272212029,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0272212029)


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 cubic supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  3 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_3 .
 The point group associated with its full space group is T   .


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 cubic supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  3 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_3 .
 The point group associated with its full space group is T   .


 Subroutine INISYM returns: Found 12 space group operations
 (whereof  3 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4     1.000000   180.000000     0.000000     0.000000     1.000000     0.500000     0.000000     0.500000
    5     1.000000   120.000000    -0.577350     0.577350     0.577350     0.500000     0.000000     0.500000
    6     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.500000     0.000000     0.500000
    7     1.000000   120.000000     0.577350    -0.577350     0.577350     0.500000     0.500000     0.000000
    8     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.500000     0.500000     0.000000
    9     1.000000   180.000000     1.000000     0.000000     0.000000     0.500000     0.500000     0.000000
   10     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.500000     0.500000
   11     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.500000     0.500000
   12     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.500000     0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     11 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      6.000000
  0.500000  0.000000  0.000000      3.000000
  0.250000  0.250000  0.000000     12.000000
  0.500000  0.250000  0.000000      6.000000
  0.250000  0.500000  0.000000      6.000000
  0.500000  0.500000  0.000000      3.000000
  0.250000  0.250000  0.250000      8.000000
  0.500000  0.250000  0.250000     12.000000
  0.500000  0.500000  0.250000      6.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062078  0.000000  0.000000      6.000000
  0.124155  0.000000  0.000000      3.000000
  0.062078  0.062078  0.000000     12.000000
  0.124155  0.062078  0.000000      6.000000
  0.062078  0.124155  0.000000      6.000000
  0.124155  0.124155  0.000000      3.000000
  0.062078  0.062078  0.062078      8.000000
  0.124155  0.062078  0.062078     12.000000
  0.124155  0.124155  0.062078      6.000000
  0.124155  0.124155  0.124155      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     11   k-points in BZ     NKDIM =     11   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  64000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12256
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=   80
   support grid    NGXF=    80 NGYF=   80 NGZF=   80
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.51, 16.51, 16.51 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.02, 33.02, 33.02 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.29  9.29  9.29*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.1E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    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   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.1000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.371E-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  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      40.0000    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  =   0.01  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 =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.44        36.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.390239  2.627170 26.296842  1.932763
  Thomas-Fermi vector in A             =   2.514193
 
 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
 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            8
 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  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :       65.32
      direct lattice vectors                 reciprocal lattice vectors
     4.027221203  0.000000000  0.000000000     0.248310175  0.000000000  0.000000000
     0.000000000  4.027221203  0.000000000     0.000000000  0.248310175  0.000000000
     0.000000000  0.000000000  4.027221203     0.000000000  0.000000000  0.248310175

  length of vectors
     4.027221203  4.027221203  4.027221203     0.248310175  0.248310175  0.248310175


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.016
   0.06207754  0.00000000  0.00000000       0.094
   0.12415509  0.00000000  0.00000000       0.047
   0.06207754  0.06207754  0.00000000       0.188
   0.12415509  0.06207754  0.00000000       0.094
   0.06207754  0.12415509  0.00000000       0.094
   0.12415509  0.12415509  0.00000000       0.047
   0.06207754  0.06207754  0.06207754       0.125
   0.12415509  0.06207754  0.06207754       0.188
   0.12415509  0.12415509  0.06207754       0.094
   0.12415509  0.12415509  0.12415509       0.016
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.094
   0.50000000  0.00000000  0.00000000       0.047
   0.25000000  0.25000000  0.00000000       0.188
   0.50000000  0.25000000  0.00000000       0.094
   0.25000000  0.50000000  0.00000000       0.094
   0.50000000  0.50000000  0.00000000       0.047
   0.25000000  0.25000000  0.25000000       0.125
   0.50000000  0.25000000  0.25000000       0.188
   0.50000000  0.50000000  0.25000000       0.094
   0.50000000  0.50000000  0.50000000       0.016
 
 position of ions in fractional coordinates (direct lattice) 
   0.07479000  0.07479000  0.07479000
   0.42521000  0.92521000  0.57479000
   0.92521000  0.57479000  0.42521000
   0.57479000  0.42521000  0.92521000
   0.91773999  0.91773999  0.91773999
   0.58226001  0.08226000  0.41773999
   0.08226000  0.41773999  0.58226001
   0.41773999  0.58226001  0.08226000
   0.61183000  0.61183000  0.61183000
   0.88817000  0.38817000  0.11183000
   0.38817000  0.11183000  0.88817000
   0.11183000  0.88817000  0.38817000
 
 position of ions in cartesian coordinates  (Angst):
   0.30119588  0.30119588  0.30119588
   1.71241472  3.72602533  2.31480648
   3.72602533  2.31480648  1.71241472
   2.31480648  1.71241472  3.72602533
   3.69594193  3.69594193  3.69594193
   2.34488987  0.33127921  1.68233133
   0.33127921  1.68233133  2.34488987
   1.68233133  2.34488987  0.33127921
   2.46397473  2.46397473  2.46397473
   3.57685707  1.56324647  0.45036413
   1.56324647  0.45036413  3.57685707
   0.45036413  3.57685707  1.56324647
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    3407
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:    3367
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:    3394
 k-point  4 :   0.2500 0.2500 0.0000  plane waves:    3353
 k-point  5 :   0.5000 0.2500 0.0000  plane waves:    3344
 k-point  6 :   0.2500 0.5000 0.0000  plane waves:    3344
 k-point  7 :   0.5000 0.5000 0.0000  plane waves:    3348
 k-point  8 :   0.2500 0.2500 0.2500  plane waves:    3377
 k-point  9 :   0.5000 0.2500 0.2500  plane waves:    3342
 k-point 10 :   0.5000 0.5000 0.2500  plane waves:    3348
 k-point 11 :   0.5000 0.5000 0.5000  plane waves:    3328

 maximum and minimum number of plane-waves per node :       446      402

 maximum number of plane-waves:      3407
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=    9
   IXMIN=   -9   IYMIN=   -9   IZMIN=   -9


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


 total amount of memory used by VASP MPI-rank0    35906. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1018. kBytes
   fftplans  :       1345. kBytes
   grid      :       2409. kBytes
   one-center:          6. kBytes
   wavefun   :       1128. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 19
  (NGX  = 80   NGY  = 80   NGZ  = 80)
  gives a total of   6859 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      40.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          842 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.440
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0167: real time    0.0186
    SETDIJ:  cpu time    0.0022: real time    0.0023
     EDDAV:  cpu time    0.0979: real time    0.1016
       DOS:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.1172: real time    0.1232

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.2130581E+03  (-0.2790914E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       115.13342512
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       213.05812556 eV

  energy without entropy =      213.05812556  energy(sigma->0) =      213.05812556


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




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


     EDDAV:  cpu time    0.1038: real time    0.1041
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1040: real time    0.1043

 eigenvalue-minimisations  :   764
 total energy-change (2. order) :-0.2819505E+03  (-0.2740415E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.81710371
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -68.89240328 eV

  energy without entropy =      -68.89240328  energy(sigma->0) =      -68.89240328


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




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


     EDDAV:  cpu time    0.1107: real time    0.1111
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1108: real time    0.1113

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1542196E+02  (-0.1532762E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.23906606
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.31436563 eV

  energy without entropy =      -84.31436563  energy(sigma->0) =      -84.31436563


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




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


     EDDAV:  cpu time    0.1118: real time    0.1123
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1120: real time    0.1125

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1868551E+00  (-0.1863373E+00)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.42592118
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.50122075 eV

  energy without entropy =      -84.50122075  energy(sigma->0) =      -84.50122075


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




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


     EDDAV:  cpu time    0.1098: real time    0.1102
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0137: real time    0.0142
    MIXING:  cpu time    0.0015: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.1253: real time    0.1265

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.4036683E-02  (-0.4033876E-02)
 number of electron      39.9999999 magnetization 
 augmentation part        1.5830520 magnetization 

 Broyden mixing:
  rms(total) = 0.14082E+01    rms(broyden)= 0.14081E+01
  rms(prec ) = 0.26736E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.42995786
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.50525743 eV

  energy without entropy =      -84.50525743  energy(sigma->0) =      -84.50525743


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1040: real time    0.1043
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0130: real time    0.0130
    MIXING:  cpu time    0.0015: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.1339: real time    0.1346

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.2855739E+01  (-0.5048486E+00)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4624753 magnetization 

 Broyden mixing:
  rms(total) = 0.74605E+00    rms(broyden)= 0.74605E+00
  rms(prec ) = 0.12558E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6758
  1.6758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -342.14482725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       148.77334048
  PAW double counting   =      1970.81598140    -1978.69132760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.48865951
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.64951854 eV

  energy without entropy =      -81.64951854  energy(sigma->0) =      -81.64951854


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1047: real time    0.1050
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0129: real time    0.0129
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1339: real time    0.1345

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.5514424E+00  (-0.1043024E+00)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4299800 magnetization 

 Broyden mixing:
  rms(total) = 0.32814E+00    rms(broyden)= 0.32814E+00
  rms(prec ) = 0.47101E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8853
  1.2348  2.5358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -361.23700462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.40144163
  PAW double counting   =      2817.13242459    -2825.57138045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.90953125
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.09807616 eV

  energy without entropy =      -81.09807616  energy(sigma->0) =      -81.09807616


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1067: real time    0.1071
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1356: real time    0.1363

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.2925067E-01  (-0.1642893E-01)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4312030 magnetization 

 Broyden mixing:
  rms(total) = 0.69893E-01    rms(broyden)= 0.69893E-01
  rms(prec ) = 0.10951E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6760
  2.4013  1.2996  1.3271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.59650541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.04631445
  PAW double counting   =      3430.13643273    -3438.81652351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.92451767
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06882548 eV

  energy without entropy =      -81.06882548  energy(sigma->0) =      -81.06882548


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1005: real time    0.1007
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1295: real time    0.1300

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.1368814E-02  (-0.2879348E-02)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4287050 magnetization 

 Broyden mixing:
  rms(total) = 0.24715E-01    rms(broyden)= 0.24715E-01
  rms(prec ) = 0.38371E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6276
  2.5378  1.0941  1.0941  1.7843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.23721097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02350288
  PAW double counting   =      3473.49084316    -3482.14752346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.28304221
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06745667 eV

  energy without entropy =      -81.06745667  energy(sigma->0) =      -81.06745667


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




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


    POTLOK:  cpu time    0.0136: real time    0.0138
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1008: real time    0.1011
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0129: real time    0.0129
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1300: real time    0.1306

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.2574612E-03  (-0.1563235E-03)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4295197 magnetization 

 Broyden mixing:
  rms(total) = 0.60108E-02    rms(broyden)= 0.60108E-02
  rms(prec ) = 0.10115E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5777
  2.4567  1.0389  1.7481  1.3225  1.3225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.48777024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05373602
  PAW double counting   =      3522.50234572    -3531.16472209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.05727747
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06771413 eV

  energy without entropy =      -81.06771413  energy(sigma->0) =      -81.06771413


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0967: real time    0.0969
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1270: real time    0.1275

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.1021058E-03  (-0.5064113E-04)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4299936 magnetization 

 Broyden mixing:
  rms(total) = 0.39134E-02    rms(broyden)= 0.39133E-02
  rms(prec ) = 0.77544E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6624
  2.6408  2.3611  1.8408  1.0637  1.0341  1.0341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.51248576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05256190
  PAW double counting   =      3517.06752389    -3525.72592639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.03546380
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06781624 eV

  energy without entropy =      -81.06781624  energy(sigma->0) =      -81.06781624


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




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


    POTLOK:  cpu time    0.0192: real time    0.0195
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1102: real time    0.1106
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0135: real time    0.0136
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1458: real time    0.1465

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.1988406E-05  (-0.1124982E-04)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4295488 magnetization 

 Broyden mixing:
  rms(total) = 0.13280E-02    rms(broyden)= 0.13280E-02
  rms(prec ) = 0.17366E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6274
  2.6996  2.3020  1.7654  1.5088  1.1035  1.1035  0.9093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61139802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05958915
  PAW double counting   =      3517.09668427    -3525.75407477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94459278
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06781823 eV

  energy without entropy =      -81.06781823  energy(sigma->0) =      -81.06781823


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




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


    POTLOK:  cpu time    0.0141: real time    0.0144
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1060: real time    0.1080
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1356: real time    0.1379

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.4025343E-05  (-0.1508141E-05)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4296065 magnetization 

 Broyden mixing:
  rms(total) = 0.38534E-03    rms(broyden)= 0.38533E-03
  rms(prec ) = 0.61986E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6611
  2.9477  2.5134  1.8151  1.8151  1.1851  0.9454  1.0333  1.0333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60172360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05900615
  PAW double counting   =      3515.89757336    -3524.55361808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.95503400
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06782225 eV

  energy without entropy =      -81.06782225  energy(sigma->0) =      -81.06782225


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




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


    POTLOK:  cpu time    0.0136: real time    0.0138
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1060: real time    0.1063
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1348: real time    0.1355

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.3547889E-06  (-0.4976156E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4296070 magnetization 

 Broyden mixing:
  rms(total) = 0.34225E-03    rms(broyden)= 0.34225E-03
  rms(prec ) = 0.60430E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6799
  2.9369  2.5953  1.9065  1.9065  1.6167  1.0922  1.0922  1.0049  0.9680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60162200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05896378
  PAW double counting   =      3515.33612137    -3523.99203757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.95522211
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06782261 eV

  energy without entropy =      -81.06782261  energy(sigma->0) =      -81.06782261


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1057: real time    0.1060
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1347: real time    0.1352

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.2383240E-06  (-0.7343907E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4296357 magnetization 

 Broyden mixing:
  rms(total) = 0.62842E-04    rms(broyden)= 0.62841E-04
  rms(prec ) = 0.91121E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6574
  2.9499  2.5410  2.5410  1.9026  1.5500  1.0789  1.0789  0.8909  1.0207  1.0207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60066018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05886574
  PAW double counting   =      3515.26963955    -3523.92576030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.95588110
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06782237 eV

  energy without entropy =      -81.06782237  energy(sigma->0) =      -81.06782237


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0951: real time    0.0954
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.1245: real time    0.1252

 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.5592642E-07  (-0.4894738E-08)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4296332 magnetization 

 Broyden mixing:
  rms(total) = 0.56556E-04    rms(broyden)= 0.56556E-04
  rms(prec ) = 0.77759E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6216
  2.9750  2.5059  2.5059  1.6825  1.6825  1.1833  1.1833  1.1009  1.1009  1.0120
  0.9053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60086912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05890084
  PAW double counting   =      3515.34612455    -3524.00230171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.95565080
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06782231 eV

  energy without entropy =      -81.06782231  energy(sigma->0) =      -81.06782231


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




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


    POTLOK:  cpu time    0.0135: real time    0.0139
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.0650: real time    0.0652
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0129: real time    0.0129
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.0942: real time    0.0947

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.2497382E-07  (-0.3372671E-09)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4296301 magnetization 

 Broyden mixing:
  rms(total) = 0.16145E-04    rms(broyden)= 0.16145E-04
  rms(prec ) = 0.26042E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6792
  2.9799  2.5492  2.5492  2.3390  1.8898  1.5731  1.0999  1.0999  1.1017  1.1017
  0.9046  0.9624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60129595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05893100
  PAW double counting   =      3515.32981220    -3523.98596814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.95527538
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06782234 eV

  energy without entropy =      -81.06782234  energy(sigma->0) =      -81.06782234


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0650: real time    0.0651
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0801: real time    0.0806

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.8325515E-08  (-0.3668339E-09)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4296301 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60127692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05892878
  PAW double counting   =      3515.33779568    -3523.99393553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.95530827
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06782235 eV

  energy without entropy =      -81.06782235  energy(sigma->0) =      -81.06782235


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.3645       2 -50.3645       3 -50.3645       4 -50.3645       5 -32.0559
       6 -32.0559       7 -32.0559       8 -32.0559       9 -63.1398      10 -63.1398
      11 -63.1398      12 -63.1398
 
 
 
 E-fermi :   6.4488     XC(G=0): -11.8212     alpha+bet :-13.1497


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9127      2.00000
      2     -11.5421      2.00000
      3     -11.5421      2.00000
      4     -11.5421      2.00000
      5      -6.0360      2.00000
      6      -6.0360      2.00000
      7      -6.0360      2.00000
      8      -3.6705      2.00000
      9      -3.6705      2.00000
     10      -3.6705      2.00000
     11      -2.1058      2.00000
     12      -2.1058      2.00000
     13      -0.1986      2.00000
     14       1.0113      2.00000
     15       1.0113      2.00000
     16       1.0113      2.00000
     17       3.7387      2.00000
     18       3.7387      2.00000
     19       3.7387      2.00000
     20       6.3653      2.00000
     21      11.0177      0.00000
     22      11.0177      0.00000
     23      11.0177      0.00000
     24      12.9698      0.00000
     25      13.7845      0.00000
     26      13.7845      0.00000
     27      13.7845      0.00000
     28      14.9228      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5516      2.00000
      2     -13.0602      2.00000
      3     -11.2194      2.00000
      4     -10.3930      2.00000
      5      -7.6188      2.00000
      6      -6.6799      2.00000
      7      -4.7594      2.00000
      8      -3.8898      2.00000
      9      -3.6971      2.00000
     10      -2.4688      2.00000
     11      -2.2754      2.00000
     12      -1.6573      2.00000
     13      -0.5321      2.00000
     14       0.5024      2.00000
     15       0.9992      2.00000
     16       1.2229      2.00000
     17       3.3747      2.00000
     18       4.0990      2.00000
     19       4.1113      2.00000
     20       6.0268      2.00000
     21       9.9870      0.00000
     22      11.8352      0.00000
     23      12.2535      0.00000
     24      13.2753      0.00000
     25      14.4008      0.00000
     26      14.6525      0.00000
     27      14.8403      0.00000
     28      14.9821      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5292      2.00000
      2     -14.5292      2.00000
      3     -10.4384      2.00000
      4     -10.4384      2.00000
      5      -7.7703      2.00000
      6      -7.7703      2.00000
      7      -4.2717      2.00000
      8      -4.2717      2.00000
      9      -2.8825      2.00000
     10      -2.8825      2.00000
     11      -1.4060      2.00000
     12      -1.4060      2.00000
     13      -0.3304      2.00000
     14      -0.3304      2.00000
     15       1.0099      2.00000
     16       1.0099      2.00000
     17       3.7730      2.00000
     18       3.7730      2.00000
     19       5.1301      2.00000
     20       5.1301      2.00000
     21      10.7175      0.00000
     22      10.7175      0.00000
     23      13.9745      0.00000
     24      13.9745      0.00000
     25      14.6315      0.00000
     26      14.6315      0.00000
     27      16.0073      0.00000
     28      16.0073      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2072      2.00000
      2     -13.2448      2.00000
      3     -11.6806      2.00000
      4     -10.2533      2.00000
      5      -8.0499      2.00000
      6      -6.5712      2.00000
      7      -4.4799      2.00000
      8      -4.2732      2.00000
      9      -3.3661      2.00000
     10      -2.5439      2.00000
     11      -1.9558      2.00000
     12      -1.6397      2.00000
     13      -0.5190      2.00000
     14       0.3461      2.00000
     15       0.7385      2.00000
     16       1.6570      2.00000
     17       3.3554      2.00000
     18       4.0538      2.00000
     19       4.6575      2.00000
     20       5.9471      2.00000
     21      10.2542      0.00000
     22      12.1901      0.00000
     23      12.5452      0.00000
     24      13.5912      0.00000
     25      14.0633      0.00000
     26      14.5573      0.00000
     27      14.9267      0.00000
     28      16.2505      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2686      2.00000
      2     -14.2686      2.00000
      3     -11.1254      2.00000
      4     -11.1254      2.00000
      5      -7.3946      2.00000
      6      -7.3946      2.00000
      7      -4.1490      2.00000
      8      -4.1490      2.00000
      9      -3.2078      2.00000
     10      -3.2078      2.00000
     11      -1.5919      2.00000
     12      -1.5919      2.00000
     13      -0.1143      2.00000
     14      -0.1143      2.00000
     15       1.3093      2.00000
     16       1.3093      2.00000
     17       3.9219      2.00000
     18       3.9219      2.00000
     19       5.3123      2.00000
     20       5.3123      2.00000
     21      11.2797      0.00000
     22      11.2797      0.00000
     23      13.3185      0.00000
     24      13.3185      0.00000
     25      14.6935      0.00000
     26      14.6935      0.00000
     27      15.7148      0.00000
     28      15.7149      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2686      2.00000
      2     -14.2686      2.00000
      3     -11.1248      2.00000
      4     -11.1248      2.00000
      5      -7.4026      2.00000
      6      -7.4026      2.00000
      7      -4.1003      2.00000
      8      -4.1003      2.00000
      9      -3.1730      2.00000
     10      -3.1730      2.00000
     11      -1.8431      2.00000
     12      -1.8431      2.00000
     13       0.2107      2.00000
     14       0.2107      2.00000
     15       1.1785      2.00000
     16       1.1785      2.00000
     17       3.8574      2.00000
     18       3.8574      2.00000
     19       5.3655      2.00000
     20       5.3655      2.00000
     21      11.2139      0.00000
     22      11.2139      0.00000
     23      13.8330      0.00000
     24      13.8330      0.00000
     25      14.3197      0.00000
     26      14.3197      0.00000
     27      15.1468      0.00000
     28      15.1468      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8980      2.00000
      2     -13.8980      2.00000
      3     -11.8374      2.00000
      4     -11.8374      2.00000
      5      -7.0235      2.00000
      6      -7.0235      2.00000
      7      -4.2787      2.00000
      8      -4.2787      2.00000
      9      -2.8016      2.00000
     10      -2.8016      2.00000
     11      -2.7055      2.00000
     12      -2.7055      2.00000
     13       1.1104      2.00000
     14       1.1104      2.00000
     15       1.1705      2.00000
     16       1.1705      2.00000
     17       3.8773      2.00000
     18       3.8773      2.00000
     19       5.4605      2.00000
     20       5.4605      2.00000
     21      12.0456      0.00000
     22      12.0456      0.00000
     23      13.1801      0.00000
     24      13.1801      0.00000
     25      14.1633      0.00000
     26      14.1633      0.00000
     27      14.5819      0.00000
     28      14.5819      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8763      2.00000
      2     -13.2354      2.00000
      3     -11.9834      2.00000
      4     -10.5887      2.00000
      5      -8.1160      2.00000
      6      -6.6849      2.00000
      7      -5.0096      2.00000
      8      -3.8815      2.00000
      9      -3.7446      2.00000
     10      -2.0337      2.00000
     11      -1.5801      2.00000
     12      -1.0557      2.00000
     13      -0.5586      2.00000
     14      -0.3260      2.00000
     15       1.4456      2.00000
     16       1.5315      2.00000
     17       3.4645      2.00000
     18       4.0516      2.00000
     19       4.8666      2.00000
     20       5.8608      2.00000
     21      10.6710      0.00000
     22      12.0276      0.00000
     23      12.4197      0.00000
     24      13.9077      0.00000
     25      14.2582      0.00000
     26      14.9748      0.00000
     27      15.3614      0.00000
     28      15.8182      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.0009      2.00000
      2     -14.0009      2.00000
      3     -11.5255      2.00000
      4     -11.5255      2.00000
      5      -7.4896      2.00000
      6      -7.4896      2.00000
      7      -4.7596      2.00000
      8      -4.7596      2.00000
      9      -2.7953      2.00000
     10      -2.7953      2.00000
     11      -1.0095      2.00000
     12      -1.0095      2.00000
     13       0.0809      2.00000
     14       0.0809      2.00000
     15       1.2900      2.00000
     16       1.2900      2.00000
     17       3.9142      2.00000
     18       3.9142      2.00000
     19       5.3413      2.00000
     20       5.3413      2.00000
     21      11.6116      0.00000
     22      11.6116      0.00000
     23      13.0841      0.00000
     24      13.0841      0.00000
     25      14.5178      0.00000
     26      14.5178      0.00000
     27      15.3301      0.00000
     28      15.3301      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5992      2.00000
      2     -13.5992      2.00000
      3     -12.0854      2.00000
      4     -12.0854      2.00000
      5      -7.3355      2.00000
      6      -7.3355      2.00000
      7      -5.5699      2.00000
      8      -5.5699      2.00000
      9      -1.6391      2.00000
     10      -1.6391      2.00000
     11      -1.5806      2.00000
     12      -1.5806      2.00000
     13       0.8886      2.00000
     14       0.8886      2.00000
     15       1.1200      2.00000
     16       1.1200      2.00000
     17       3.9702      2.00000
     18       3.9702      2.00000
     19       5.2011      2.00000
     20       5.2011      2.00000
     21      11.9650      0.00000
     22      11.9650      0.00000
     23      13.0746      0.00000
     24      13.0746      0.00000
     25      14.4736      0.00000
     26      14.4736      0.00000
     27      14.7149      0.00000
     28      14.7149      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8358      2.00000
      2     -12.8358      2.00000
      3     -12.8358      2.00000
      4     -12.8358      2.00000
      5      -6.9537      2.00000
      6      -6.9537      2.00000
      7      -6.9537      2.00000
      8      -6.9537      2.00000
      9      -0.5045      2.00000
     10      -0.5045      2.00000
     11      -0.5045      2.00000
     12      -0.5045      2.00000
     13       0.6297      2.00000
     14       0.6297      2.00000
     15       0.6297      2.00000
     16       0.6297      2.00000
     17       4.4819      2.00000
     18       4.4819      2.00000
     19       4.4819      2.00000
     20       4.4819      2.00000
     21      12.4585      0.00000
     22      12.4585      0.00000
     23      12.4585      0.00000
     24      12.4585      0.00000
     25      15.0773      0.00000
     26      15.0773      0.00000
     27      15.0774      0.00000
     28      15.0775      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
  9.725  12.922   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.922  17.168   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.933   0.003   0.003   7.708  -0.006  -0.006
  0.003   0.004   0.003  -3.933   0.003  -0.006   7.708  -0.006
  0.003   0.004   0.003   0.003  -3.933  -0.006  -0.006   7.708
 -0.008  -0.011   7.708  -0.006  -0.006 -17.217   0.013   0.013
 -0.008  -0.011  -0.006   7.708  -0.006   0.013 -17.217   0.013
 -0.008  -0.011  -0.006  -0.006   7.708   0.013   0.013 -17.217
 total augmentation occupancy for first ion, spin component:           1
  7.219  -3.187  -0.049  -0.049  -0.049   0.003   0.003   0.003
 -3.187   1.502  -0.018  -0.018  -0.018  -0.005  -0.005  -0.005
 -0.049  -0.018   1.519   0.085   0.085   0.132  -0.005  -0.005
 -0.049  -0.018   0.085   1.519   0.085  -0.005   0.132  -0.005
 -0.049  -0.018   0.085   0.085   1.519  -0.005  -0.005   0.132
  0.003  -0.005   0.132  -0.005  -0.005   0.013  -0.002  -0.002
  0.003  -0.005  -0.005   0.132  -0.005  -0.002   0.013  -0.002
  0.003  -0.005  -0.005  -0.005   0.132  -0.002  -0.002   0.013


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


    CHARGE:  cpu time    0.0128: real time    0.0128
    FORLOC:  cpu time    0.0024: real time    0.0025
    FORNL :  cpu time    0.0134: real time    0.0137
    STRESS:  cpu time    0.0496: real time    0.0500
    FORCOR:  cpu time    0.0152: real time    0.0154
    FORHAR:  cpu time    0.0048: real time    0.0049
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         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)   -1.56280

 E6    (eV) :    -1.1684
 E8    (eV) :    -0.3944
 % E8        : 25.24
    FORVDW:  cpu time    0.1611: real time    0.1635

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   109.06329   109.06329   109.06329
  Ewald    -512.24417  -512.24417  -512.24417    -0.00000    -0.00000    -0.00000
  Hartree   122.53372   122.53372   122.53372    -0.00000    -0.00000    -0.00000
  E(xc)    -160.16631  -160.16631  -160.16631     0.00000     0.00000     0.00000
  Local    -174.51506  -174.51506  -174.51506     0.00000     0.00000     0.00000
  n-local   -80.16068   -79.61423   -79.26643     0.08510     0.05448     0.02369
  augment     3.52814     3.52814     3.52814     0.00000     0.00000     0.00000
  Kinetic   695.77828   691.96706   686.39499    -0.82211    -0.58107    -0.26994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.59736    -1.59736    -1.59736    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.69808    -1.69808    -1.69808     0.00000     0.00000     0.00000
  in kB     -41.65360   -41.65360   -41.65360     0.00000     0.00000     0.00000
  external pressure =      -41.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       65.32
      direct lattice vectors                 reciprocal lattice vectors
     4.027221203  0.000000000  0.000000000     0.248310175  0.000000000  0.000000000
     0.000000000  4.027221203  0.000000000     0.000000000  0.248310175  0.000000000
     0.000000000  0.000000000  4.027221203     0.000000000  0.000000000  0.248310175

  length of vectors
     4.027221203  4.027221203  4.027221203     0.248310175  0.248310175  0.248310175


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.179E+02 0.179E+02 0.179E+02   -.206E+02 -.206E+02 -.206E+02   0.279E+01 0.279E+01 0.279E+01   0.773E-05 0.773E-05 0.773E-05
   -.179E+02 -.179E+02 0.179E+02   0.206E+02 0.206E+02 -.206E+02   -.279E+01 -.279E+01 0.279E+01   -.773E-05 -.773E-05 0.773E-05
   -.179E+02 0.179E+02 -.179E+02   0.206E+02 -.206E+02 0.206E+02   -.279E+01 0.279E+01 -.279E+01   -.773E-05 0.773E-05 -.773E-05
   0.179E+02 -.179E+02 -.179E+02   -.206E+02 0.206E+02 0.206E+02   0.279E+01 -.279E+01 -.279E+01   0.773E-05 -.773E-05 -.773E-05
   0.205E+02 0.205E+02 0.205E+02   -.239E+02 -.239E+02 -.239E+02   0.344E+01 0.344E+01 0.344E+01   -.392E-05 -.392E-05 -.392E-05
   -.205E+02 -.205E+02 0.205E+02   0.239E+02 0.239E+02 -.239E+02   -.344E+01 -.344E+01 0.344E+01   0.392E-05 0.392E-05 -.392E-05
   -.205E+02 0.205E+02 -.205E+02   0.239E+02 -.239E+02 0.239E+02   -.344E+01 0.344E+01 -.344E+01   0.392E-05 -.392E-05 0.392E-05
   0.205E+02 -.205E+02 -.205E+02   -.239E+02 0.239E+02 0.239E+02   0.344E+01 -.344E+01 -.344E+01   -.392E-05 0.392E-05 0.392E-05
   0.175E+02 0.175E+02 0.175E+02   -.226E+02 -.226E+02 -.226E+02   0.518E+01 0.518E+01 0.518E+01   -.239E-05 -.239E-05 -.239E-05
   -.175E+02 -.175E+02 0.175E+02   0.226E+02 0.226E+02 -.226E+02   -.518E+01 -.518E+01 0.518E+01   0.239E-05 0.239E-05 -.239E-05
   -.175E+02 0.175E+02 -.175E+02   0.226E+02 -.226E+02 0.226E+02   -.518E+01 0.518E+01 -.518E+01   0.239E-05 -.239E-05 0.239E-05
   0.175E+02 -.175E+02 -.175E+02   -.226E+02 0.226E+02 0.226E+02   0.518E+01 -.518E+01 -.518E+01   -.239E-05 0.239E-05 0.239E-05
 -----------------------------------------------------------------------------------------------
   0.219E-05 0.218E-05 0.217E-05   0.355E-14 0.213E-13 -.213E-13   0.888E-15 -.888E-15 0.178E-14   0.672E-12 0.641E-12 0.694E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30120      0.30120      0.30120         0.074644      0.074644      0.074644
      1.71241      3.72603      2.31481        -0.074644     -0.074644      0.074644
      3.72603      2.31481      1.71241        -0.074644      0.074644     -0.074644
      2.31481      1.71241      3.72603         0.074644     -0.074644     -0.074644
      3.69594      3.69594      3.69594         0.079403      0.079403      0.079403
      2.34489      0.33128      1.68233        -0.079403     -0.079403      0.079403
      0.33128      1.68233      2.34489        -0.079403      0.079403     -0.079403
      1.68233      2.34489      0.33128         0.079403     -0.079403     -0.079403
      2.46397      2.46397      2.46397         0.047629      0.047629      0.047629
      3.57686      1.56325      0.45036        -0.047629     -0.047629      0.047629
      1.56325      0.45036      3.57686        -0.047629      0.047629     -0.047629
      0.45036      3.57686      1.56325         0.047629     -0.047629     -0.047629
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.63062245 eV

  energy  without entropy=      -82.63062245  energy(sigma->0) =      -82.63062245
  enthalpy is  TOTEN    =       -82.63058169 eV   P V=        0.00004077



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


    POTLOK:  cpu time    0.0156: real time    0.0157


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




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


    WAVPRE:  cpu time    0.0084: real time    0.0090
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0042: real time    0.0042
    ORTHCH:  cpu time    0.0053: real time    0.0053
     LOOP+:  cpu time    2.5123: real time    2.5348


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


    POTLOK:  cpu time    0.0147: real time    0.0152
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.0903: real time    0.0910
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0125: real time    0.0126
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1201: real time    0.1214

 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.1551490E-02  (-0.5809197E-02)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4317977 magnetization 

 Broyden mixing:
  rms(total) = 0.20544E-01    rms(broyden)= 0.20542E-01
  rms(prec ) = 0.40636E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.51124982
  Ewald energy   TEWEN  =     -1538.30957509
  -Hartree energ DENC   =      -368.42425004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.26580612
  PAW double counting   =      3515.33496504    -3523.99111000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -123.20969224
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06937383 eV

  energy without entropy =      -81.06937383  energy(sigma->0) =      -81.06937383


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




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


    POTLOK:  cpu time    0.0135: real time    0.0139
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.0980: real time    0.0985
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1267: real time    0.1278

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.7819572E-03  (-0.1796955E-03)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4338088 magnetization 

 Broyden mixing:
  rms(total) = 0.10255E-01    rms(broyden)= 0.10255E-01
  rms(prec ) = 0.17168E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6130
  1.6130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.51124982
  Ewald energy   TEWEN  =     -1538.30957509
  -Hartree energ DENC   =      -367.85976605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.22602892
  PAW double counting   =      3523.35336971    -3532.01089941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -123.73223233
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06859187 eV

  energy without entropy =      -81.06859187  energy(sigma->0) =      -81.06859187


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1004: real time    0.1010
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0129: real time    0.0131
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1295: real time    0.1306

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.1173859E-03  (-0.7097622E-04)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4348309 magnetization 

 Broyden mixing:
  rms(total) = 0.24500E-02    rms(broyden)= 0.24500E-02
  rms(prec ) = 0.48946E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3197
  1.3197  1.3197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.51124982
  Ewald energy   TEWEN  =     -1538.30957509
  -Hartree energ DENC   =      -367.51877166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.20156638
  PAW double counting   =      3533.80399124    -3542.46699772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.04317001
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06847448 eV

  energy without entropy =      -81.06847448  energy(sigma->0) =      -81.06847448


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0013: real time    0.0014
     EDDAV:  cpu time    0.1003: real time    0.1009
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1293: real time    0.1303

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.1025939E-04  (-0.6527133E-05)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4344144 magnetization 

 Broyden mixing:
  rms(total) = 0.13844E-02    rms(broyden)= 0.13844E-02
  rms(prec ) = 0.23328E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5011
  2.2201  1.1416  1.1416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.51124982
  Ewald energy   TEWEN  =     -1538.30957509
  -Hartree energ DENC   =      -367.56037468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.20384294
  PAW double counting   =      3535.44039457    -3544.10653643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.00069792
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06846422 eV

  energy without entropy =      -81.06846422  energy(sigma->0) =      -81.06846422


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




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


    POTLOK:  cpu time    0.0137: real time    0.0141
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1000: real time    0.1007
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1288: real time    0.1299

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.1769240E-05  (-0.9895779E-06)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4345224 magnetization 

 Broyden mixing:
  rms(total) = 0.51174E-03    rms(broyden)= 0.51174E-03
  rms(prec ) = 0.69857E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4353
  2.1295  1.3472  1.3472  0.9175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.51124982
  Ewald energy   TEWEN  =     -1538.30957509
  -Hartree energ DENC   =      -367.50587529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.19958692
  PAW double counting   =      3537.47107901    -3546.13914293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.04901746
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06846245 eV

  energy without entropy =      -81.06846245  energy(sigma->0) =      -81.06846245


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1026: real time    0.1033
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1314: real time    0.1326

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.2334316E-06  (-0.7362526E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4345059 magnetization 

 Broyden mixing:
  rms(total) = 0.32330E-03    rms(broyden)= 0.32330E-03
  rms(prec ) = 0.48378E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4917
  2.4288  1.6715  1.4359  0.9610  0.9610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.51124982
  Ewald energy   TEWEN  =     -1538.30957509
  -Hartree energ DENC   =      -367.50930324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.19964932
  PAW double counting   =      3537.42629338    -3546.09497729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.04503216
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06846269 eV

  energy without entropy =      -81.06846269  energy(sigma->0) =      -81.06846269


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




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


    POTLOK:  cpu time    0.0136: real time    0.0140
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1260: real time    0.1268
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0140: real time    0.0141
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1563: real time    0.1575

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.8538655E-07  (-0.1382444E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4344854 magnetization 

 Broyden mixing:
  rms(total) = 0.16055E-03    rms(broyden)= 0.16055E-03
  rms(prec ) = 0.21675E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6018
  2.4022  2.4022  1.6490  1.0070  1.0752  1.0752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.51124982
  Ewald energy   TEWEN  =     -1538.30957509
  -Hartree energ DENC   =      -367.51007585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.19964217
  PAW double counting   =      3537.43222312    -3546.10117177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.04398773
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06846277 eV

  energy without entropy =      -81.06846277  energy(sigma->0) =      -81.06846277


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




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


    POTLOK:  cpu time    0.0143: real time    0.0146
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1034: real time    0.1042
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1329: real time    0.1341

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.6719347E-07  (-0.1150364E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4344708 magnetization 

 Broyden mixing:
  rms(total) = 0.34564E-04    rms(broyden)= 0.34563E-04
  rms(prec ) = 0.60137E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5203
  2.4540  2.4540  1.6355  1.0591  1.0591  0.9900  0.9900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.51124982
  Ewald energy   TEWEN  =     -1538.30957509
  -Hartree energ DENC   =      -367.51284870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.19984060
  PAW double counting   =      3537.26956031    -3545.93851871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.04140362
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06846284 eV

  energy without entropy =      -81.06846284  energy(sigma->0) =      -81.06846284


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




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


    POTLOK:  cpu time    0.0136: real time    0.0140
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.0646: real time    0.0651
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0798: real time    0.0806

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3123660E-08  (-0.4414036E-09)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4344708 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.51124982
  Ewald energy   TEWEN  =     -1538.30957509
  -Hartree energ DENC   =      -367.51253488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.19981701
  PAW double counting   =      3537.26850854    -3545.93747853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.04168226
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06846284 eV

  energy without entropy =      -81.06846284  energy(sigma->0) =      -81.06846284


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.3144       2 -50.3144       3 -50.3144       4 -50.3144       5 -32.0295
       6 -32.0295       7 -32.0295       8 -32.0295       9 -63.0969      10 -63.0969
      11 -63.0969      12 -63.0969
 
 
 
 E-fermi :   6.5043     XC(G=0): -11.8398     alpha+bet :-13.2037


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9167      2.00000
      2     -11.5312      2.00000
      3     -11.5312      2.00000
      4     -11.5312      2.00000
      5      -6.0128      2.00000
      6      -6.0128      2.00000
      7      -6.0128      2.00000
      8      -3.6597      2.00000
      9      -3.6597      2.00000
     10      -3.6597      2.00000
     11      -2.0925      2.00000
     12      -2.0925      2.00000
     13      -0.1526      2.00000
     14       1.0398      2.00000
     15       1.0398      2.00000
     16       1.0398      2.00000
     17       3.7764      2.00000
     18       3.7764      2.00000
     19       3.7764      2.00000
     20       6.4145      2.00000
     21      11.0823      0.00000
     22      11.0823      0.00000
     23      11.0823      0.00000
     24      13.0749      0.00000
     25      13.8622      0.00000
     26      13.8622      0.00000
     27      13.8622      0.00000
     28      14.9784      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5545      2.00000
      2     -13.0543      2.00000
      3     -11.2073      2.00000
      4     -10.3780      2.00000
      5      -7.6010      2.00000
      6      -6.6597      2.00000
      7      -4.7435      2.00000
      8      -3.8726      2.00000
      9      -3.6856      2.00000
     10      -2.4569      2.00000
     11      -2.2595      2.00000
     12      -1.6414      2.00000
     13      -0.4916      2.00000
     14       0.5326      2.00000
     15       1.0338      2.00000
     16       1.2547      2.00000
     17       3.4089      2.00000
     18       4.1360      2.00000
     19       4.1504      2.00000
     20       6.0741      2.00000
     21      10.0454      0.00000
     22      11.9062      0.00000
     23      12.3361      0.00000
     24      13.3529      0.00000
     25      14.4847      0.00000
     26      14.7199      0.00000
     27      14.9220      0.00000
     28      15.0715      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5285      2.00000
      2     -14.5285      2.00000
      3     -10.4229      2.00000
      4     -10.4229      2.00000
      5      -7.7543      2.00000
      6      -7.7543      2.00000
      7      -4.2598      2.00000
      8      -4.2598      2.00000
      9      -2.8675      2.00000
     10      -2.8675      2.00000
     11      -1.3854      2.00000
     12      -1.3854      2.00000
     13      -0.2963      2.00000
     14      -0.2963      2.00000
     15       1.0448      2.00000
     16       1.0448      2.00000
     17       3.8064      2.00000
     18       3.8064      2.00000
     19       5.1747      2.00000
     20       5.1747      2.00000
     21      10.7815      0.00000
     22      10.7815      0.00000
     23      14.0618      0.00000
     24      14.0618      0.00000
     25      14.7054      0.00000
     26      14.7054      0.00000
     27      16.0894      0.00000
     28      16.0894      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2088      2.00000
      2     -13.2391      2.00000
      3     -11.6709      2.00000
      4     -10.2372      2.00000
      5      -8.0352      2.00000
      6      -6.5519      2.00000
      7      -4.4586      2.00000
      8      -4.2628      2.00000
      9      -3.3501      2.00000
     10      -2.5320      2.00000
     11      -1.9397      2.00000
     12      -1.6228      2.00000
     13      -0.4804      2.00000
     14       0.3777      2.00000
     15       0.7717      2.00000
     16       1.6924      2.00000
     17       3.3900      2.00000
     18       4.0904      2.00000
     19       4.6983      2.00000
     20       5.9938      2.00000
     21      10.3123      0.00000
     22      12.2630      0.00000
     23      12.6313      0.00000
     24      13.6666      0.00000
     25      14.1375      0.00000
     26      14.6403      0.00000
     27      15.0050      0.00000
     28      16.3322      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2667      2.00000
      2     -14.2667      2.00000
      3     -11.1136      2.00000
      4     -11.1136      2.00000
      5      -7.3779      2.00000
      6      -7.3779      2.00000
      7      -4.1330      2.00000
      8      -4.1330      2.00000
      9      -3.1925      2.00000
     10      -3.1925      2.00000
     11      -1.5750      2.00000
     12      -1.5750      2.00000
     13      -0.0809      2.00000
     14      -0.0809      2.00000
     15       1.3453      2.00000
     16       1.3453      2.00000
     17       3.9586      2.00000
     18       3.9586      2.00000
     19       5.3556      2.00000
     20       5.3556      2.00000
     21      11.3433      0.00000
     22      11.3433      0.00000
     23      13.4002      0.00000
     24      13.4002      0.00000
     25      14.7749      0.00000
     26      14.7749      0.00000
     27      15.8019      0.00000
     28      15.8019      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2668      2.00000
      2     -14.2668      2.00000
      3     -11.1129      2.00000
      4     -11.1129      2.00000
      5      -7.3860      2.00000
      6      -7.3860      2.00000
      7      -4.0839      2.00000
      8      -4.0839      2.00000
      9      -3.1579      2.00000
     10      -3.1579      2.00000
     11      -1.8251      2.00000
     12      -1.8251      2.00000
     13       0.2433      2.00000
     14       0.2433      2.00000
     15       1.2140      2.00000
     16       1.2140      2.00000
     17       3.8937      2.00000
     18       3.8937      2.00000
     19       5.4097      2.00000
     20       5.4097      2.00000
     21      11.2777      0.00000
     22      11.2777      0.00000
     23      13.9077      0.00000
     24      13.9077      0.00000
     25      14.4064      0.00000
     26      14.4064      0.00000
     27      15.2311      0.00000
     28      15.2311      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8943      2.00000
      2     -13.8943      2.00000
      3     -11.8292      2.00000
      4     -11.8292      2.00000
      5      -7.0065      2.00000
      6      -7.0065      2.00000
      7      -4.2570      2.00000
      8      -4.2570      2.00000
      9      -2.7846      2.00000
     10      -2.7846      2.00000
     11      -2.6954      2.00000
     12      -2.6954      2.00000
     13       1.1489      2.00000
     14       1.1489      2.00000
     15       1.2032      2.00000
     16       1.2032      2.00000
     17       3.9151      2.00000
     18       3.9151      2.00000
     19       5.5037      2.00000
     20       5.5037      2.00000
     21      12.1032      0.00000
     22      12.1032      0.00000
     23      13.2598      0.00000
     24      13.2598      0.00000
     25      14.2582      0.00000
     26      14.2582      0.00000
     27      14.6585      0.00000
     28      14.6585      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8767      2.00000
      2     -13.2294      2.00000
      3     -11.9746      2.00000
      4     -10.5740      2.00000
      5      -8.1036      2.00000
      6      -6.6681      2.00000
      7      -4.9912      2.00000
      8      -3.8703      2.00000
      9      -3.7277      2.00000
     10      -2.0160      2.00000
     11      -1.5645      2.00000
     12      -1.0369      2.00000
     13      -0.5271      2.00000
     14      -0.2904      2.00000
     15       1.4804      2.00000
     16       1.5691      2.00000
     17       3.4986      2.00000
     18       4.0913      2.00000
     19       4.9063      2.00000
     20       5.9079      2.00000
     21      10.7292      0.00000
     22      12.0984      0.00000
     23      12.5009      0.00000
     24      13.9855      0.00000
     25      14.3377      0.00000
     26      15.0674      0.00000
     27      15.4328      0.00000
     28      15.9030      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -13.9980      2.00000
      2     -13.9980      2.00000
      3     -11.5146      2.00000
      4     -11.5146      2.00000
      5      -7.4765      2.00000
      6      -7.4765      2.00000
      7      -4.7430      2.00000
      8      -4.7430      2.00000
      9      -2.7797      2.00000
     10      -2.7797      2.00000
     11      -0.9896      2.00000
     12      -0.9896      2.00000
     13       0.1138      2.00000
     14       0.1138      2.00000
     15       1.3266      2.00000
     16       1.3266      2.00000
     17       3.9518      2.00000
     18       3.9518      2.00000
     19       5.3850      2.00000
     20       5.3850      2.00000
     21      11.6766      0.00000
     22      11.6766      0.00000
     23      13.1594      0.00000
     24      13.1594      0.00000
     25      14.5998      0.00000
     26      14.5998      0.00000
     27      15.4172      0.00000
     28      15.4172      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5945      2.00000
      2     -13.5945      2.00000
      3     -12.0767      2.00000
      4     -12.0767      2.00000
      5      -7.3235      2.00000
      6      -7.3235      2.00000
      7      -5.5558      2.00000
      8      -5.5558      2.00000
      9      -1.6168      2.00000
     10      -1.6168      2.00000
     11      -1.5633      2.00000
     12      -1.5633      2.00000
     13       0.9212      2.00000
     14       0.9212      2.00000
     15       1.1581      2.00000
     16       1.1581      2.00000
     17       4.0085      2.00000
     18       4.0085      2.00000
     19       5.2445      2.00000
     20       5.2445      2.00000
     21      12.0302      0.00000
     22      12.0302      0.00000
     23      13.1500      0.00000
     24      13.1500      0.00000
     25      14.5508      0.00000
     26      14.5508      0.00000
     27      14.8017      0.00000
     28      14.8017      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8286      2.00000
      2     -12.8286      2.00000
      3     -12.8286      2.00000
      4     -12.8286      2.00000
      5      -6.9436      2.00000
      6      -6.9436      2.00000
      7      -6.9436      2.00000
      8      -6.9436      2.00000
      9      -0.4843      2.00000
     10      -0.4843      2.00000
     11      -0.4843      2.00000
     12      -0.4843      2.00000
     13       0.6678      2.00000
     14       0.6678      2.00000
     15       0.6678      2.00000
     16       0.6678      2.00000
     17       4.5228      2.00000
     18       4.5228      2.00000
     19       4.5228      2.00000
     20       4.5228      2.00000
     21      12.5298      0.00000
     22      12.5298      0.00000
     23      12.5298      0.00000
     24      12.5298      0.00000
     25      15.1552      0.00000
     26      15.1552      0.00000
     27      15.1552      0.00000
     28      15.1552      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
  9.723  12.918   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.918  17.163   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.930   0.003   0.003   7.702  -0.006  -0.006
  0.003   0.004   0.003  -3.930   0.003  -0.006   7.702  -0.006
  0.003   0.004   0.003   0.003  -3.930  -0.006  -0.006   7.702
 -0.008  -0.011   7.702  -0.006  -0.006 -17.205   0.013   0.013
 -0.008  -0.011  -0.006   7.702  -0.006   0.013 -17.205   0.013
 -0.008  -0.011  -0.006  -0.006   7.702   0.013   0.013 -17.205
 total augmentation occupancy for first ion, spin component:           1
  7.271  -3.218  -0.049  -0.049  -0.049   0.003   0.003   0.003
 -3.218   1.519  -0.018  -0.018  -0.018  -0.005  -0.005  -0.005
 -0.049  -0.018   1.525   0.084   0.084   0.133  -0.005  -0.005
 -0.049  -0.018   0.084   1.525   0.084  -0.005   0.133  -0.005
 -0.049  -0.018   0.084   0.084   1.525  -0.005  -0.005   0.133
  0.003  -0.005   0.133  -0.005  -0.005   0.013  -0.002  -0.002
  0.003  -0.005  -0.005   0.133  -0.005  -0.002   0.013  -0.002
  0.003  -0.005  -0.005  -0.005   0.133  -0.002  -0.002   0.013


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


    CHARGE:  cpu time    0.0127: real time    0.0128
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0134: real time    0.0135
    STRESS:  cpu time    0.0497: real time    0.0499
    FORCOR:  cpu time    0.0151: real time    0.0151
    FORHAR:  cpu time    0.0048: real time    0.0048
    MIXING:  cpu time    0.0010: real time    0.0010
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.56935

 E6    (eV) :    -1.1733
 E8    (eV) :    -0.3961
 % E8        : 25.24
    FORVDW:  cpu time    0.1561: real time    0.1572

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   109.51125   109.51125   109.51125
  Ewald    -512.77051  -512.77051  -512.77051    -0.00000    -0.00000    -0.00000
  Hartree   122.50402   122.50402   122.50402    -0.00000    -0.00000    -0.00000
  E(xc)    -160.30302  -160.30302  -160.30302     0.00000     0.00000     0.00000
  Local    -174.31187  -174.31187  -174.31187     0.00000     0.00000     0.00000
  n-local   -80.43458   -79.88090   -79.54548     0.08438     0.05422     0.02347
  augment     3.52519     3.52519     3.52519     0.00000     0.00000     0.00000
  Kinetic   696.68377   692.85122   687.29674    -0.82224    -0.57836    -0.26933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.60418    -1.60418    -1.60418    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.12553    -1.12553    -1.12553     0.00000     0.00000     0.00000
  in kB     -27.72246   -27.72246   -27.72246     0.00000     0.00000     0.00000
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       65.05
      direct lattice vectors                 reciprocal lattice vectors
     4.021722576  0.000000000  0.000000000     0.248649672 -0.000000000 -0.000000000
     0.000000000  4.021722576 -0.000000000    -0.000000000  0.248649672  0.000000000
     0.000000000  0.000000000  4.021722576    -0.000000000  0.000000000  0.248649672

  length of vectors
     4.021722576  4.021722576  4.021722576     0.248649672  0.248649672  0.248649672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.178E+02 0.178E+02 0.178E+02   -.205E+02 -.205E+02 -.205E+02   0.277E+01 0.277E+01 0.277E+01   0.181E-04 0.181E-04 0.181E-04
   -.178E+02 -.178E+02 0.178E+02   0.205E+02 0.205E+02 -.205E+02   -.277E+01 -.277E+01 0.277E+01   -.181E-04 -.181E-04 0.181E-04
   -.178E+02 0.178E+02 -.178E+02   0.205E+02 -.205E+02 0.205E+02   -.277E+01 0.277E+01 -.277E+01   -.181E-04 0.181E-04 -.181E-04
   0.178E+02 -.178E+02 -.178E+02   -.205E+02 0.205E+02 0.205E+02   0.277E+01 -.277E+01 -.277E+01   0.181E-04 -.181E-04 -.181E-04
   0.206E+02 0.206E+02 0.206E+02   -.240E+02 -.240E+02 -.240E+02   0.345E+01 0.345E+01 0.345E+01   -.651E-05 -.651E-05 -.651E-05
   -.206E+02 -.206E+02 0.206E+02   0.240E+02 0.240E+02 -.240E+02   -.345E+01 -.345E+01 0.345E+01   0.651E-05 0.651E-05 -.651E-05
   -.206E+02 0.206E+02 -.206E+02   0.240E+02 -.240E+02 0.240E+02   -.345E+01 0.345E+01 -.345E+01   0.651E-05 -.651E-05 0.651E-05
   0.206E+02 -.206E+02 -.206E+02   -.240E+02 0.240E+02 0.240E+02   0.345E+01 -.345E+01 -.345E+01   -.651E-05 0.651E-05 0.651E-05
   0.175E+02 0.175E+02 0.175E+02   -.226E+02 -.226E+02 -.226E+02   0.512E+01 0.512E+01 0.512E+01   -.159E-04 -.159E-04 -.159E-04
   -.175E+02 -.175E+02 0.175E+02   0.226E+02 0.226E+02 -.226E+02   -.512E+01 -.512E+01 0.512E+01   0.159E-04 0.159E-04 -.159E-04
   -.175E+02 0.175E+02 -.175E+02   0.226E+02 -.226E+02 0.226E+02   -.512E+01 0.512E+01 -.512E+01   0.159E-04 -.159E-04 0.159E-04
   0.175E+02 -.175E+02 -.175E+02   -.226E+02 0.226E+02 0.226E+02   0.512E+01 -.512E+01 -.512E+01   -.159E-04 0.159E-04 0.159E-04
 -----------------------------------------------------------------------------------------------
   0.219E-05 0.218E-05 0.217E-05   -.178E-13 -.142E-13 0.107E-13   0.000E+00 -.888E-15 0.178E-14   -.405E-11 -.408E-11 -.403E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30150      0.30150      0.30150         0.064866      0.064866      0.064866
      1.70936      3.72022      2.31237        -0.064866     -0.064866      0.064866
      3.72022      2.31237      1.70936        -0.064866      0.064866     -0.064866
      2.31237      1.70936      3.72022         0.064866     -0.064866     -0.064866
      3.69166      3.69166      3.69166         0.049012      0.049012      0.049012
      2.34092      0.33006      1.68080        -0.049012     -0.049012      0.049012
      0.33006      1.68080      2.34092        -0.049012      0.049012     -0.049012
      1.68080      2.34092      0.33006         0.049012     -0.049012     -0.049012
      2.46107      2.46107      2.46107         0.029243      0.029243      0.029243
      3.57151      1.56065      0.45021        -0.029243     -0.029243      0.029243
      1.56065      0.45021      3.57151        -0.029243      0.029243     -0.029243
      0.45021      3.57151      1.56065         0.029243     -0.029243     -0.029243
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.63781753 eV

  energy  without entropy=      -82.63781753  energy(sigma->0) =      -82.63781753
  enthalpy is  TOTEN    =       -82.63777693 eV   P V=        0.00004060

 d Force = 0.1403179E-02[ 0.117E-02, 0.164E-02]  d Energy = 0.7195243E-02-0.579E-02
 d Force =-0.5213304E+00[-0.522E+00,-0.521E+00]  d Ewald  = 0.1579023E+01-0.210E+01


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


    POTLOK:  cpu time    0.0165: real time    0.0166


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


 Steepest descent step on ions:
 trial-energy change:   -0.007195  1 .order   -0.007188   -0.008593   -0.005783
  (g-gl).g = 0.859E-02      g.g   = 0.859E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.164E-02   g(Stress)= 0.696E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   3.05760  (harmonic =   3.05760) maximal distance =0.00234249
 next E    =   -82.643719   (d E  =  -0.01314)


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


    WAVPRE:  cpu time    0.0082: real time    0.0088
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0042: real time    0.0042
    ORTHCH:  cpu time    0.0062: real time    0.0062
     LOOP+:  cpu time    1.4317: real time    1.4452


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


    POTLOK:  cpu time    0.0143: real time    0.0149
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.0896: real time    0.0902
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1197: real time    0.1210

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.3858727E-02  (-0.2465122E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4389438 magnetization 

 Broyden mixing:
  rms(total) = 0.42365E-01    rms(broyden)= 0.42362E-01
  rms(prec ) = 0.83788E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.44071059
  Ewald energy   TEWEN  =     -1541.57390748
  -Hartree energ DENC   =      -369.20741898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.62703366
  PAW double counting   =      3537.27279174    -3545.94176910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.43527710
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06460411 eV

  energy without entropy =      -81.06460411  energy(sigma->0) =      -81.06460411


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0014: real time    0.0015
     EDDAV:  cpu time    0.0969: real time    0.0975
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1257: real time    0.1268

 eigenvalue-minimisations  :   732
 total energy-change (2. order) : 0.3309836E-02  (-0.7603268E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4430700 magnetization 

 Broyden mixing:
  rms(total) = 0.21224E-01    rms(broyden)= 0.21224E-01
  rms(prec ) = 0.35500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6192
  1.6192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.44071059
  Ewald energy   TEWEN  =     -1541.57390748
  -Hartree energ DENC   =      -368.04557009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.54520817
  PAW double counting   =      3554.05557131    -3562.72745890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -121.50908043
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06129428 eV

  energy without entropy =      -81.06129428  energy(sigma->0) =      -81.06129428


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1003: real time    0.1010
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1291: real time    0.1302

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.5015143E-03  (-0.3027850E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4451890 magnetization 

 Broyden mixing:
  rms(total) = 0.50400E-02    rms(broyden)= 0.50400E-02
  rms(prec ) = 0.10095E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3175
  1.3175  1.3175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.44071059
  Ewald energy   TEWEN  =     -1541.57390748
  -Hartree energ DENC   =      -367.34038521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.49465670
  PAW double counting   =      3575.96246431    -3584.64570450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.15185973
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06079276 eV

  energy without entropy =      -81.06079276  energy(sigma->0) =      -81.06079276


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0993: real time    0.0999
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0129
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1282: real time    0.1293

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.4529778E-04  (-0.2749702E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443358 magnetization 

 Broyden mixing:
  rms(total) = 0.28487E-02    rms(broyden)= 0.28487E-02
  rms(prec ) = 0.47742E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5040
  2.2235  1.1443  1.1443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.44071059
  Ewald energy   TEWEN  =     -1541.57390748
  -Hartree energ DENC   =      -367.42742232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.49946670
  PAW double counting   =      3579.25642892    -3587.94605172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.06320470
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06074747 eV

  energy without entropy =      -81.06074747  energy(sigma->0) =      -81.06074747


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0986: real time    0.0992
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1274: real time    0.1284

 eigenvalue-minimisations  :   764
 total energy-change (2. order) : 0.8884854E-05  (-0.4070977E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4445487 magnetization 

 Broyden mixing:
  rms(total) = 0.10639E-02    rms(broyden)= 0.10639E-02
  rms(prec ) = 0.14461E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4339
  2.1264  1.3465  1.3465  0.9161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.44071059
  Ewald energy   TEWEN  =     -1541.57390748
  -Hartree energ DENC   =      -367.31622652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.49077353
  PAW double counting   =      3583.51657479    -3592.21022828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.16166776
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06073858 eV

  energy without entropy =      -81.06073858  energy(sigma->0) =      -81.06073858


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




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


    POTLOK:  cpu time    0.0137: real time    0.0141
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1027: real time    0.1034
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1315: real time    0.1326

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.2696681E-06  (-0.2899007E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4445134 magnetization 

 Broyden mixing:
  rms(total) = 0.65516E-03    rms(broyden)= 0.65516E-03
  rms(prec ) = 0.97185E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4970
  2.4317  1.6971  1.4209  0.9676  0.9676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.44071059
  Ewald energy   TEWEN  =     -1541.57390748
  -Hartree energ DENC   =      -367.32389483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.49095459
  PAW double counting   =      3583.39256876    -3592.08746732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.15293571
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06073885 eV

  energy without entropy =      -81.06073885  energy(sigma->0) =      -81.06073885


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




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


    POTLOK:  cpu time    0.0138: real time    0.0149
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1148: real time    0.1155
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1435: real time    0.1453

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.5757465E-07  (-0.5567093E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444718 magnetization 

 Broyden mixing:
  rms(total) = 0.31928E-03    rms(broyden)= 0.31928E-03
  rms(prec ) = 0.43066E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6033
  2.3950  2.3950  1.6624  1.0079  1.0797  1.0797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.44071059
  Ewald energy   TEWEN  =     -1541.57390748
  -Hartree energ DENC   =      -367.32527210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.49092109
  PAW double counting   =      3583.41221476    -3592.10768182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.15095650
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06073891 eV

  energy without entropy =      -81.06073891  energy(sigma->0) =      -81.06073891


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




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


    POTLOK:  cpu time    0.0135: real time    0.0138
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1037: real time    0.1041
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1326: real time    0.1334

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1170151E-06  (-0.4571770E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444428 magnetization 

 Broyden mixing:
  rms(total) = 0.69748E-04    rms(broyden)= 0.69747E-04
  rms(prec ) = 0.12228E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5254
  2.4592  2.4592  1.6364  1.0651  1.0651  0.9964  0.9964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.44071059
  Ewald energy   TEWEN  =     -1541.57390748
  -Hartree energ DENC   =      -367.33075317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.49131498
  PAW double counting   =      3583.08702483    -3591.78251179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.14584953
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06073903 eV

  energy without entropy =      -81.06073903  energy(sigma->0) =      -81.06073903


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




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


    POTLOK:  cpu time    0.0137: real time    0.0139
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.0688: real time    0.0689
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0840: real time    0.0844

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5947641E-08  (-0.1828776E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444428 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.44071059
  Ewald energy   TEWEN  =     -1541.57390748
  -Hartree energ DENC   =      -367.33016085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.49127012
  PAW double counting   =      3583.08183416    -3591.77734479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.14637333
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06073903 eV

  energy without entropy =      -81.06073903  energy(sigma->0) =      -81.06073903


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2109       2 -50.2109       3 -50.2109       4 -50.2109       5 -31.9752
       6 -31.9752       7 -31.9752       8 -31.9752       9 -63.0084      10 -63.0084
      11 -63.0084      12 -63.0084
 
 
 
 E-fermi :   6.6204     XC(G=0): -11.8783     alpha+bet :-13.3158


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9250      2.00000
      2     -11.5084      2.00000
      3     -11.5084      2.00000
      4     -11.5084      2.00000
      5      -5.9648      2.00000
      6      -5.9648      2.00000
      7      -5.9648      2.00000
      8      -3.6371      2.00000
      9      -3.6371      2.00000
     10      -3.6371      2.00000
     11      -2.0648      2.00000
     12      -2.0648      2.00000
     13      -0.0573      2.00000
     14       1.0988      2.00000
     15       1.0988      2.00000
     16       1.0988      2.00000
     17       3.8545      2.00000
     18       3.8545      2.00000
     19       3.8545      2.00000
     20       6.5165      2.00000
     21      11.2158      0.00000
     22      11.2158      0.00000
     23      11.2158      0.00000
     24      13.2922      0.00000
     25      14.0230      0.00000
     26      14.0230      0.00000
     27      14.0230      0.00000
     28      15.0932      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5602      2.00000
      2     -13.0420      2.00000
      3     -11.1820      2.00000
      4     -10.3469      2.00000
      5      -7.5639      2.00000
      6      -6.6176      2.00000
      7      -4.7110      2.00000
      8      -3.8364      2.00000
      9      -3.6618      2.00000
     10      -2.4321      2.00000
     11      -2.2265      2.00000
     12      -1.6082      2.00000
     13      -0.4079      2.00000
     14       0.5952      2.00000
     15       1.1057      2.00000
     16       1.3208      2.00000
     17       3.4799      2.00000
     18       4.2128      2.00000
     19       4.2316      2.00000
     20       6.1721      2.00000
     21      10.1661      0.00000
     22      12.0527      0.00000
     23      12.5066      0.00000
     24      13.5131      0.00000
     25      14.6583      0.00000
     26      14.8541      0.00000
     27      15.0911      0.00000
     28      15.2620      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5268      2.00000
      2     -14.5268      2.00000
      3     -10.3909      2.00000
      4     -10.3909      2.00000
      5      -7.7212      2.00000
      6      -7.7212      2.00000
      7      -4.2353      2.00000
      8      -4.2353      2.00000
      9      -2.8365      2.00000
     10      -2.8365      2.00000
     11      -1.3428      2.00000
     12      -1.3428      2.00000
     13      -0.2252      2.00000
     14      -0.2252      2.00000
     15       1.1171      2.00000
     16       1.1171      2.00000
     17       3.8755      2.00000
     18       3.8755      2.00000
     19       5.2672      2.00000
     20       5.2672      2.00000
     21      10.9137      0.00000
     22      10.9137      0.00000
     23      14.2414      0.00000
     24      14.2414      0.00000
     25      14.8575      0.00000
     26      14.8575      0.00000
     27      16.2595      0.00000
     28      16.2595      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2119      2.00000
      2     -13.2272      2.00000
      3     -11.6508      2.00000
      4     -10.2039      2.00000
      5      -8.0046      2.00000
      6      -6.5121      2.00000
      7      -4.4155      2.00000
      8      -4.2401      2.00000
      9      -3.3170      2.00000
     10      -2.5072      2.00000
     11      -1.9062      2.00000
     12      -1.5879      2.00000
     13      -0.4005      2.00000
     14       0.4432      2.00000
     15       0.8405      2.00000
     16       1.7658      2.00000
     17       3.4616      2.00000
     18       4.1664      2.00000
     19       4.7828      2.00000
     20       6.0905      2.00000
     21      10.4322      0.00000
     22      12.4137      0.00000
     23      12.8086      0.00000
     24      13.8226      0.00000
     25      14.2896      0.00000
     26      14.8122      0.00000
     27      15.1681      0.00000
     28      16.5027      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2627      2.00000
      2     -14.2627      2.00000
      3     -11.0890      2.00000
      4     -11.0890      2.00000
      5      -7.3435      2.00000
      6      -7.3435      2.00000
      7      -4.1002      2.00000
      8      -4.1002      2.00000
      9      -3.1605      2.00000
     10      -3.1605      2.00000
     11      -1.5399      2.00000
     12      -1.5399      2.00000
     13      -0.0117      2.00000
     14      -0.0117      2.00000
     15       1.4202      2.00000
     16       1.4202      2.00000
     17       4.0348      2.00000
     18       4.0348      2.00000
     19       5.4453      2.00000
     20       5.4453      2.00000
     21      11.4742      0.00000
     22      11.4742      0.00000
     23      13.5686      0.00000
     24      13.5686      0.00000
     25      14.9426      0.00000
     26      14.9426      0.00000
     27      15.9819      0.00000
     28      15.9819      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2628      2.00000
      2     -14.2628      2.00000
      3     -11.0883      2.00000
      4     -11.0883      2.00000
      5      -7.3517      2.00000
      6      -7.3517      2.00000
      7      -4.0503      2.00000
      8      -4.0503      2.00000
      9      -3.1265      2.00000
     10      -3.1265      2.00000
     11      -1.7877      2.00000
     12      -1.7877      2.00000
     13       0.3111      2.00000
     14       0.3111      2.00000
     15       1.2878      2.00000
     16       1.2878      2.00000
     17       3.9689      2.00000
     18       3.9689      2.00000
     19       5.5014      2.00000
     20       5.5014      2.00000
     21      11.4089      0.00000
     22      11.4089      0.00000
     23      14.0602      0.00000
     24      14.0602      0.00000
     25      14.5873      0.00000
     26      14.5873      0.00000
     27      15.4052      0.00000
     28      15.4052      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8865      2.00000
      2     -13.8865      2.00000
      3     -11.8122      2.00000
      4     -11.8122      2.00000
      5      -6.9714      2.00000
      6      -6.9714      2.00000
      7      -4.2120      2.00000
      8      -4.2120      2.00000
      9      -2.7493      2.00000
     10      -2.7493      2.00000
     11      -2.6744      2.00000
     12      -2.6744      2.00000
     13       1.2286      2.00000
     14       1.2286      2.00000
     15       1.2710      2.00000
     16       1.2710      2.00000
     17       3.9934      2.00000
     18       3.9934      2.00000
     19       5.5934      2.00000
     20       5.5934      2.00000
     21      12.2213      0.00000
     22      12.2213      0.00000
     23      13.4244      0.00000
     24      13.4244      0.00000
     25      14.4554      0.00000
     26      14.4554      0.00000
     27      14.8169      0.00000
     28      14.8169      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8774      2.00000
      2     -13.2168      2.00000
      3     -11.9563      2.00000
      4     -10.5435      2.00000
      5      -8.0779      2.00000
      6      -6.6335      2.00000
      7      -4.9534      2.00000
      8      -3.8471      2.00000
      9      -3.6929      2.00000
     10      -1.9791      2.00000
     11      -1.5319      2.00000
     12      -0.9977      2.00000
     13      -0.4617      2.00000
     14      -0.2163      2.00000
     15       1.5525      2.00000
     16       1.6471      2.00000
     17       3.5692      2.00000
     18       4.1737      2.00000
     19       4.9885      2.00000
     20       6.0055      2.00000
     21      10.8493      0.00000
     22      12.2442      0.00000
     23      12.6678      0.00000
     24      14.1465      0.00000
     25      14.5015      0.00000
     26      15.2590      0.00000
     27      15.5807      0.00000
     28      16.0771      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -13.9918      2.00000
      2     -13.9918      2.00000
      3     -11.4920      2.00000
      4     -11.4920      2.00000
      5      -7.4496      2.00000
      6      -7.4496      2.00000
      7      -4.7086      2.00000
      8      -4.7086      2.00000
      9      -2.7474      2.00000
     10      -2.7474      2.00000
     11      -0.9483      2.00000
     12      -0.9483      2.00000
     13       0.1822      2.00000
     14       0.1822      2.00000
     15       1.4026      2.00000
     16       1.4026      2.00000
     17       4.0296      2.00000
     18       4.0296      2.00000
     19       5.4758      2.00000
     20       5.4758      2.00000
     21      11.8102      0.00000
     22      11.8102      0.00000
     23      13.3145      0.00000
     24      13.3145      0.00000
     25      14.7693      0.00000
     26      14.7693      0.00000
     27      15.5976      0.00000
     28      15.5976      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5846      2.00000
      2     -13.5846      2.00000
      3     -12.0587      2.00000
      4     -12.0587      2.00000
      5      -7.2988      2.00000
      6      -7.2988      2.00000
      7      -5.5268      2.00000
      8      -5.5268      2.00000
      9      -1.5706      2.00000
     10      -1.5706      2.00000
     11      -1.5271      2.00000
     12      -1.5271      2.00000
     13       0.9890      2.00000
     14       0.9890      2.00000
     15       1.2373      2.00000
     16       1.2373      2.00000
     17       4.0879      2.00000
     18       4.0879      2.00000
     19       5.3342      2.00000
     20       5.3342      2.00000
     21      12.1640      0.00000
     22      12.1640      0.00000
     23      13.3053      0.00000
     24      13.3053      0.00000
     25      14.7107      0.00000
     26      14.7107      0.00000
     27      14.9817      0.00000
     28      14.9817      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8135      2.00000
      2     -12.8135      2.00000
      3     -12.8135      2.00000
      4     -12.8135      2.00000
      5      -6.9229      2.00000
      6      -6.9229      2.00000
      7      -6.9229      2.00000
      8      -6.9229      2.00000
      9      -0.4424      2.00000
     10      -0.4424      2.00000
     11      -0.4424      2.00000
     12      -0.4424      2.00000
     13       0.7468      2.00000
     14       0.7468      2.00000
     15       0.7468      2.00000
     16       0.7469      2.00000
     17       4.6073      2.00000
     18       4.6073      2.00000
     19       4.6073      2.00000
     20       4.6073      2.00000
     21      12.6764      0.00000
     22      12.6764      0.00000
     23      12.6764      0.00000
     24      12.6764      0.00000
     25      15.3161      0.00000
     26      15.3161      0.00000
     27      15.3161      0.00000
     28      15.3161      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
  9.717  12.911   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.911  17.153   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.924   0.003   0.003   7.690  -0.006  -0.006
  0.003   0.004   0.003  -3.924   0.003  -0.006   7.690  -0.006
  0.003   0.004   0.003   0.003  -3.924  -0.006  -0.006   7.690
 -0.008  -0.011   7.690  -0.006  -0.006 -17.180   0.013   0.013
 -0.008  -0.011  -0.006   7.690  -0.006   0.013 -17.180   0.013
 -0.008  -0.011  -0.006  -0.006   7.690   0.013   0.013 -17.180
 total augmentation occupancy for first ion, spin component:           1
  7.378  -3.281  -0.049  -0.049  -0.049   0.003   0.003   0.003
 -3.281   1.553  -0.018  -0.018  -0.018  -0.005  -0.005  -0.005
 -0.049  -0.018   1.536   0.083   0.083   0.135  -0.005  -0.005
 -0.049  -0.018   0.083   1.536   0.083  -0.005   0.135  -0.005
 -0.049  -0.018   0.083   0.083   1.536  -0.005  -0.005   0.135
  0.003  -0.005   0.135  -0.005  -0.005   0.014  -0.002  -0.002
  0.003  -0.005  -0.005   0.135  -0.005  -0.002   0.014  -0.002
  0.003  -0.005  -0.005  -0.005   0.135  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0128: real time    0.0128
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0134: real time    0.0134
    STRESS:  cpu time    0.0493: real time    0.0495
    FORCOR:  cpu time    0.0151: real time    0.0151
    FORHAR:  cpu time    0.0048: real time    0.0048
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.58296

 E6    (eV) :    -1.1834
 E8    (eV) :    -0.3996
 % E8        : 25.24
    FORVDW:  cpu time    0.1569: real time    0.1579

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.44071   110.44071   110.44071
  Ewald    -513.85863  -513.85863  -513.85863    -0.00000    -0.00000    -0.00000
  Hartree   122.44309   122.44309   122.44309    -0.00000    -0.00000    -0.00000
  E(xc)    -160.58595  -160.58595  -160.58595     0.00000     0.00000     0.00000
  Local    -173.89067  -173.89067  -173.89067     0.00000     0.00000     0.00000
  n-local   -80.99729   -80.42858   -80.11897     0.08277     0.05374     0.02304
  augment     3.51861     3.51861     3.51861     0.00000     0.00000     0.00000
  Kinetic   698.56245   694.68532   689.16682    -0.82268    -0.57281    -0.26813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61831    -1.61831    -1.61831    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.07211     0.07211     0.07211     0.00000     0.00000     0.00000
  in kB       1.79123     1.79123     1.79123     0.00000     0.00000     0.00000
  external pressure =        1.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.50
      direct lattice vectors                 reciprocal lattice vectors
     4.010408605  0.000000000  0.000000000     0.249351151 -0.000000000 -0.000000000
     0.000000000  4.010408605 -0.000000000    -0.000000000  0.249351151  0.000000000
     0.000000000  0.000000000  4.010408605    -0.000000000  0.000000000  0.249351151

  length of vectors
     4.010408605  4.010408605  4.010408605     0.249351151  0.249351151  0.249351151


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.178E+02 0.178E+02 0.178E+02   -.204E+02 -.204E+02 -.204E+02   0.272E+01 0.272E+01 0.272E+01   0.345E-04 0.345E-04 0.345E-04
   -.178E+02 -.178E+02 0.178E+02   0.204E+02 0.204E+02 -.204E+02   -.272E+01 -.272E+01 0.272E+01   -.345E-04 -.345E-04 0.345E-04
   -.178E+02 0.178E+02 -.178E+02   0.204E+02 -.204E+02 0.204E+02   -.272E+01 0.272E+01 -.272E+01   -.345E-04 0.345E-04 -.345E-04
   0.178E+02 -.178E+02 -.178E+02   -.204E+02 0.204E+02 0.204E+02   0.272E+01 -.272E+01 -.272E+01   0.345E-04 -.345E-04 -.345E-04
   0.207E+02 0.207E+02 0.207E+02   -.242E+02 -.242E+02 -.242E+02   0.348E+01 0.348E+01 0.348E+01   -.120E-04 -.120E-04 -.120E-04
   -.207E+02 -.207E+02 0.207E+02   0.242E+02 0.242E+02 -.242E+02   -.348E+01 -.348E+01 0.348E+01   0.120E-04 0.120E-04 -.120E-04
   -.207E+02 0.207E+02 -.207E+02   0.242E+02 -.242E+02 0.242E+02   -.348E+01 0.348E+01 -.348E+01   0.120E-04 -.120E-04 0.120E-04
   0.207E+02 -.207E+02 -.207E+02   -.242E+02 0.242E+02 0.242E+02   0.348E+01 -.348E+01 -.348E+01   -.120E-04 0.120E-04 0.120E-04
   0.175E+02 0.175E+02 0.175E+02   -.225E+02 -.225E+02 -.225E+02   0.501E+01 0.501E+01 0.501E+01   -.318E-04 -.318E-04 -.318E-04
   -.175E+02 -.175E+02 0.175E+02   0.225E+02 0.225E+02 -.225E+02   -.501E+01 -.501E+01 0.501E+01   0.318E-04 0.318E-04 -.318E-04
   -.175E+02 0.175E+02 -.175E+02   0.225E+02 -.225E+02 0.225E+02   -.501E+01 0.501E+01 -.501E+01   0.318E-04 -.318E-04 0.318E-04
   0.175E+02 -.175E+02 -.175E+02   -.225E+02 0.225E+02 0.225E+02   0.501E+01 -.501E+01 -.501E+01   -.318E-04 0.318E-04 0.318E-04
 -----------------------------------------------------------------------------------------------
   0.219E-05 0.217E-05 0.217E-05   -.711E-14 0.213E-13 0.178E-13   -.888E-15 0.266E-14 0.178E-14   -.807E-11 -.811E-11 -.804E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30213      0.30213      0.30213         0.044319      0.044319      0.044319
      1.70307      3.70828      2.30734        -0.044319     -0.044319      0.044319
      3.70828      2.30734      1.70307        -0.044319      0.044319     -0.044319
      2.30734      1.70307      3.70828         0.044319     -0.044319     -0.044319
      3.68285      3.68285      3.68285        -0.014383     -0.014383     -0.014383
      2.33277      0.32756      1.67764         0.014383      0.014383     -0.014383
      0.32756      1.67764      2.33277         0.014383     -0.014383      0.014383
      1.67764      2.33277      0.32756        -0.014383      0.014383      0.014383
      2.45509      2.45509      2.45509        -0.009167     -0.009167     -0.009167
      3.56052      1.55532      0.44988         0.009167      0.009167     -0.009167
      1.55532      0.44988      3.56052         0.009167     -0.009167      0.009167
      0.44988      3.56052      1.55532        -0.009167      0.009167      0.009167
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64369903 eV

  energy  without entropy=      -82.64369903  energy(sigma->0) =      -82.64369903
  enthalpy is  TOTEN    =       -82.64365878 eV   P V=        0.00004026

 d Force = 0.1408245E-02[ 0.411E-03, 0.241E-02]  d Energy = 0.5881847E-02-0.447E-02
 d Force =-0.1072439E+01[-0.107E+01,-0.107E+01]  d Ewald  = 0.3264332E+01-0.434E+01


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


    POTLOK:  cpu time    0.0166: real time    0.0167


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




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


    WAVPRE:  cpu time    0.0081: real time    0.0087
    FEWALD:  cpu time    0.0002: real time    0.0002
    GENKIN:  cpu time    0.0042: real time    0.0042
    ORTHCH:  cpu time    0.0060: real time    0.0060
     LOOP+:  cpu time    1.4186: real time    1.4305


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


    POTLOK:  cpu time    0.0141: real time    0.0147
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.0960: real time    0.0962
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0008: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1258: real time    0.1268

 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.2238456E-03  (-0.6471235E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443773 magnetization 

 Broyden mixing:
  rms(total) = 0.67828E-03    rms(broyden)= 0.67824E-03
  rms(prec ) = 0.13413E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42560824
  Ewald energy   TEWEN  =     -1541.52102813
  -Hartree energ DENC   =      -367.30278283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48435747
  PAW double counting   =      3583.09449285    -3591.79001824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.20482478
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06096287 eV

  energy without entropy =      -81.06096287  energy(sigma->0) =      -81.06096287


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.0975: real time    0.0978
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1264: real time    0.1270

 eigenvalue-minimisations  :   732
 total energy-change (2. order) : 0.9034754E-06  (-0.1939978E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443120 magnetization 

 Broyden mixing:
  rms(total) = 0.34194E-03    rms(broyden)= 0.34194E-03
  rms(prec ) = 0.57180E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6236
  1.6236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42560824
  Ewald energy   TEWEN  =     -1541.52102813
  -Hartree energ DENC   =      -367.32134718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48566440
  PAW double counting   =      3582.82338692    -3591.51886326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.18761550
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06096197 eV

  energy without entropy =      -81.06096197  energy(sigma->0) =      -81.06096197


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




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


    POTLOK:  cpu time    0.0137: real time    0.0146
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0995: real time    0.0997
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1283: real time    0.1295

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.1655389E-06  (-0.8007253E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442772 magnetization 

 Broyden mixing:
  rms(total) = 0.81551E-04    rms(broyden)= 0.81550E-04
  rms(prec ) = 0.16440E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3184
  1.3184  1.3184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42560824
  Ewald energy   TEWEN  =     -1541.52102813
  -Hartree energ DENC   =      -367.33278515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48648378
  PAW double counting   =      3582.46800796    -3591.16329933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.17718172
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06096180 eV

  energy without entropy =      -81.06096180  energy(sigma->0) =      -81.06096180


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.0981: real time    0.0983
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1271: real time    0.1276

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.3568357E-07  (-0.7458414E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442912 magnetization 

 Broyden mixing:
  rms(total) = 0.46258E-04    rms(broyden)= 0.46258E-04
  rms(prec ) = 0.77468E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5008
  2.2205  1.1409  1.1409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42560824
  Ewald energy   TEWEN  =     -1541.52102813
  -Hartree energ DENC   =      -367.33126991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48639795
  PAW double counting   =      3582.41760443    -3591.11279479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.17871212
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06096177 eV

  energy without entropy =      -81.06096177  energy(sigma->0) =      -81.06096177


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.0592: real time    0.0594
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.0881: real time    0.0885

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2903516E-07  (-0.9783553E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442880 magnetization 

 Broyden mixing:
  rms(total) = 0.15221E-04    rms(broyden)= 0.15221E-04
  rms(prec ) = 0.20664E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4553
  2.1666  1.3439  1.3439  0.9669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42560824
  Ewald energy   TEWEN  =     -1541.52102813
  -Hartree energ DENC   =      -367.33307273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48653892
  PAW double counting   =      3582.34725624    -3591.04238024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.17711660
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06096174 eV

  energy without entropy =      -81.06096174  energy(sigma->0) =      -81.06096174


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.0586: real time    0.0587
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.0876: real time    0.0880

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.1078479E-07  (-0.1130663E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442887 magnetization 

 Broyden mixing:
  rms(total) = 0.97248E-05    rms(broyden)= 0.97247E-05
  rms(prec ) = 0.14314E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5217
  2.3775  1.9415  1.2852  1.0021  1.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42560824
  Ewald energy   TEWEN  =     -1541.52102813
  -Hartree energ DENC   =      -367.33301265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48653996
  PAW double counting   =      3582.34624348    -3591.04134634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.17719883
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06096173 eV

  energy without entropy =      -81.06096173  energy(sigma->0) =      -81.06096173


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




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


    POTLOK:  cpu time    0.0138: real time    0.0140
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0588: real time    0.0590
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0740: real time    0.0744

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.5621359E-08  (-0.1225718E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442887 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42560824
  Ewald energy   TEWEN  =     -1541.52102813
  -Hartree energ DENC   =      -367.33295486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48653834
  PAW double counting   =      3582.34677437    -3591.04186855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.17726369
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06096172 eV

  energy without entropy =      -81.06096172  energy(sigma->0) =      -81.06096172


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2126       2 -50.2126       3 -50.2126       4 -50.2126       5 -31.9761
       6 -31.9761       7 -31.9761       8 -31.9761       9 -63.0099      10 -63.0099
      11 -63.0099      12 -63.0099
 
 
 
 E-fermi :   6.6185     XC(G=0): -11.8777     alpha+bet :-13.3140


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9249      2.00000
      2     -11.5088      2.00000
      3     -11.5088      2.00000
      4     -11.5088      2.00000
      5      -5.9655      2.00000
      6      -5.9655      2.00000
      7      -5.9655      2.00000
      8      -3.6375      2.00000
      9      -3.6375      2.00000
     10      -3.6375      2.00000
     11      -2.0653      2.00000
     12      -2.0653      2.00000
     13      -0.0588      2.00000
     14       1.0978      2.00000
     15       1.0978      2.00000
     16       1.0978      2.00000
     17       3.8532      2.00000
     18       3.8532      2.00000
     19       3.8532      2.00000
     20       6.5148      2.00000
     21      11.2136      0.00000
     22      11.2136      0.00000
     23      11.2136      0.00000
     24      13.2886      0.00000
     25      14.0204      0.00000
     26      14.0204      0.00000
     27      14.0204      0.00000
     28      15.0913      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5601      2.00000
      2     -13.0422      2.00000
      3     -11.1824      2.00000
      4     -10.3474      2.00000
      5      -7.5645      2.00000
      6      -6.6183      2.00000
      7      -4.7116      2.00000
      8      -3.8370      2.00000
      9      -3.6621      2.00000
     10      -2.4325      2.00000
     11      -2.2270      2.00000
     12      -1.6088      2.00000
     13      -0.4092      2.00000
     14       0.5942      2.00000
     15       1.1045      2.00000
     16       1.3197      2.00000
     17       3.4787      2.00000
     18       4.2115      2.00000
     19       4.2303      2.00000
     20       6.1705      2.00000
     21      10.1642      0.00000
     22      12.0504      0.00000
     23      12.5038      0.00000
     24      13.5105      0.00000
     25      14.6555      0.00000
     26      14.8520      0.00000
     27      15.0884      0.00000
     28      15.2589      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5268      2.00000
      2     -14.5268      2.00000
      3     -10.3914      2.00000
      4     -10.3914      2.00000
      5      -7.7217      2.00000
      6      -7.7217      2.00000
      7      -4.2357      2.00000
      8      -4.2357      2.00000
      9      -2.8370      2.00000
     10      -2.8370      2.00000
     11      -1.3435      2.00000
     12      -1.3435      2.00000
     13      -0.2263      2.00000
     14      -0.2263      2.00000
     15       1.1159      2.00000
     16       1.1159      2.00000
     17       3.8744      2.00000
     18       3.8744      2.00000
     19       5.2657      2.00000
     20       5.2657      2.00000
     21      10.9115      0.00000
     22      10.9115      0.00000
     23      14.2385      0.00000
     24      14.2385      0.00000
     25      14.8551      0.00000
     26      14.8551      0.00000
     27      16.2567      0.00000
     28      16.2567      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2119      2.00000
      2     -13.2274      2.00000
      3     -11.6512      2.00000
      4     -10.2044      2.00000
      5      -8.0051      2.00000
      6      -6.5127      2.00000
      7      -4.4162      2.00000
      8      -4.2405      2.00000
      9      -3.3175      2.00000
     10      -2.5076      2.00000
     11      -1.9067      2.00000
     12      -1.5884      2.00000
     13      -0.4018      2.00000
     14       0.4422      2.00000
     15       0.8394      2.00000
     16       1.7646      2.00000
     17       3.4604      2.00000
     18       4.1652      2.00000
     19       4.7814      2.00000
     20       6.0889      2.00000
     21      10.4303      0.00000
     22      12.4112      0.00000
     23      12.8057      0.00000
     24      13.8200      0.00000
     25      14.2871      0.00000
     26      14.8094      0.00000
     27      15.1654      0.00000
     28      16.5000      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2628      2.00000
      2     -14.2628      2.00000
      3     -11.0894      2.00000
      4     -11.0894      2.00000
      5      -7.3440      2.00000
      6      -7.3440      2.00000
      7      -4.1007      2.00000
      8      -4.1007      2.00000
      9      -3.1610      2.00000
     10      -3.1610      2.00000
     11      -1.5404      2.00000
     12      -1.5404      2.00000
     13      -0.0128      2.00000
     14      -0.0128      2.00000
     15       1.4190      2.00000
     16       1.4190      2.00000
     17       4.0336      2.00000
     18       4.0336      2.00000
     19       5.4438      2.00000
     20       5.4438      2.00000
     21      11.4721      0.00000
     22      11.4721      0.00000
     23      13.5659      0.00000
     24      13.5659      0.00000
     25      14.9399      0.00000
     26      14.9399      0.00000
     27      15.9790      0.00000
     28      15.9790      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2629      2.00000
      2     -14.2629      2.00000
      3     -11.0887      2.00000
      4     -11.0887      2.00000
      5      -7.3523      2.00000
      6      -7.3523      2.00000
      7      -4.0508      2.00000
      8      -4.0508      2.00000
      9      -3.1270      2.00000
     10      -3.1270      2.00000
     11      -1.7883      2.00000
     12      -1.7883      2.00000
     13       0.3100      2.00000
     14       0.3100      2.00000
     15       1.2867      2.00000
     16       1.2867      2.00000
     17       3.9676      2.00000
     18       3.9676      2.00000
     19       5.4998      2.00000
     20       5.4998      2.00000
     21      11.4068      0.00000
     22      11.4068      0.00000
     23      14.0578      0.00000
     24      14.0578      0.00000
     25      14.5844      0.00000
     26      14.5844      0.00000
     27      15.4024      0.00000
     28      15.4024      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8866      2.00000
      2     -13.8866      2.00000
      3     -11.8125      2.00000
      4     -11.8125      2.00000
      5      -6.9719      2.00000
      6      -6.9719      2.00000
      7      -4.2128      2.00000
      8      -4.2128      2.00000
      9      -2.7499      2.00000
     10      -2.7499      2.00000
     11      -2.6747      2.00000
     12      -2.6747      2.00000
     13       1.2274      2.00000
     14       1.2274      2.00000
     15       1.2699      2.00000
     16       1.2699      2.00000
     17       3.9921      2.00000
     18       3.9921      2.00000
     19       5.5919      2.00000
     20       5.5919      2.00000
     21      12.2194      0.00000
     22      12.2194      0.00000
     23      13.4217      0.00000
     24      13.4217      0.00000
     25      14.4522      0.00000
     26      14.4522      0.00000
     27      14.8144      0.00000
     28      14.8144      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8774      2.00000
      2     -13.2171      2.00000
      3     -11.9566      2.00000
      4     -10.5440      2.00000
      5      -8.0783      2.00000
      6      -6.6341      2.00000
      7      -4.9540      2.00000
      8      -3.8475      2.00000
      9      -3.6935      2.00000
     10      -1.9797      2.00000
     11      -1.5324      2.00000
     12      -0.9983      2.00000
     13      -0.4628      2.00000
     14      -0.2175      2.00000
     15       1.5513      2.00000
     16       1.6458      2.00000
     17       3.5681      2.00000
     18       4.1723      2.00000
     19       4.9871      2.00000
     20       6.0039      2.00000
     21      10.8474      0.00000
     22      12.2418      0.00000
     23      12.6651      0.00000
     24      14.1439      0.00000
     25      14.4988      0.00000
     26      15.2559      0.00000
     27      15.5783      0.00000
     28      16.0734      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -13.9919      2.00000
      2     -13.9919      2.00000
      3     -11.4924      2.00000
      4     -11.4924      2.00000
      5      -7.4500      2.00000
      6      -7.4500      2.00000
      7      -4.7091      2.00000
      8      -4.7091      2.00000
      9      -2.7479      2.00000
     10      -2.7479      2.00000
     11      -0.9490      2.00000
     12      -0.9490      2.00000
     13       0.1811      2.00000
     14       0.1811      2.00000
     15       1.4014      2.00000
     16       1.4014      2.00000
     17       4.0284      2.00000
     18       4.0284      2.00000
     19       5.4743      2.00000
     20       5.4743      2.00000
     21      11.8080      0.00000
     22      11.8080      0.00000
     23      13.3120      0.00000
     24      13.3120      0.00000
     25      14.7666      0.00000
     26      14.7666      0.00000
     27      15.5947      0.00000
     28      15.5947      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5847      2.00000
      2     -13.5847      2.00000
      3     -12.0590      2.00000
      4     -12.0590      2.00000
      5      -7.2992      2.00000
      6      -7.2992      2.00000
      7      -5.5272      2.00000
      8      -5.5272      2.00000
      9      -1.5714      2.00000
     10      -1.5714      2.00000
     11      -1.5277      2.00000
     12      -1.5277      2.00000
     13       0.9879      2.00000
     14       0.9879      2.00000
     15       1.2360      2.00000
     16       1.2360      2.00000
     17       4.0866      2.00000
     18       4.0866      2.00000
     19       5.3327      2.00000
     20       5.3327      2.00000
     21      12.1618      0.00000
     22      12.1618      0.00000
     23      13.3028      0.00000
     24      13.3028      0.00000
     25      14.7081      0.00000
     26      14.7081      0.00000
     27      14.9787      0.00000
     28      14.9787      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8138      2.00000
      2     -12.8138      2.00000
      3     -12.8138      2.00000
      4     -12.8138      2.00000
      5      -6.9232      2.00000
      6      -6.9232      2.00000
      7      -6.9232      2.00000
      8      -6.9232      2.00000
      9      -0.4431      2.00000
     10      -0.4431      2.00000
     11      -0.4431      2.00000
     12      -0.4431      2.00000
     13       0.7456      2.00000
     14       0.7456      2.00000
     15       0.7456      2.00000
     16       0.7456      2.00000
     17       4.6060      2.00000
     18       4.6060      2.00000
     19       4.6060      2.00000
     20       4.6060      2.00000
     21      12.6741      0.00000
     22      12.6741      0.00000
     23      12.6741      0.00000
     24      12.6741      0.00000
     25      15.3135      0.00000
     26      15.3135      0.00000
     27      15.3135      0.00000
     28      15.3135      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
  9.717  12.911   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.911  17.153   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.924   0.003   0.003   7.690  -0.006  -0.006
  0.003   0.004   0.003  -3.924   0.003  -0.006   7.690  -0.006
  0.003   0.004   0.003   0.003  -3.924  -0.006  -0.006   7.690
 -0.008  -0.011   7.690  -0.006  -0.006 -17.181   0.013   0.013
 -0.008  -0.011  -0.006   7.690  -0.006   0.013 -17.181   0.013
 -0.008  -0.011  -0.006  -0.006   7.690   0.013   0.013 -17.181
 total augmentation occupancy for first ion, spin component:           1
  7.377  -3.280  -0.049  -0.049  -0.049   0.003   0.003   0.003
 -3.280   1.553  -0.018  -0.018  -0.018  -0.005  -0.005  -0.005
 -0.049  -0.018   1.536   0.083   0.083   0.135  -0.005  -0.005
 -0.049  -0.018   0.083   1.536   0.083  -0.005   0.135  -0.005
 -0.049  -0.018   0.083   0.083   1.536  -0.005  -0.005   0.135
  0.003  -0.005   0.135  -0.005  -0.005   0.014  -0.002  -0.002
  0.003  -0.005  -0.005   0.135  -0.005  -0.002   0.014  -0.002
  0.003  -0.005  -0.005  -0.005   0.135  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0127: real time    0.0128
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0133: real time    0.0134
    STRESS:  cpu time    0.0497: real time    0.0498
    FORCOR:  cpu time    0.0151: real time    0.0152
    FORHAR:  cpu time    0.0048: real time    0.0048
    MIXING:  cpu time    0.0020: real time    0.0020
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.58274

 E6    (eV) :    -1.1832
 E8    (eV) :    -0.3995
 % E8        : 25.24
    FORVDW:  cpu time    0.1567: real time    0.1574

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.42561   110.42561   110.42561
  Ewald    -513.84100  -513.84100  -513.84100    -0.00000    -0.00000    -0.00000
  Hartree   122.44425   122.44425   122.44425    -0.00000    -0.00000    -0.00000
  E(xc)    -160.58136  -160.58136  -160.58136     0.00000     0.00000     0.00000
  Local    -173.89747  -173.89747  -173.89747     0.00000     0.00000     0.00000
  n-local   -80.98828   -80.41981   -80.10978     0.08280     0.05375     0.02305
  augment     3.51876     3.51876     3.51876     0.00000     0.00000     0.00000
  Kinetic   698.53218   694.65578   689.13672    -0.82266    -0.57289    -0.26815
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61808    -1.61808    -1.61808    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.05297     0.05297     0.05297     0.00000     0.00000     0.00000
  in kB       1.31558     1.31558     1.31558     0.00000     0.00000     0.00000
  external pressure =        1.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.51
      direct lattice vectors                 reciprocal lattice vectors
     4.010591424  0.000000000  0.000000000     0.249339784 -0.000000000 -0.000000000
     0.000000000  4.010591424 -0.000000000    -0.000000000  0.249339784  0.000000000
     0.000000000  0.000000000  4.010591424    -0.000000000  0.000000000  0.249339784

  length of vectors
     4.010591424  4.010591424  4.010591424     0.249339784  0.249339784  0.249339784


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.178E+02 0.178E+02 0.178E+02   -.204E+02 -.204E+02 -.204E+02   0.272E+01 0.272E+01 0.272E+01   0.571E-05 0.571E-05 0.571E-05
   -.178E+02 -.178E+02 0.178E+02   0.204E+02 0.204E+02 -.204E+02   -.272E+01 -.272E+01 0.272E+01   -.571E-05 -.571E-05 0.571E-05
   -.178E+02 0.178E+02 -.178E+02   0.204E+02 -.204E+02 0.204E+02   -.272E+01 0.272E+01 -.272E+01   -.571E-05 0.571E-05 -.571E-05
   0.178E+02 -.178E+02 -.178E+02   -.204E+02 0.204E+02 0.204E+02   0.272E+01 -.272E+01 -.272E+01   0.571E-05 -.571E-05 -.571E-05
   0.207E+02 0.207E+02 0.207E+02   -.242E+02 -.242E+02 -.242E+02   0.348E+01 0.348E+01 0.348E+01   -.315E-06 -.315E-06 -.315E-06
   -.207E+02 -.207E+02 0.207E+02   0.242E+02 0.242E+02 -.242E+02   -.348E+01 -.348E+01 0.348E+01   0.315E-06 0.315E-06 -.315E-06
   -.207E+02 0.207E+02 -.207E+02   0.242E+02 -.242E+02 0.242E+02   -.348E+01 0.348E+01 -.348E+01   0.315E-06 -.315E-06 0.315E-06
   0.207E+02 -.207E+02 -.207E+02   -.242E+02 0.242E+02 0.242E+02   0.348E+01 -.348E+01 -.348E+01   -.315E-06 0.315E-06 0.315E-06
   0.175E+02 0.175E+02 0.175E+02   -.225E+02 -.225E+02 -.225E+02   0.501E+01 0.501E+01 0.501E+01   -.234E-05 -.234E-05 -.234E-05
   -.175E+02 -.175E+02 0.175E+02   0.225E+02 0.225E+02 -.225E+02   -.501E+01 -.501E+01 0.501E+01   0.234E-05 0.234E-05 -.234E-05
   -.175E+02 0.175E+02 -.175E+02   0.225E+02 -.225E+02 0.225E+02   -.501E+01 0.501E+01 -.501E+01   0.234E-05 -.234E-05 0.234E-05
   0.175E+02 -.175E+02 -.175E+02   -.225E+02 0.225E+02 0.225E+02   0.501E+01 -.501E+01 -.501E+01   -.234E-05 0.234E-05 0.234E-05
 -----------------------------------------------------------------------------------------------
   0.219E-05 0.217E-05 0.217E-05   0.000E+00 0.711E-14 0.142E-13   0.266E-14 -.266E-14 0.888E-15   0.396E-12 0.405E-12 0.355E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30212      0.30212      0.30212         0.044661      0.044661      0.044661
      1.70317      3.70847      2.30742        -0.044661     -0.044661      0.044661
      3.70847      2.30742      1.70317        -0.044661      0.044661     -0.044661
      2.30742      1.70317      3.70847         0.044661     -0.044661     -0.044661
      3.68299      3.68299      3.68299        -0.013358     -0.013358     -0.013358
      2.33290      0.32760      1.67769         0.013358      0.013358     -0.013358
      0.32760      1.67769      2.33290         0.013358     -0.013358      0.013358
      1.67769      2.33290      0.32760        -0.013358      0.013358      0.013358
      2.45519      2.45519      2.45519        -0.008535     -0.008535     -0.008535
      3.56070      1.55541      0.44989         0.008535      0.008535     -0.008535
      1.55541      0.44989      3.56070         0.008535     -0.008535      0.008535
      0.44989      3.56070      1.55541        -0.008535      0.008535      0.008535
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64370059 eV

  energy  without entropy=      -82.64370059  energy(sigma->0) =      -82.64370059
  enthalpy is  TOTEN    =       -82.64366032 eV   P V=        0.00004026

 d Force =-0.6921583E-05[-0.719E-05,-0.666E-05]  d Energy = 0.1548392E-05-0.847E-05
 d Force = 0.1739280E-01[ 0.174E-01, 0.174E-01]  d Ewald  =-0.5287935E-01 0.703E-01


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


    POTLOK:  cpu time    0.0167: real time    0.0167


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




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


    WAVPRE:  cpu time    0.0080: real time    0.0087
    FEWALD:  cpu time    0.0002: real time    0.0002
    GENKIN:  cpu time    0.0042: real time    0.0042
    ORTHCH:  cpu time    0.0061: real time    0.0061
     LOOP+:  cpu time    1.0559: real time    1.0625


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


    POTLOK:  cpu time    0.0140: real time    0.0147
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.0881: real time    0.0896
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1180: real time    0.1201

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.2153711E-03  (-0.1254253E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443270 magnetization 

 Broyden mixing:
  rms(total) = 0.25935E-02    rms(broyden)= 0.25930E-02
  rms(prec ) = 0.41751E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42558095
  Ewald energy   TEWEN  =     -1541.43327029
  -Hartree energ DENC   =      -367.43461198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48679163
  PAW double counting   =      3582.35171994    -3591.04681386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.16380604
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06117710 eV

  energy without entropy =      -81.06117710  energy(sigma->0) =      -81.06117710


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




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


    POTLOK:  cpu time    0.0153: real time    0.0155
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1205: real time    0.1209
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0138: real time    0.0139
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1523: real time    0.1530

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1187517E-04  (-0.1691732E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443891 magnetization 

 Broyden mixing:
  rms(total) = 0.16248E-02    rms(broyden)= 0.16247E-02
  rms(prec ) = 0.28587E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2685
  1.2685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42558095
  Ewald energy   TEWEN  =     -1541.43327029
  -Hartree energ DENC   =      -367.42951629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48540059
  PAW double counting   =      3582.28037565    -3590.97551065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.16748148
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06118897 eV

  energy without entropy =      -81.06118897  energy(sigma->0) =      -81.06118897


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




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


    POTLOK:  cpu time    0.0144: real time    0.0146
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1033: real time    0.1035
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0132: real time    0.0132
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1333: real time    0.1339

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.2580744E-05  (-0.6360308E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443092 magnetization 

 Broyden mixing:
  rms(total) = 0.70048E-03    rms(broyden)= 0.70047E-03
  rms(prec ) = 0.11399E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5762
  0.9357  2.2167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42558095
  Ewald energy   TEWEN  =     -1541.43327029
  -Hartree energ DENC   =      -367.43532578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48490270
  PAW double counting   =      3582.31260745    -3591.00775179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.16116219
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06118639 eV

  energy without entropy =      -81.06118639  energy(sigma->0) =      -81.06118639


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




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


    POTLOK:  cpu time    0.0137: real time    0.0139
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.1081: real time    0.1083
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1377: real time    0.1382

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.1383955E-06  (-0.2071810E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443017 magnetization 

 Broyden mixing:
  rms(total) = 0.18438E-03    rms(broyden)= 0.18438E-03
  rms(prec ) = 0.38531E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5043
  2.3612  1.0758  1.0758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42558095
  Ewald energy   TEWEN  =     -1541.43327029
  -Hartree energ DENC   =      -367.43111788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48405597
  PAW double counting   =      3582.36072188    -3591.05570419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.16468524
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06118625 eV

  energy without entropy =      -81.06118625  energy(sigma->0) =      -81.06118625


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.0994: real time    0.0997
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0129: real time    0.0129
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1286: real time    0.1292

 eigenvalue-minimisations  :   764
 total energy-change (2. order) : 0.7099402E-07  (-0.4355695E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443234 magnetization 

 Broyden mixing:
  rms(total) = 0.69286E-04    rms(broyden)= 0.69286E-04
  rms(prec ) = 0.10246E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4242
  2.3967  0.9105  1.1949  1.1949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42558095
  Ewald energy   TEWEN  =     -1541.43327029
  -Hartree energ DENC   =      -367.42586791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48374156
  PAW double counting   =      3582.42020993    -3591.11513100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.16968198
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06118618 eV

  energy without entropy =      -81.06118618  energy(sigma->0) =      -81.06118618


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.0830: real time    0.0832
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0984: real time    0.0989

 eigenvalue-minimisations  :   632
 total energy-change (2. order) : 0.6804612E-08  (-0.2952872E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443234 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42558095
  Ewald energy   TEWEN  =     -1541.43327029
  -Hartree energ DENC   =      -367.42540401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48372084
  PAW double counting   =      3582.44220058    -3591.13711710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.17012970
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06118618 eV

  energy without entropy =      -81.06118618  energy(sigma->0) =      -81.06118618


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2125       2 -50.2125       3 -50.2125       4 -50.2125       5 -31.9624
       6 -31.9624       7 -31.9624       8 -31.9624       9 -63.0116      10 -63.0116
      11 -63.0116      12 -63.0116
 
 
 
 E-fermi :   6.6166     XC(G=0): -11.8783     alpha+bet :-13.3140


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9269      2.00000
      2     -11.5122      2.00000
      3     -11.5122      2.00000
      4     -11.5122      2.00000
      5      -5.9646      2.00000
      6      -5.9646      2.00000
      7      -5.9646      2.00000
      8      -3.6382      2.00000
      9      -3.6382      2.00000
     10      -3.6382      2.00000
     11      -2.0691      2.00000
     12      -2.0691      2.00000
     13      -0.0437      2.00000
     14       1.1012      2.00000
     15       1.1012      2.00000
     16       1.1012      2.00000
     17       3.8520      2.00000
     18       3.8520      2.00000
     19       3.8520      2.00000
     20       6.5116      2.00000
     21      11.2175      0.00000
     22      11.2175      0.00000
     23      11.2175      0.00000
     24      13.2882      0.00000
     25      14.0231      0.00000
     26      14.0231      0.00000
     27      14.0231      0.00000
     28      15.0768      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5622      2.00000
      2     -13.0450      2.00000
      3     -11.1859      2.00000
      4     -10.3514      2.00000
      5      -7.5639      2.00000
      6      -6.6180      2.00000
      7      -4.7104      2.00000
      8      -3.8381      2.00000
      9      -3.6619      2.00000
     10      -2.4361      2.00000
     11      -2.2270      2.00000
     12      -1.6125      2.00000
     13      -0.3974      2.00000
     14       0.5981      2.00000
     15       1.1094      2.00000
     16       1.3238      2.00000
     17       3.4765      2.00000
     18       4.2110      2.00000
     19       4.2298      2.00000
     20       6.1686      2.00000
     21      10.1666      0.00000
     22      12.0538      0.00000
     23      12.5044      0.00000
     24      13.5151      0.00000
     25      14.6594      0.00000
     26      14.8381      0.00000
     27      15.0898      0.00000
     28      15.2607      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5292      2.00000
      2     -14.5292      2.00000
      3     -10.3955      2.00000
      4     -10.3955      2.00000
      5      -7.7213      2.00000
      6      -7.7213      2.00000
      7      -4.2346      2.00000
      8      -4.2346      2.00000
      9      -2.8407      2.00000
     10      -2.8407      2.00000
     11      -1.3424      2.00000
     12      -1.3424      2.00000
     13      -0.2199      2.00000
     14      -0.2199      2.00000
     15       1.1199      2.00000
     16       1.1199      2.00000
     17       3.8724      2.00000
     18       3.8724      2.00000
     19       5.2660      2.00000
     20       5.2660      2.00000
     21      10.9129      0.00000
     22      10.9129      0.00000
     23      14.2433      0.00000
     24      14.2433      0.00000
     25      14.8449      0.00000
     26      14.8449      0.00000
     27      16.2576      0.00000
     28      16.2576      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2141      2.00000
      2     -13.2303      2.00000
      3     -11.6542      2.00000
      4     -10.2087      2.00000
      5      -8.0042      2.00000
      6      -6.5127      2.00000
      7      -4.4155      2.00000
      8      -4.2408      2.00000
      9      -3.3174      2.00000
     10      -2.5101      2.00000
     11      -1.9093      2.00000
     12      -1.5902      2.00000
     13      -0.3911      2.00000
     14       0.4454      2.00000
     15       0.8451      2.00000
     16       1.7694      2.00000
     17       3.4585      2.00000
     18       4.1645      2.00000
     19       4.7815      2.00000
     20       6.0875      2.00000
     21      10.4308      0.00000
     22      12.4125      0.00000
     23      12.8069      0.00000
     24      13.8204      0.00000
     25      14.2857      0.00000
     26      14.8118      0.00000
     27      15.1619      0.00000
     28      16.4981      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2653      2.00000
      2     -14.2653      2.00000
      3     -11.0927      2.00000
      4     -11.0927      2.00000
      5      -7.3441      2.00000
      6      -7.3441      2.00000
      7      -4.0997      2.00000
      8      -4.0997      2.00000
      9      -3.1631      2.00000
     10      -3.1631      2.00000
     11      -1.5422      2.00000
     12      -1.5422      2.00000
     13      -0.0050      2.00000
     14      -0.0050      2.00000
     15       1.4229      2.00000
     16       1.4229      2.00000
     17       4.0335      2.00000
     18       4.0335      2.00000
     19       5.4427      2.00000
     20       5.4427      2.00000
     21      11.4706      0.00000
     22      11.4706      0.00000
     23      13.5652      0.00000
     24      13.5652      0.00000
     25      14.9424      0.00000
     26      14.9424      0.00000
     27      15.9787      0.00000
     28      15.9787      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2653      2.00000
      2     -14.2653      2.00000
      3     -11.0920      2.00000
      4     -11.0920      2.00000
      5      -7.3523      2.00000
      6      -7.3523      2.00000
      7      -4.0499      2.00000
      8      -4.0499      2.00000
      9      -3.1295      2.00000
     10      -3.1295      2.00000
     11      -1.7880      2.00000
     12      -1.7880      2.00000
     13       0.3155      2.00000
     14       0.3155      2.00000
     15       1.2914      2.00000
     16       1.2914      2.00000
     17       3.9668      2.00000
     18       3.9668      2.00000
     19       5.4996      2.00000
     20       5.4996      2.00000
     21      11.4055      0.00000
     22      11.4055      0.00000
     23      14.0537      0.00000
     24      14.0537      0.00000
     25      14.5865      0.00000
     26      14.5865      0.00000
     27      15.4034      0.00000
     28      15.4034      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8893      2.00000
      2     -13.8893      2.00000
      3     -11.8151      2.00000
      4     -11.8151      2.00000
      5      -6.9724      2.00000
      6      -6.9724      2.00000
      7      -4.2119      2.00000
      8      -4.2119      2.00000
      9      -2.7488      2.00000
     10      -2.7488      2.00000
     11      -2.6781      2.00000
     12      -2.6781      2.00000
     13       1.2368      2.00000
     14       1.2368      2.00000
     15       1.2717      2.00000
     16       1.2717      2.00000
     17       3.9920      2.00000
     18       3.9920      2.00000
     19       5.5904      2.00000
     20       5.5904      2.00000
     21      12.2118      0.00000
     22      12.2118      0.00000
     23      13.4226      0.00000
     24      13.4226      0.00000
     25      14.4565      0.00000
     26      14.4565      0.00000
     27      14.8138      0.00000
     28      14.8138      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8797      2.00000
      2     -13.2200      2.00000
      3     -11.9595      2.00000
      4     -10.5479      2.00000
      5      -8.0776      2.00000
      6      -6.6341      2.00000
      7      -4.9535      2.00000
      8      -3.8480      2.00000
      9      -3.6939      2.00000
     10      -1.9808      2.00000
     11      -1.5363      2.00000
     12      -1.0012      2.00000
     13      -0.4571      2.00000
     14      -0.2078      2.00000
     15       1.5560      2.00000
     16       1.6518      2.00000
     17       3.5660      2.00000
     18       4.1739      2.00000
     19       4.9858      2.00000
     20       6.0032      2.00000
     21      10.8461      0.00000
     22      12.2414      0.00000
     23      12.6626      0.00000
     24      14.1478      0.00000
     25      14.4967      0.00000
     26      15.2616      0.00000
     27      15.5702      0.00000
     28      16.0747      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -13.9945      2.00000
      2     -13.9945      2.00000
      3     -11.4955      2.00000
      4     -11.4955      2.00000
      5      -7.4498      2.00000
      6      -7.4498      2.00000
      7      -4.7089      2.00000
      8      -4.7089      2.00000
      9      -2.7491      2.00000
     10      -2.7491      2.00000
     11      -0.9511      2.00000
     12      -0.9511      2.00000
     13       0.1871      2.00000
     14       0.1871      2.00000
     15       1.4068      2.00000
     16       1.4068      2.00000
     17       4.0285      2.00000
     18       4.0285      2.00000
     19       5.4737      2.00000
     20       5.4737      2.00000
     21      11.8047      0.00000
     22      11.8047      0.00000
     23      13.3091      0.00000
     24      13.3091      0.00000
     25      14.7690      0.00000
     26      14.7690      0.00000
     27      15.5980      0.00000
     28      15.5980      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5875      2.00000
      2     -13.5875      2.00000
      3     -12.0619      2.00000
      4     -12.0619      2.00000
      5      -7.2989      2.00000
      6      -7.2989      2.00000
      7      -5.5268      2.00000
      8      -5.5268      2.00000
      9      -1.5712      2.00000
     10      -1.5712      2.00000
     11      -1.5307      2.00000
     12      -1.5307      2.00000
     13       0.9902      2.00000
     14       0.9902      2.00000
     15       1.2446      2.00000
     16       1.2446      2.00000
     17       4.0868      2.00000
     18       4.0868      2.00000
     19       5.3320      2.00000
     20       5.3320      2.00000
     21      12.1550      0.00000
     22      12.1550      0.00000
     23      13.2992      0.00000
     24      13.2992      0.00000
     25      14.7117      0.00000
     26      14.7117      0.00000
     27      14.9827      0.00000
     28      14.9827      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8167      2.00000
      2     -12.8167      2.00000
      3     -12.8167      2.00000
      4     -12.8167      2.00000
      5      -6.9226      2.00000
      6      -6.9226      2.00000
      7      -6.9226      2.00000
      8      -6.9226      2.00000
      9      -0.4472      2.00000
     10      -0.4472      2.00000
     11      -0.4472      2.00000
     12      -0.4472      2.00000
     13       0.7530      2.00000
     14       0.7530      2.00000
     15       0.7530      2.00000
     16       0.7530      2.00000
     17       4.6064      2.00000
     18       4.6064      2.00000
     19       4.6064      2.00000
     20       4.6064      2.00000
     21      12.6674      0.00000
     22      12.6674      0.00000
     23      12.6674      0.00000
     24      12.6674      0.00000
     25      15.3186      0.00000
     26      15.3186      0.00000
     27      15.3186      0.00000
     28      15.3186      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
  9.717  12.911   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.911  17.153   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.924   0.003   0.003   7.690  -0.006  -0.006
  0.003   0.004   0.003  -3.924   0.003  -0.006   7.690  -0.006
  0.003   0.004   0.003   0.003  -3.924  -0.006  -0.006   7.690
 -0.008  -0.011   7.690  -0.006  -0.006 -17.181   0.013   0.013
 -0.008  -0.011  -0.006   7.690  -0.006   0.013 -17.181   0.013
 -0.008  -0.011  -0.006  -0.006   7.690   0.013   0.013 -17.181
 total augmentation occupancy for first ion, spin component:           1
  7.376  -3.280  -0.048  -0.048  -0.048   0.003   0.003   0.003
 -3.280   1.553  -0.018  -0.018  -0.018  -0.006  -0.006  -0.006
 -0.048  -0.018   1.536   0.082   0.082   0.135  -0.006  -0.006
 -0.048  -0.018   0.082   1.536   0.082  -0.006   0.135  -0.006
 -0.048  -0.018   0.082   0.082   1.536  -0.006  -0.006   0.135
  0.003  -0.006   0.135  -0.006  -0.006   0.014  -0.002  -0.002
  0.003  -0.006  -0.006   0.135  -0.006  -0.002   0.014  -0.002
  0.003  -0.006  -0.006  -0.006   0.135  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0128: real time    0.0128
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0133: real time    0.0134
    STRESS:  cpu time    0.0498: real time    0.0500
    FORCOR:  cpu time    0.0152: real time    0.0152
    FORHAR:  cpu time    0.0048: real time    0.0048
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.58273

 E6    (eV) :    -1.1832
 E8    (eV) :    -0.3995
 % E8        : 25.24
    FORVDW:  cpu time    0.1565: real time    0.1575

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.42558   110.42558   110.42558
  Ewald    -513.81175  -513.81175  -513.81175    -0.00000    -0.00000    -0.00000
  Hartree   122.47512   122.47512   122.47512    -0.00000    -0.00000    -0.00000
  E(xc)    -160.57599  -160.57599  -160.57599     0.00000     0.00000     0.00000
  Local    -173.97180  -173.97180  -173.97180     0.00000     0.00000     0.00000
  n-local   -80.97793   -80.41067   -80.10323     0.08253     0.05331     0.02290
  augment     3.51884     3.51884     3.51884     0.00000     0.00000     0.00000
  Kinetic   698.50586   694.62951   689.11402    -0.82129    -0.56948    -0.26715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61811    -1.61811    -1.61811    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.02775     0.02775     0.02775    -0.00000    -0.00000    -0.00000
  in kB       0.68910     0.68910     0.68910    -0.00000    -0.00000    -0.00000
  external pressure =        0.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.51
      direct lattice vectors                 reciprocal lattice vectors
     4.010591754  0.000000000  0.000000000     0.249339764 -0.000000000 -0.000000000
     0.000000000  4.010591754 -0.000000000    -0.000000000  0.249339764  0.000000000
     0.000000000  0.000000000  4.010591754    -0.000000000  0.000000000  0.249339764

  length of vectors
     4.010591754  4.010591754  4.010591754     0.249339764  0.249339764  0.249339764


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.177E+02 0.177E+02 0.177E+02   -.204E+02 -.204E+02 -.204E+02   0.270E+01 0.270E+01 0.270E+01   0.461E-04 0.461E-04 0.461E-04
   -.177E+02 -.177E+02 0.177E+02   0.204E+02 0.204E+02 -.204E+02   -.270E+01 -.270E+01 0.270E+01   -.461E-04 -.461E-04 0.461E-04
   -.177E+02 0.177E+02 -.177E+02   0.204E+02 -.204E+02 0.204E+02   -.270E+01 0.270E+01 -.270E+01   -.461E-04 0.461E-04 -.461E-04
   0.177E+02 -.177E+02 -.177E+02   -.204E+02 0.204E+02 0.204E+02   0.270E+01 -.270E+01 -.270E+01   0.461E-04 -.461E-04 -.461E-04
   0.206E+02 0.206E+02 0.206E+02   -.241E+02 -.241E+02 -.241E+02   0.347E+01 0.347E+01 0.347E+01   0.670E-05 0.670E-05 0.670E-05
   -.206E+02 -.206E+02 0.206E+02   0.241E+02 0.241E+02 -.241E+02   -.347E+01 -.347E+01 0.347E+01   -.670E-05 -.670E-05 0.670E-05
   -.206E+02 0.206E+02 -.206E+02   0.241E+02 -.241E+02 0.241E+02   -.347E+01 0.347E+01 -.347E+01   -.670E-05 0.670E-05 -.670E-05
   0.206E+02 -.206E+02 -.206E+02   -.241E+02 0.241E+02 0.241E+02   0.347E+01 -.347E+01 -.347E+01   0.670E-05 -.670E-05 -.670E-05
   0.175E+02 0.175E+02 0.175E+02   -.225E+02 -.225E+02 -.225E+02   0.500E+01 0.500E+01 0.500E+01   0.193E-04 0.193E-04 0.193E-04
   -.175E+02 -.175E+02 0.175E+02   0.225E+02 0.225E+02 -.225E+02   -.500E+01 -.500E+01 0.500E+01   -.193E-04 -.193E-04 0.193E-04
   -.175E+02 0.175E+02 -.175E+02   0.225E+02 -.225E+02 0.225E+02   -.500E+01 0.500E+01 -.500E+01   -.193E-04 0.193E-04 -.193E-04
   0.175E+02 -.175E+02 -.175E+02   -.225E+02 0.225E+02 0.225E+02   0.500E+01 -.500E+01 -.500E+01   0.193E-04 -.193E-04 -.193E-04
 -----------------------------------------------------------------------------------------------
   0.219E-05 0.216E-05 0.216E-05   -.178E-13 -.249E-13 0.142E-13   0.000E+00 0.266E-14 0.178E-14   0.114E-10 0.113E-10 0.114E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30276      0.30276      0.30276         0.008758      0.008758      0.008758
      1.70254      3.70783      2.30806        -0.008758     -0.008758      0.008758
      3.70783      2.30806      1.70254        -0.008758      0.008758     -0.008758
      2.30806      1.70254      3.70783         0.008758     -0.008758     -0.008758
      3.68284      3.68284      3.68284         0.010465      0.010465      0.010465
      2.33305      0.32775      1.67755        -0.010465     -0.010465      0.010465
      0.32775      1.67755      2.33305        -0.010465      0.010465     -0.010465
      1.67755      2.33305      0.32775         0.010465     -0.010465     -0.010465
      2.45509      2.45509      2.45509        -0.011255     -0.011255     -0.011255
      3.56080      1.55550      0.44979         0.011255      0.011255     -0.011255
      1.55550      0.44979      3.56080         0.011255     -0.011255      0.011255
      0.44979      3.56080      1.55550        -0.011255      0.011255      0.011255
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64391761 eV

  energy  without entropy=      -82.64391761  energy(sigma->0) =      -82.64391761
  enthalpy is  TOTEN    =       -82.64387735 eV   P V=        0.00004026

 d Force = 0.2180323E-03[ 0.613E-04, 0.375E-03]  d Energy = 0.2170214E-03 0.101E-05
 d Force =-0.8763048E-01[-0.877E-01,-0.876E-01]  d Ewald  =-0.8775784E-01 0.127E-03


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


    POTLOK:  cpu time    0.0166: real time    0.0167


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000217  1 .order   -0.000218   -0.000375   -0.000061
  (g-gl).g = 0.267E-03      g.g   = 0.267E-03  gl.gl    = 0.859E-02
 g(Force)  = 0.260E-03   g(Stress)= 0.676E-05 ortho     =-0.700E-06
 gamma     =   0.03113
 trial     =   1.40487
 opt step  =   1.68628  (harmonic =   1.67968) maximal distance =0.00076444
 next E    =   -82.643883   (d E  =  -0.00022)


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


    WAVPRE:  cpu time    0.0080: real time    0.0086
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0042: real time    0.0042
    ORTHCH:  cpu time    0.0062: real time    0.0063
     LOOP+:  cpu time    1.0662: real time    1.0739


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


    POTLOK:  cpu time    0.0142: real time    0.0150
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.0854: real time    0.0856
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1153: real time    0.1162

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.7085632E-05  (-0.5036657E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443297 magnetization 

 Broyden mixing:
  rms(total) = 0.52195E-03    rms(broyden)= 0.52187E-03
  rms(prec ) = 0.84111E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42557548
  Ewald energy   TEWEN  =     -1541.41568022
  -Hartree energ DENC   =      -367.44556790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48376513
  PAW double counting   =      3582.45022203    -3591.14513261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.16760774
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06119327 eV

  energy without entropy =      -81.06119327  energy(sigma->0) =      -81.06119327


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




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


    POTLOK:  cpu time    0.0139: real time    0.0141
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1124: real time    0.1127
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1411: real time    0.1417

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.4065892E-06  (-0.6775771E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443419 magnetization 

 Broyden mixing:
  rms(total) = 0.32700E-03    rms(broyden)= 0.32699E-03
  rms(prec ) = 0.57455E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2771
  1.2771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42557548
  Ewald energy   TEWEN  =     -1541.41568022
  -Hartree energ DENC   =      -367.44458357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48348819
  PAW double counting   =      3582.43319083    -3591.12811086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.16830609
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06119367 eV

  energy without entropy =      -81.06119367  energy(sigma->0) =      -81.06119367


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.0988: real time    0.0990
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1279: real time    0.1284

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.1393128E-06  (-0.2569613E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443259 magnetization 

 Broyden mixing:
  rms(total) = 0.13970E-03    rms(broyden)= 0.13970E-03
  rms(prec ) = 0.22710E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5788
  0.9375  2.2201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42557548
  Ewald energy   TEWEN  =     -1541.41568022
  -Hartree energ DENC   =      -367.44574178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48338594
  PAW double counting   =      3582.44038872    -3591.13531098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.16704326
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06119354 eV

  energy without entropy =      -81.06119354  energy(sigma->0) =      -81.06119354


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1080: real time    0.1082
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1368: real time    0.1374

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.2646516E-07  (-0.8209121E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443245 magnetization 

 Broyden mixing:
  rms(total) = 0.36879E-04    rms(broyden)= 0.36879E-04
  rms(prec ) = 0.76692E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5069
  2.3605  1.0801  1.0801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42557548
  Ewald energy   TEWEN  =     -1541.41568022
  -Hartree energ DENC   =      -367.44487897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48321641
  PAW double counting   =      3582.45083502    -3591.14572501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.16776878
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06119351 eV

  energy without entropy =      -81.06119351  energy(sigma->0) =      -81.06119351


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




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


    POTLOK:  cpu time    0.0136: real time    0.0138
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.0648: real time    0.0650
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0801: real time    0.0805

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.6018809E-08  (-0.1473735E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.42557548
  Ewald energy   TEWEN  =     -1541.41568022
  -Hartree energ DENC   =      -367.44381859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48315307
  PAW double counting   =      3582.46335322    -3591.15823066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.16877836
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06119350 eV

  energy without entropy =      -81.06119350  energy(sigma->0) =      -81.06119350


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2125       2 -50.2125       3 -50.2125       4 -50.2125       5 -31.9597
       6 -31.9597       7 -31.9597       8 -31.9597       9 -63.0120      10 -63.0120
      11 -63.0120      12 -63.0120
 
 
 
 E-fermi :   6.6162     XC(G=0): -11.8784     alpha+bet :-13.3140


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9273      2.00000
      2     -11.5128      2.00000
      3     -11.5128      2.00000
      4     -11.5128      2.00000
      5      -5.9645      2.00000
      6      -5.9645      2.00000
      7      -5.9645      2.00000
      8      -3.6383      2.00000
      9      -3.6383      2.00000
     10      -3.6383      2.00000
     11      -2.0699      2.00000
     12      -2.0699      2.00000
     13      -0.0407      2.00000
     14       1.1019      2.00000
     15       1.1019      2.00000
     16       1.1019      2.00000
     17       3.8518      2.00000
     18       3.8518      2.00000
     19       3.8518      2.00000
     20       6.5109      2.00000
     21      11.2183      0.00000
     22      11.2183      0.00000
     23      11.2183      0.00000
     24      13.2881      0.00000
     25      14.0236      0.00000
     26      14.0236      0.00000
     27      14.0236      0.00000
     28      15.0739      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5626      2.00000
      2     -13.0456      2.00000
      3     -11.1866      2.00000
      4     -10.3522      2.00000
      5      -7.5638      2.00000
      6      -6.6179      2.00000
      7      -4.7102      2.00000
      8      -3.8384      2.00000
      9      -3.6619      2.00000
     10      -2.4368      2.00000
     11      -2.2270      2.00000
     12      -1.6132      2.00000
     13      -0.3951      2.00000
     14       0.5988      2.00000
     15       1.1104      2.00000
     16       1.3247      2.00000
     17       3.4761      2.00000
     18       4.2109      2.00000
     19       4.2297      2.00000
     20       6.1682      2.00000
     21      10.1670      0.00000
     22      12.0544      0.00000
     23      12.5045      0.00000
     24      13.5160      0.00000
     25      14.6602      0.00000
     26      14.8353      0.00000
     27      15.0900      0.00000
     28      15.2611      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5297      2.00000
      2     -14.5297      2.00000
      3     -10.3964      2.00000
      4     -10.3963      2.00000
      5      -7.7212      2.00000
      6      -7.7212      2.00000
      7      -4.2344      2.00000
      8      -4.2344      2.00000
      9      -2.8414      2.00000
     10      -2.8414      2.00000
     11      -1.3422      2.00000
     12      -1.3422      2.00000
     13      -0.2186      2.00000
     14      -0.2186      2.00000
     15       1.1207      2.00000
     16       1.1207      2.00000
     17       3.8720      2.00000
     18       3.8720      2.00000
     19       5.2661      2.00000
     20       5.2661      2.00000
     21      10.9131      0.00000
     22      10.9131      0.00000
     23      14.2443      0.00000
     24      14.2443      0.00000
     25      14.8429      0.00000
     26      14.8429      0.00000
     27      16.2578      0.00000
     28      16.2578      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2145      2.00000
      2     -13.2308      2.00000
      3     -11.6548      2.00000
      4     -10.2096      2.00000
      5      -8.0041      2.00000
      6      -6.5127      2.00000
      7      -4.4154      2.00000
      8      -4.2409      2.00000
      9      -3.3174      2.00000
     10      -2.5106      2.00000
     11      -1.9098      2.00000
     12      -1.5905      2.00000
     13      -0.3889      2.00000
     14       0.4460      2.00000
     15       0.8462      2.00000
     16       1.7704      2.00000
     17       3.4581      2.00000
     18       4.1644      2.00000
     19       4.7815      2.00000
     20       6.0872      2.00000
     21      10.4308      0.00000
     22      12.4127      0.00000
     23      12.8071      0.00000
     24      13.8204      0.00000
     25      14.2854      0.00000
     26      14.8123      0.00000
     27      15.1613      0.00000
     28      16.4977      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2658      2.00000
      2     -14.2658      2.00000
      3     -11.0933      2.00000
      4     -11.0933      2.00000
      5      -7.3442      2.00000
      6      -7.3442      2.00000
      7      -4.0994      2.00000
      8      -4.0994      2.00000
      9      -3.1636      2.00000
     10      -3.1636      2.00000
     11      -1.5426      2.00000
     12      -1.5426      2.00000
     13      -0.0035      2.00000
     14      -0.0035      2.00000
     15       1.4236      2.00000
     16       1.4236      2.00000
     17       4.0335      2.00000
     18       4.0335      2.00000
     19       5.4425      2.00000
     20       5.4425      2.00000
     21      11.4703      0.00000
     22      11.4703      0.00000
     23      13.5650      0.00000
     24      13.5650      0.00000
     25      14.9429      0.00000
     26      14.9429      0.00000
     27      15.9786      0.00000
     28      15.9786      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2658      2.00000
      2     -14.2658      2.00000
      3     -11.0927      2.00000
      4     -11.0927      2.00000
      5      -7.3524      2.00000
      6      -7.3524      2.00000
      7      -4.0497      2.00000
      8      -4.0497      2.00000
      9      -3.1300      2.00000
     10      -3.1300      2.00000
     11      -1.7879      2.00000
     12      -1.7879      2.00000
     13       0.3166      2.00000
     14       0.3166      2.00000
     15       1.2923      2.00000
     16       1.2923      2.00000
     17       3.9666      2.00000
     18       3.9666      2.00000
     19       5.4996      2.00000
     20       5.4996      2.00000
     21      11.4053      0.00000
     22      11.4053      0.00000
     23      14.0528      0.00000
     24      14.0528      0.00000
     25      14.5869      0.00000
     26      14.5869      0.00000
     27      15.4036      0.00000
     28      15.4036      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8899      2.00000
      2     -13.8899      2.00000
      3     -11.8156      2.00000
      4     -11.8156      2.00000
      5      -6.9724      2.00000
      6      -6.9724      2.00000
      7      -4.2117      2.00000
      8      -4.2117      2.00000
      9      -2.7486      2.00000
     10      -2.7486      2.00000
     11      -2.6787      2.00000
     12      -2.6787      2.00000
     13       1.2387      2.00000
     14       1.2387      2.00000
     15       1.2721      2.00000
     16       1.2721      2.00000
     17       3.9919      2.00000
     18       3.9919      2.00000
     19       5.5901      2.00000
     20       5.5901      2.00000
     21      12.2103      0.00000
     22      12.2103      0.00000
     23      13.4227      0.00000
     24      13.4227      0.00000
     25      14.4573      0.00000
     26      14.4573      0.00000
     27      14.8137      0.00000
     28      14.8137      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8801      2.00000
      2     -13.2206      2.00000
      3     -11.9601      2.00000
      4     -10.5486      2.00000
      5      -8.0774      2.00000
      6      -6.6341      2.00000
      7      -4.9534      2.00000
      8      -3.8482      2.00000
      9      -3.6940      2.00000
     10      -1.9811      2.00000
     11      -1.5371      2.00000
     12      -1.0018      2.00000
     13      -0.4560      2.00000
     14      -0.2059      2.00000
     15       1.5570      2.00000
     16       1.6530      2.00000
     17       3.5656      2.00000
     18       4.1742      2.00000
     19       4.9856      2.00000
     20       6.0031      2.00000
     21      10.8458      0.00000
     22      12.2413      0.00000
     23      12.6621      0.00000
     24      14.1486      0.00000
     25      14.4963      0.00000
     26      15.2628      0.00000
     27      15.5685      0.00000
     28      16.0746      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -13.9950      2.00000
      2     -13.9950      2.00000
      3     -11.4962      2.00000
      4     -11.4962      2.00000
      5      -7.4497      2.00000
      6      -7.4497      2.00000
      7      -4.7089      2.00000
      8      -4.7089      2.00000
      9      -2.7494      2.00000
     10      -2.7494      2.00000
     11      -0.9515      2.00000
     12      -0.9515      2.00000
     13       0.1883      2.00000
     14       0.1883      2.00000
     15       1.4079      2.00000
     16       1.4079      2.00000
     17       4.0285      2.00000
     18       4.0285      2.00000
     19       5.4735      2.00000
     20       5.4735      2.00000
     21      11.8040      0.00000
     22      11.8040      0.00000
     23      13.3085      0.00000
     24      13.3085      0.00000
     25      14.7694      0.00000
     26      14.7694      0.00000
     27      15.5987      0.00000
     28      15.5987      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5881      2.00000
      2     -13.5881      2.00000
      3     -12.0625      2.00000
      4     -12.0625      2.00000
      5      -7.2989      2.00000
      6      -7.2989      2.00000
      7      -5.5267      2.00000
      8      -5.5267      2.00000
      9      -1.5711      2.00000
     10      -1.5711      2.00000
     11      -1.5313      2.00000
     12      -1.5313      2.00000
     13       0.9906      2.00000
     14       0.9906      2.00000
     15       1.2463      2.00000
     16       1.2463      2.00000
     17       4.0868      2.00000
     18       4.0868      2.00000
     19       5.3319      2.00000
     20       5.3319      2.00000
     21      12.1537      0.00000
     22      12.1537      0.00000
     23      13.2985      0.00000
     24      13.2985      0.00000
     25      14.7124      0.00000
     26      14.7124      0.00000
     27      14.9835      0.00000
     28      14.9835      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8173      2.00000
      2     -12.8173      2.00000
      3     -12.8173      2.00000
      4     -12.8173      2.00000
      5      -6.9225      2.00000
      6      -6.9225      2.00000
      7      -6.9225      2.00000
      8      -6.9225      2.00000
      9      -0.4480      2.00000
     10      -0.4480      2.00000
     11      -0.4480      2.00000
     12      -0.4480      2.00000
     13       0.7545      2.00000
     14       0.7545      2.00000
     15       0.7545      2.00000
     16       0.7545      2.00000
     17       4.6065      2.00000
     18       4.6065      2.00000
     19       4.6065      2.00000
     20       4.6065      2.00000
     21      12.6660      0.00000
     22      12.6660      0.00000
     23      12.6660      0.00000
     24      12.6660      0.00000
     25      15.3196      0.00000
     26      15.3196      0.00000
     27      15.3196      0.00000
     28      15.3196      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
  9.717  12.911   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.911  17.153   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.924   0.003   0.003   7.690  -0.006  -0.006
  0.003   0.004   0.003  -3.924   0.003  -0.006   7.690  -0.006
  0.003   0.004   0.003   0.003  -3.924  -0.006  -0.006   7.690
 -0.008  -0.011   7.690  -0.006  -0.006 -17.181   0.013   0.013
 -0.008  -0.011  -0.006   7.690  -0.006   0.013 -17.181   0.013
 -0.008  -0.011  -0.006  -0.006   7.690   0.013   0.013 -17.181
 total augmentation occupancy for first ion, spin component:           1
  7.376  -3.280  -0.047  -0.047  -0.047   0.003   0.003   0.003
 -3.280   1.553  -0.018  -0.018  -0.018  -0.006  -0.006  -0.006
 -0.047  -0.018   1.536   0.082   0.082   0.135  -0.006  -0.006
 -0.047  -0.018   0.082   1.536   0.082  -0.006   0.135  -0.006
 -0.047  -0.018   0.082   0.082   1.536  -0.006  -0.006   0.135
  0.003  -0.006   0.135  -0.006  -0.006   0.014  -0.002  -0.002
  0.003  -0.006  -0.006   0.135  -0.006  -0.002   0.014  -0.002
  0.003  -0.006  -0.006  -0.006   0.135  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0127: real time    0.0128
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0133: real time    0.0134
    STRESS:  cpu time    0.0495: real time    0.0496
    FORCOR:  cpu time    0.0152: real time    0.0152
    FORHAR:  cpu time    0.0048: real time    0.0048
    MIXING:  cpu time    0.0020: real time    0.0020
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.58273

 E6    (eV) :    -1.1832
 E8    (eV) :    -0.3995
 % E8        : 25.24
    FORVDW:  cpu time    0.1572: real time    0.1580

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.42558   110.42558   110.42558
  Ewald    -513.80588  -513.80588  -513.80588    -0.00000    -0.00000    -0.00000
  Hartree   122.48117   122.48117   122.48117    -0.00000    -0.00000    -0.00000
  E(xc)    -160.57491  -160.57491  -160.57491     0.00000     0.00000     0.00000
  Local    -173.98667  -173.98667  -173.98667     0.00000     0.00000     0.00000
  n-local   -80.97578   -80.40876   -80.10184     0.08247     0.05323     0.02287
  augment     3.51883     3.51883     3.51883     0.00000     0.00000     0.00000
  Kinetic   698.50042   694.62406   689.10928    -0.82102    -0.56880    -0.26695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61812    -1.61812    -1.61812    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.02245     0.02245     0.02245     0.00000     0.00000    -0.00000
  in kB       0.55762     0.55762     0.55762     0.00000     0.00000    -0.00000
  external pressure =        0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.51
      direct lattice vectors                 reciprocal lattice vectors
     4.010591821  0.000000000  0.000000000     0.249339759 -0.000000000 -0.000000000
     0.000000000  4.010591821 -0.000000000    -0.000000000  0.249339759  0.000000000
     0.000000000  0.000000000  4.010591821    -0.000000000  0.000000000  0.249339759

  length of vectors
     4.010591821  4.010591821  4.010591821     0.249339759  0.249339759  0.249339759


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.177E+02 0.177E+02 0.177E+02   -.204E+02 -.204E+02 -.204E+02   0.270E+01 0.270E+01 0.270E+01   0.380E-04 0.380E-04 0.380E-04
   -.177E+02 -.177E+02 0.177E+02   0.204E+02 0.204E+02 -.204E+02   -.270E+01 -.270E+01 0.270E+01   -.380E-04 -.380E-04 0.380E-04
   -.177E+02 0.177E+02 -.177E+02   0.204E+02 -.204E+02 0.204E+02   -.270E+01 0.270E+01 -.270E+01   -.380E-04 0.380E-04 -.380E-04
   0.177E+02 -.177E+02 -.177E+02   -.204E+02 0.204E+02 0.204E+02   0.270E+01 -.270E+01 -.270E+01   0.380E-04 -.380E-04 -.380E-04
   0.206E+02 0.206E+02 0.206E+02   -.241E+02 -.241E+02 -.241E+02   0.347E+01 0.347E+01 0.347E+01   0.227E-05 0.227E-05 0.227E-05
   -.206E+02 -.206E+02 0.206E+02   0.241E+02 0.241E+02 -.241E+02   -.347E+01 -.347E+01 0.347E+01   -.227E-05 -.227E-05 0.227E-05
   -.206E+02 0.206E+02 -.206E+02   0.241E+02 -.241E+02 0.241E+02   -.347E+01 0.347E+01 -.347E+01   -.227E-05 0.227E-05 -.227E-05
   0.206E+02 -.206E+02 -.206E+02   -.241E+02 0.241E+02 0.241E+02   0.347E+01 -.347E+01 -.347E+01   0.227E-05 -.227E-05 -.227E-05
   0.175E+02 0.175E+02 0.175E+02   -.225E+02 -.225E+02 -.225E+02   0.500E+01 0.500E+01 0.500E+01   0.123E-04 0.123E-04 0.123E-04
   -.175E+02 -.175E+02 0.175E+02   0.225E+02 0.225E+02 -.225E+02   -.500E+01 -.500E+01 0.500E+01   -.123E-04 -.123E-04 0.123E-04
   -.175E+02 0.175E+02 -.175E+02   0.225E+02 -.225E+02 0.225E+02   -.500E+01 0.500E+01 -.500E+01   -.123E-04 0.123E-04 -.123E-04
   0.175E+02 -.175E+02 -.175E+02   -.225E+02 0.225E+02 0.225E+02   0.500E+01 -.500E+01 -.500E+01   0.123E-04 -.123E-04 -.123E-04
 -----------------------------------------------------------------------------------------------
   0.219E-05 0.216E-05 0.216E-05   0.355E-14 0.711E-14 0.355E-14   0.000E+00 0.178E-14 -.355E-14   0.326E-11 0.332E-11 0.317E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30289      0.30289      0.30289         0.001580      0.001580      0.001580
      1.70241      3.70770      2.30818        -0.001580     -0.001580      0.001580
      3.70770      2.30818      1.70241        -0.001580      0.001580     -0.001580
      2.30818      1.70241      3.70770         0.001580     -0.001580     -0.001580
      3.68281      3.68281      3.68281         0.015216      0.015216      0.015216
      2.33307      0.32778      1.67752        -0.015216     -0.015216      0.015216
      0.32778      1.67752      2.33307        -0.015216      0.015216     -0.015216
      1.67752      2.33307      0.32778         0.015216     -0.015216     -0.015216
      2.45507      2.45507      2.45507        -0.011807     -0.011807     -0.011807
      3.56082      1.55552      0.44978         0.011807      0.011807     -0.011807
      1.55552      0.44978      3.56082         0.011807     -0.011807      0.011807
      0.44978      3.56082      1.55552        -0.011807      0.011807      0.011807
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64392347 eV

  energy  without entropy=      -82.64392347  energy(sigma->0) =      -82.64392347
  enthalpy is  TOTEN    =       -82.64388321 eV   P V=        0.00004026

 d Force = 0.6007999E-05[-0.265E-06, 0.123E-04]  d Energy = 0.5862735E-05 0.145E-06
 d Force =-0.1756464E-01[-0.176E-01,-0.176E-01]  d Ewald  =-0.1759007E-01 0.254E-04


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


    POTLOK:  cpu time    0.0165: real time    0.0165


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




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


    WAVPRE:  cpu time    0.0081: real time    0.0101
    FEWALD:  cpu time    0.0002: real time    0.0002
    GENKIN:  cpu time    0.0042: real time    0.0042
    ORTHCH:  cpu time    0.0060: real time    0.0060
     LOOP+:  cpu time    0.8999: real time    0.9062


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


    POTLOK:  cpu time    0.0142: real time    0.0147
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.0854: real time    0.0857
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0131: real time    0.0131
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1158: real time    0.1167

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1921541E-03  (-0.2346880E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443385 magnetization 

 Broyden mixing:
  rms(total) = 0.10827E-02    rms(broyden)= 0.10825E-02
  rms(prec ) = 0.18411E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.41684859
  Ewald energy   TEWEN  =     -1541.33715405
  -Hartree energ DENC   =      -367.45446982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48030119
  PAW double counting   =      3582.46587460    -3591.16075269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.22526603
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06138566 eV

  energy without entropy =      -81.06138566  energy(sigma->0) =      -81.06138566


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1061: real time    0.1064
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1348: real time    0.1354

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.1961538E-05  (-0.2987184E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443130 magnetization 

 Broyden mixing:
  rms(total) = 0.64469E-03    rms(broyden)= 0.64467E-03
  rms(prec ) = 0.11451E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2085
  1.2085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.41684859
  Ewald energy   TEWEN  =     -1541.33715405
  -Hartree energ DENC   =      -367.46578773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48105746
  PAW double counting   =      3582.42171907    -3591.11667174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.21463177
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06138762 eV

  energy without entropy =      -81.06138762  energy(sigma->0) =      -81.06138762


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1015: real time    0.1017
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0129: real time    0.0129
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1304: real time    0.1310

 eigenvalue-minimisations  :   788
 total energy-change (2. order) : 0.4352178E-06  (-0.1471230E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442795 magnetization 

 Broyden mixing:
  rms(total) = 0.20841E-03    rms(broyden)= 0.20841E-03
  rms(prec ) = 0.29619E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5022
  1.0222  1.9823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.41684859
  Ewald energy   TEWEN  =     -1541.33715405
  -Hartree energ DENC   =      -367.47871811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48186876
  PAW double counting   =      3582.29337466    -3590.98831094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.20252864
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06138719 eV

  energy without entropy =      -81.06138719  energy(sigma->0) =      -81.06138719


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




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


    POTLOK:  cpu time    0.0138: real time    0.0140
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1112: real time    0.1115
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1400: real time    0.1405

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.2162051E-07  (-0.1613301E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442783 magnetization 

 Broyden mixing:
  rms(total) = 0.10157E-03    rms(broyden)= 0.10157E-03
  rms(prec ) = 0.14360E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7752
  2.6508  1.1163  1.5586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.41684859
  Ewald energy   TEWEN  =     -1541.33715405
  -Hartree energ DENC   =      -367.48024522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48196871
  PAW double counting   =      3582.27279579    -3590.96763931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.20119426
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06138721 eV

  energy without entropy =      -81.06138721  energy(sigma->0) =      -81.06138721


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0644: real time    0.0646
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.0931: real time    0.0936

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.1321087E-07  (-0.1135208E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442824 magnetization 

 Broyden mixing:
  rms(total) = 0.11253E-04    rms(broyden)= 0.11252E-04
  rms(prec ) = 0.19340E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5858
  2.5324  1.0779  1.0779  1.6550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.41684859
  Ewald energy   TEWEN  =     -1541.33715405
  -Hartree energ DENC   =      -367.47893122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48189124
  PAW double counting   =      3582.31177074    -3591.00651541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.20252962
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06138720 eV

  energy without entropy =      -81.06138720  energy(sigma->0) =      -81.06138720


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




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


    POTLOK:  cpu time    0.0137: real time    0.0139
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0628: real time    0.0629
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0779: real time    0.0784

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.2100023E-08  (-0.2541017E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442824 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.41684859
  Ewald energy   TEWEN  =     -1541.33715405
  -Hartree energ DENC   =      -367.47874630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48188004
  PAW double counting   =      3582.31588743    -3591.01063361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.20270185
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06138720 eV

  energy without entropy =      -81.06138720  energy(sigma->0) =      -81.06138720


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2134       2 -50.2134       3 -50.2134       4 -50.2134       5 -31.9609
       6 -31.9609       7 -31.9609       8 -31.9609       9 -63.0131      10 -63.0131
      11 -63.0131      12 -63.0131
 
 
 
 E-fermi :   6.6154     XC(G=0): -11.8779     alpha+bet :-13.3129


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9277      2.00000
      2     -11.5138      2.00000
      3     -11.5138      2.00000
      4     -11.5138      2.00000
      5      -5.9650      2.00000
      6      -5.9650      2.00000
      7      -5.9650      2.00000
      8      -3.6392      2.00000
      9      -3.6392      2.00000
     10      -3.6392      2.00000
     11      -2.0706      2.00000
     12      -2.0706      2.00000
     13      -0.0407      2.00000
     14       1.1002      2.00000
     15       1.1002      2.00000
     16       1.1002      2.00000
     17       3.8514      2.00000
     18       3.8514      2.00000
     19       3.8514      2.00000
     20       6.5082      2.00000
     21      11.2179      0.00000
     22      11.2179      0.00000
     23      11.2179      0.00000
     24      13.2864      0.00000
     25      14.0225      0.00000
     26      14.0225      0.00000
     27      14.0225      0.00000
     28      15.0722      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5631      2.00000
      2     -13.0464      2.00000
      3     -11.1876      2.00000
      4     -10.3533      2.00000
      5      -7.5644      2.00000
      6      -6.6186      2.00000
      7      -4.7109      2.00000
      8      -3.8391      2.00000
      9      -3.6628      2.00000
     10      -2.4374      2.00000
     11      -2.2277      2.00000
     12      -1.6139      2.00000
     13      -0.3951      2.00000
     14       0.5975      2.00000
     15       1.1089      2.00000
     16       1.3236      2.00000
     17       3.4751      2.00000
     18       4.2102      2.00000
     19       4.2289      2.00000
     20       6.1660      2.00000
     21      10.1664      0.00000
     22      12.0535      0.00000
     23      12.5023      0.00000
     24      13.5152      0.00000
     25      14.6588      0.00000
     26      14.8330      0.00000
     27      15.0889      0.00000
     28      15.2612      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5303      2.00000
      2     -14.5303      2.00000
      3     -10.3974      2.00000
      4     -10.3974      2.00000
      5      -7.7219      2.00000
      6      -7.7219      2.00000
      7      -4.2352      2.00000
      8      -4.2352      2.00000
      9      -2.8422      2.00000
     10      -2.8422      2.00000
     11      -1.3427      2.00000
     12      -1.3427      2.00000
     13      -0.2194      2.00000
     14      -0.2194      2.00000
     15       1.1201      2.00000
     16       1.1201      2.00000
     17       3.8709      2.00000
     18       3.8709      2.00000
     19       5.2645      2.00000
     20       5.2645      2.00000
     21      10.9119      0.00000
     22      10.9119      0.00000
     23      14.2426      0.00000
     24      14.2426      0.00000
     25      14.8410      0.00000
     26      14.8410      0.00000
     27      16.2571      0.00000
     28      16.2571      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2150      2.00000
      2     -13.2316      2.00000
      3     -11.6556      2.00000
      4     -10.2106      2.00000
      5      -8.0047      2.00000
      6      -6.5136      2.00000
      7      -4.4162      2.00000
      8      -4.2415      2.00000
      9      -3.3184      2.00000
     10      -2.5114      2.00000
     11      -1.9104      2.00000
     12      -1.5913      2.00000
     13      -0.3892      2.00000
     14       0.4452      2.00000
     15       0.8455      2.00000
     16       1.7691      2.00000
     17       3.4570      2.00000
     18       4.1634      2.00000
     19       4.7806      2.00000
     20       6.0854      2.00000
     21      10.4299      0.00000
     22      12.4112      0.00000
     23      12.8048      0.00000
     24      13.8192      0.00000
     25      14.2845      0.00000
     26      14.8115      0.00000
     27      15.1601      0.00000
     28      16.4967      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2664      2.00000
      2     -14.2664      2.00000
      3     -11.0941      2.00000
      4     -11.0941      2.00000
      5      -7.3450      2.00000
      6      -7.3450      2.00000
      7      -4.1002      2.00000
      8      -4.1002      2.00000
      9      -3.1643      2.00000
     10      -3.1643      2.00000
     11      -1.5433      2.00000
     12      -1.5433      2.00000
     13      -0.0039      2.00000
     14      -0.0039      2.00000
     15       1.4231      2.00000
     16       1.4231      2.00000
     17       4.0321      2.00000
     18       4.0321      2.00000
     19       5.4411      2.00000
     20       5.4411      2.00000
     21      11.4688      0.00000
     22      11.4688      0.00000
     23      13.5632      0.00000
     24      13.5632      0.00000
     25      14.9420      0.00000
     26      14.9420      0.00000
     27      15.9780      0.00000
     28      15.9780      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2665      2.00000
      2     -14.2665      2.00000
      3     -11.0935      2.00000
      4     -11.0935      2.00000
      5      -7.3532      2.00000
      6      -7.3532      2.00000
      7      -4.0506      2.00000
      8      -4.0506      2.00000
      9      -3.1308      2.00000
     10      -3.1308      2.00000
     11      -1.7886      2.00000
     12      -1.7886      2.00000
     13       0.3163      2.00000
     14       0.3163      2.00000
     15       1.2916      2.00000
     16       1.2916      2.00000
     17       3.9651      2.00000
     18       3.9651      2.00000
     19       5.4982      2.00000
     20       5.4982      2.00000
     21      11.4037      0.00000
     22      11.4037      0.00000
     23      14.0514      0.00000
     24      14.0514      0.00000
     25      14.5850      0.00000
     26      14.5850      0.00000
     27      15.4026      0.00000
     28      15.4026      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8906      2.00000
      2     -13.8906      2.00000
      3     -11.8163      2.00000
      4     -11.8163      2.00000
      5      -6.9734      2.00000
      6      -6.9734      2.00000
      7      -4.2127      2.00000
      8      -4.2127      2.00000
      9      -2.7490      2.00000
     10      -2.7490      2.00000
     11      -2.6794      2.00000
     12      -2.6794      2.00000
     13       1.2385      2.00000
     14       1.2385      2.00000
     15       1.2712      2.00000
     16       1.2712      2.00000
     17       3.9906      2.00000
     18       3.9906      2.00000
     19       5.5885      2.00000
     20       5.5885      2.00000
     21      12.2084      0.00000
     22      12.2084      0.00000
     23      13.4209      0.00000
     24      13.4209      0.00000
     25      14.4563      0.00000
     26      14.4563      0.00000
     27      14.8125      0.00000
     28      14.8125      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8807      2.00000
      2     -13.2214      2.00000
      3     -11.9609      2.00000
      4     -10.5496      2.00000
      5      -8.0781      2.00000
      6      -6.6350      2.00000
      7      -4.9542      2.00000
      8      -3.8488      2.00000
      9      -3.6950      2.00000
     10      -1.9820      2.00000
     11      -1.5379      2.00000
     12      -1.0025      2.00000
     13      -0.4560      2.00000
     14      -0.2065      2.00000
     15       1.5560      2.00000
     16       1.6521      2.00000
     17       3.5644      2.00000
     18       4.1727      2.00000
     19       4.9847      2.00000
     20       6.0014      2.00000
     21      10.8445      0.00000
     22      12.2401      0.00000
     23      12.6596      0.00000
     24      14.1475      0.00000
     25      14.4950      0.00000
     26      15.2615      0.00000
     27      15.5679      0.00000
     28      16.0729      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -13.9957      2.00000
      2     -13.9957      2.00000
      3     -11.4970      2.00000
      4     -11.4970      2.00000
      5      -7.4505      2.00000
      6      -7.4505      2.00000
      7      -4.7097      2.00000
      8      -4.7097      2.00000
      9      -2.7500      2.00000
     10      -2.7500      2.00000
     11      -0.9523      2.00000
     12      -0.9523      2.00000
     13       0.1878      2.00000
     14       0.1878      2.00000
     15       1.4073      2.00000
     16       1.4073      2.00000
     17       4.0271      2.00000
     18       4.0271      2.00000
     19       5.4723      2.00000
     20       5.4723      2.00000
     21      11.8022      0.00000
     22      11.8022      0.00000
     23      13.3070      0.00000
     24      13.3070      0.00000
     25      14.7683      0.00000
     26      14.7683      0.00000
     27      15.5974      0.00000
     28      15.5974      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5888      2.00000
      2     -13.5888      2.00000
      3     -12.0632      2.00000
      4     -12.0632      2.00000
      5      -7.2996      2.00000
      6      -7.2996      2.00000
      7      -5.5275      2.00000
      8      -5.5275      2.00000
      9      -1.5718      2.00000
     10      -1.5718      2.00000
     11      -1.5322      2.00000
     12      -1.5322      2.00000
     13       0.9898      2.00000
     14       0.9898      2.00000
     15       1.2458      2.00000
     16       1.2458      2.00000
     17       4.0855      2.00000
     18       4.0855      2.00000
     19       5.3307      2.00000
     20       5.3307      2.00000
     21      12.1516      0.00000
     22      12.1516      0.00000
     23      13.2968      0.00000
     24      13.2968      0.00000
     25      14.7113      0.00000
     26      14.7113      0.00000
     27      14.9827      0.00000
     28      14.9827      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8180      2.00000
      2     -12.8180      2.00000
      3     -12.8180      2.00000
      4     -12.8180      2.00000
      5      -6.9231      2.00000
      6      -6.9231      2.00000
      7      -6.9231      2.00000
      8      -6.9231      2.00000
      9      -0.4488      2.00000
     10      -0.4488      2.00000
     11      -0.4488      2.00000
     12      -0.4488      2.00000
     13       0.7536      2.00000
     14       0.7536      2.00000
     15       0.7536      2.00000
     16       0.7536      2.00000
     17       4.6055      2.00000
     18       4.6055      2.00000
     19       4.6055      2.00000
     20       4.6055      2.00000
     21      12.6641      0.00000
     22      12.6641      0.00000
     23      12.6641      0.00000
     24      12.6641      0.00000
     25      15.3182      0.00000
     26      15.3182      0.00000
     27      15.3182      0.00000
     28      15.3182      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
  9.717  12.911   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.911  17.153   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.924   0.003   0.003   7.690  -0.006  -0.006
  0.003   0.004   0.003  -3.924   0.003  -0.006   7.690  -0.006
  0.003   0.004   0.003   0.003  -3.924  -0.006  -0.006   7.690
 -0.008  -0.011   7.690  -0.006  -0.006 -17.181   0.013   0.013
 -0.008  -0.011  -0.006   7.690  -0.006   0.013 -17.181   0.013
 -0.008  -0.011  -0.006  -0.006   7.690   0.013   0.013 -17.181
 total augmentation occupancy for first ion, spin component:           1
  7.375  -3.280  -0.048  -0.048  -0.048   0.003   0.003   0.003
 -3.280   1.553  -0.018  -0.018  -0.018  -0.005  -0.005  -0.005
 -0.048  -0.018   1.536   0.082   0.082   0.135  -0.006  -0.006
 -0.048  -0.018   0.082   1.536   0.082  -0.006   0.135  -0.006
 -0.048  -0.018   0.082   0.082   1.536  -0.006  -0.006   0.135
  0.003  -0.005   0.135  -0.006  -0.006   0.014  -0.002  -0.002
  0.003  -0.005  -0.006   0.135  -0.006  -0.002   0.014  -0.002
  0.003  -0.005  -0.006  -0.006   0.135  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0127: real time    0.0127
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0133: real time    0.0133
    STRESS:  cpu time    0.0496: real time    0.0497
    FORCOR:  cpu time    0.0151: real time    0.0152
    FORHAR:  cpu time    0.0049: real time    0.0049
    MIXING:  cpu time    0.0016: real time    0.0016
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.58260

 E6    (eV) :    -1.1831
 E8    (eV) :    -0.3995
 % E8        : 25.24
    FORVDW:  cpu time    0.1579: real time    0.1587

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.41685   110.41685   110.41685
  Ewald    -513.77971  -513.77971  -513.77971    -0.00000    -0.00000    -0.00000
  Hartree   122.49296   122.49296   122.49296    -0.00000    -0.00000    -0.00000
  E(xc)    -160.57395  -160.57395  -160.57395     0.00000     0.00000     0.00000
  Local    -174.01571  -174.01571  -174.01571     0.00000     0.00000     0.00000
  n-local   -80.97476   -80.40805   -80.10008     0.08247     0.05316     0.02286
  augment     3.51873     3.51873     3.51873     0.00000     0.00000     0.00000
  Kinetic   698.49842   694.61882   689.09930    -0.82052    -0.56821    -0.26676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61801    -1.61801    -1.61801    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.01905     0.01905     0.01905     0.00000     0.00000     0.00000
  in kB       0.47308     0.47308     0.47308     0.00000     0.00000     0.00000
  external pressure =        0.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.51
      direct lattice vectors                 reciprocal lattice vectors
     4.010697478  0.000000000  0.000000000     0.249333191 -0.000000000 -0.000000000
     0.000000000  4.010697478 -0.000000000    -0.000000000  0.249333191 -0.000000000
     0.000000000  0.000000000  4.010697478    -0.000000000  0.000000000  0.249333191

  length of vectors
     4.010697478  4.010697478  4.010697478     0.249333191  0.249333191  0.249333191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.177E+02 0.177E+02 0.177E+02   -.204E+02 -.204E+02 -.204E+02   0.270E+01 0.270E+01 0.270E+01   -.990E-05 -.990E-05 -.990E-05
   -.177E+02 -.177E+02 0.177E+02   0.204E+02 0.204E+02 -.204E+02   -.270E+01 -.270E+01 0.270E+01   0.990E-05 0.990E-05 -.990E-05
   -.177E+02 0.177E+02 -.177E+02   0.204E+02 -.204E+02 0.204E+02   -.270E+01 0.270E+01 -.270E+01   0.990E-05 -.990E-05 0.990E-05
   0.177E+02 -.177E+02 -.177E+02   -.204E+02 0.204E+02 0.204E+02   0.270E+01 -.270E+01 -.270E+01   -.990E-05 0.990E-05 0.990E-05
   0.206E+02 0.206E+02 0.206E+02   -.241E+02 -.241E+02 -.241E+02   0.347E+01 0.347E+01 0.347E+01   0.146E-06 0.146E-06 0.146E-06
   -.206E+02 -.206E+02 0.206E+02   0.241E+02 0.241E+02 -.241E+02   -.347E+01 -.347E+01 0.347E+01   -.146E-06 -.146E-06 0.146E-06
   -.206E+02 0.206E+02 -.206E+02   0.241E+02 -.241E+02 0.241E+02   -.347E+01 0.347E+01 -.347E+01   -.146E-06 0.146E-06 -.146E-06
   0.206E+02 -.206E+02 -.206E+02   -.241E+02 0.241E+02 0.241E+02   0.347E+01 -.347E+01 -.347E+01   0.146E-06 -.146E-06 -.146E-06
   0.175E+02 0.175E+02 0.175E+02   -.225E+02 -.225E+02 -.225E+02   0.500E+01 0.500E+01 0.500E+01   0.967E-05 0.967E-05 0.967E-05
   -.175E+02 -.175E+02 0.175E+02   0.225E+02 0.225E+02 -.225E+02   -.500E+01 -.500E+01 0.500E+01   -.967E-05 -.967E-05 0.967E-05
   -.175E+02 0.175E+02 -.175E+02   0.225E+02 -.225E+02 0.225E+02   -.500E+01 0.500E+01 -.500E+01   -.967E-05 0.967E-05 -.967E-05
   0.175E+02 -.175E+02 -.175E+02   -.225E+02 0.225E+02 0.225E+02   0.500E+01 -.500E+01 -.500E+01   0.967E-05 -.967E-05 -.967E-05
 -----------------------------------------------------------------------------------------------
   0.219E-05 0.216E-05 0.216E-05   0.355E-14 -.142E-13 -.711E-14   0.888E-15 -.888E-15 0.178E-14   -.650E-11 -.658E-11 -.653E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30303      0.30303      0.30303         0.001304      0.001304      0.001304
      1.70232      3.70767      2.30838        -0.001304     -0.001304      0.001304
      3.70767      2.30838      1.70232        -0.001304      0.001304     -0.001304
      2.30838      1.70232      3.70767         0.001304     -0.001304     -0.001304
      3.68310      3.68310      3.68310         0.013886      0.013886      0.013886
      2.33295      0.32760      1.67775        -0.013886     -0.013886      0.013886
      0.32760      1.67775      2.33295        -0.013886      0.013886     -0.013886
      1.67775      2.33295      0.32760         0.013886     -0.013886     -0.013886
      2.45495      2.45495      2.45495        -0.011538     -0.011538     -0.011538
      3.56109      1.55575      0.44960         0.011538      0.011538     -0.011538
      1.55575      0.44960      3.56109         0.011538     -0.011538      0.011538
      0.44960      3.56109      1.55575        -0.011538      0.011538      0.011538
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64398609 eV

  energy  without entropy=      -82.64398609  energy(sigma->0) =      -82.64398609
  enthalpy is  TOTEN    =       -82.64394583 eV   P V=        0.00004027

 d Force = 0.6092045E-04[ 0.589E-04, 0.629E-04]  d Energy = 0.6261766E-04-0.170E-05
 d Force =-0.3792023E-01[-0.379E-01,-0.380E-01]  d Ewald  =-0.7852616E-01 0.406E-01


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


    POTLOK:  cpu time    0.0165: real time    0.0165


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000063  1 .order   -0.000063   -0.000065   -0.000060
  (g-gl).g = 0.453E-04      g.g   = 0.444E-04  gl.gl    = 0.267E-03
 g(Force)  = 0.432E-04   g(Stress)= 0.121E-05 ortho     =-0.938E-06
 gamma     =   0.16973
 trial     =   1.46115
 opt step  =   5.84461  (harmonic =  21.92040) maximal distance =0.00075384
 next E    =   -82.644369   (d E  =  -0.00049)


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


    WAVPRE:  cpu time    0.0080: real time    0.0087
    FEWALD:  cpu time    0.0002: real time    0.0002
    GENKIN:  cpu time    0.0042: real time    0.0042
    ORTHCH:  cpu time    0.0060: real time    0.0060
     LOOP+:  cpu time    0.9908: real time    0.9971


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


    POTLOK:  cpu time    0.0144: real time    0.0148
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.0856: real time    0.0861
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0132: real time    0.0133
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1160: real time    0.1171

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.5414962E-03  (-0.2111568E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443066 magnetization 

 Broyden mixing:
  rms(total) = 0.32491E-02    rms(broyden)= 0.32483E-02
  rms(prec ) = 0.55228E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.39067342
  Ewald energy   TEWEN  =     -1541.10199986
  -Hartree energ DENC   =      -367.51095406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47334276
  PAW double counting   =      3582.31767377    -3591.01241897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.37147830
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06192869 eV

  energy without entropy =      -81.06192869  energy(sigma->0) =      -81.06192869


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




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


    POTLOK:  cpu time    0.0138: real time    0.0142
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1059: real time    0.1066
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1347: real time    0.1358

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.1770125E-04  (-0.2689614E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442346 magnetization 

 Broyden mixing:
  rms(total) = 0.19338E-02    rms(broyden)= 0.19337E-02
  rms(prec ) = 0.34360E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2021
  1.2021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.39067342
  Ewald energy   TEWEN  =     -1541.10199986
  -Hartree energ DENC   =      -367.54459765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47559045
  PAW double counting   =      3582.18992964    -3590.88489588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.33987907
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06194639 eV

  energy without entropy =      -81.06194639  energy(sigma->0) =      -81.06194639


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




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


    POTLOK:  cpu time    0.0138: real time    0.0142
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1018: real time    0.1025
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1305: real time    0.1316

 eigenvalue-minimisations  :   788
 total energy-change (2. order) : 0.4214389E-05  (-0.1312782E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441349 magnetization 

 Broyden mixing:
  rms(total) = 0.63182E-03    rms(broyden)= 0.63181E-03
  rms(prec ) = 0.90026E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5013
  1.0236  1.9790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.39067342
  Ewald energy   TEWEN  =     -1541.10199986
  -Hartree energ DENC   =      -367.58326790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47801916
  PAW double counting   =      3581.79782409    -3590.49274920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.30367444
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06194218 eV

  energy without entropy =      -81.06194218  energy(sigma->0) =      -81.06194218


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1111: real time    0.1118
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1397: real time    0.1408

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1326882E-06  (-0.1465641E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441304 magnetization 

 Broyden mixing:
  rms(total) = 0.30441E-03    rms(broyden)= 0.30441E-03
  rms(prec ) = 0.43009E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7773
  2.6561  1.1153  1.5604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.39067342
  Ewald energy   TEWEN  =     -1541.10199986
  -Hartree energ DENC   =      -367.58812766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47833784
  PAW double counting   =      3581.72962900    -3590.42427799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.29940961
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06194231 eV

  energy without entropy =      -81.06194231  energy(sigma->0) =      -81.06194231


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0992: real time    0.0998
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1279: real time    0.1289

 eigenvalue-minimisations  :   764
 total energy-change (2. order) : 0.4756498E-07  (-0.1144157E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441427 magnetization 

 Broyden mixing:
  rms(total) = 0.31583E-04    rms(broyden)= 0.31583E-04
  rms(prec ) = 0.54454E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5841
  2.5354  1.0873  1.0873  1.6265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.39067342
  Ewald energy   TEWEN  =     -1541.10199986
  -Hartree energ DENC   =      -367.58421092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47810751
  PAW double counting   =      3581.84285308    -3590.53720537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.30339267
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06194227 eV

  energy without entropy =      -81.06194227  energy(sigma->0) =      -81.06194227


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0628: real time    0.0631
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0780: real time    0.0787

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.4776666E-08  (-0.9397007E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441427 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.39067342
  Ewald energy   TEWEN  =     -1541.10199986
  -Hartree energ DENC   =      -367.58389090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47808746
  PAW double counting   =      3581.85739824    -3590.55175721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.30368596
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06194226 eV

  energy without entropy =      -81.06194226  energy(sigma->0) =      -81.06194226


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2161       2 -50.2161       3 -50.2161       4 -50.2161       5 -31.9647
       6 -31.9647       7 -31.9647       8 -31.9647       9 -63.0166      10 -63.0166
      11 -63.0166      12 -63.0166
 
 
 
 E-fermi :   6.6129     XC(G=0): -11.8765     alpha+bet :-13.3098


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9290      2.00000
      2     -11.5166      2.00000
      3     -11.5166      2.00000
      4     -11.5166      2.00000
      5      -5.9665      2.00000
      6      -5.9665      2.00000
      7      -5.9665      2.00000
      8      -3.6418      2.00000
      9      -3.6418      2.00000
     10      -3.6418      2.00000
     11      -2.0727      2.00000
     12      -2.0727      2.00000
     13      -0.0407      2.00000
     14       1.0952      2.00000
     15       1.0952      2.00000
     16       1.0952      2.00000
     17       3.8501      2.00000
     18       3.8501      2.00000
     19       3.8501      2.00000
     20       6.4999      2.00000
     21      11.2165      0.00000
     22      11.2165      0.00000
     23      11.2165      0.00000
     24      13.2813      0.00000
     25      14.0194      0.00000
     26      14.0194      0.00000
     27      14.0194      0.00000
     28      15.0672      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5645      2.00000
      2     -13.0487      2.00000
      3     -11.1904      2.00000
      4     -10.3564      2.00000
      5      -7.5662      2.00000
      6      -6.6205      2.00000
      7      -4.7131      2.00000
      8      -3.8412      2.00000
      9      -3.6655      2.00000
     10      -2.4393      2.00000
     11      -2.2299      2.00000
     12      -1.6161      2.00000
     13      -0.3954      2.00000
     14       0.5934      2.00000
     15       1.1047      2.00000
     16       1.3206      2.00000
     17       3.4722      2.00000
     18       4.2084      2.00000
     19       4.2265      2.00000
     20       6.1596      2.00000
     21      10.1645      0.00000
     22      12.0507      0.00000
     23      12.4958      0.00000
     24      13.5129      0.00000
     25      14.6548      0.00000
     26      14.8264      0.00000
     27      15.0857      0.00000
     28      15.2616      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5320      2.00000
      2     -14.5320      2.00000
      3     -10.4004      2.00000
      4     -10.4004      2.00000
      5      -7.7240      2.00000
      6      -7.7240      2.00000
      7      -4.2376      2.00000
      8      -4.2376      2.00000
      9      -2.8448      2.00000
     10      -2.8448      2.00000
     11      -1.3442      2.00000
     12      -1.3442      2.00000
     13      -0.2218      2.00000
     14      -0.2218      2.00000
     15       1.1185      2.00000
     16       1.1185      2.00000
     17       3.8675      2.00000
     18       3.8675      2.00000
     19       5.2598      2.00000
     20       5.2598      2.00000
     21      10.9081      0.00000
     22      10.9081      0.00000
     23      14.2377      0.00000
     24      14.2377      0.00000
     25      14.8356      0.00000
     26      14.8356      0.00000
     27      16.2551      0.00000
     28      16.2551      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2166      2.00000
      2     -13.2339      2.00000
      3     -11.6580      2.00000
      4     -10.2136      2.00000
      5      -8.0067      2.00000
      6      -6.5162      2.00000
      7      -4.4186      2.00000
      8      -4.2433      2.00000
      9      -3.3212      2.00000
     10      -2.5138      2.00000
     11      -1.9122      2.00000
     12      -1.5935      2.00000
     13      -0.3899      2.00000
     14       0.4429      2.00000
     15       0.8434      2.00000
     16       1.7653      2.00000
     17       3.4536      2.00000
     18       4.1602      2.00000
     19       4.7778      2.00000
     20       6.0798      2.00000
     21      10.4269      0.00000
     22      12.4067      0.00000
     23      12.7980      0.00000
     24      13.8154      0.00000
     25      14.2820      0.00000
     26      14.8090      0.00000
     27      15.1568      0.00000
     28      16.4937      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2683      2.00000
      2     -14.2683      2.00000
      3     -11.0966      2.00000
      4     -11.0966      2.00000
      5      -7.3476      2.00000
      6      -7.3476      2.00000
      7      -4.1026      2.00000
      8      -4.1026      2.00000
      9      -3.1667      2.00000
     10      -3.1667      2.00000
     11      -1.5456      2.00000
     12      -1.5456      2.00000
     13      -0.0052      2.00000
     14      -0.0052      2.00000
     15       1.4216      2.00000
     16       1.4216      2.00000
     17       4.0279      2.00000
     18       4.0279      2.00000
     19       5.4367      2.00000
     20       5.4367      2.00000
     21      11.4643      0.00000
     22      11.4643      0.00000
     23      13.5575      0.00000
     24      13.5575      0.00000
     25      14.9390      0.00000
     26      14.9390      0.00000
     27      15.9761      0.00000
     28      15.9761      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2683      2.00000
      2     -14.2683      2.00000
      3     -11.0960      2.00000
      4     -11.0960      2.00000
      5      -7.3558      2.00000
      6      -7.3558      2.00000
      7      -4.0531      2.00000
      8      -4.0531      2.00000
      9      -3.1330      2.00000
     10      -3.1330      2.00000
     11      -1.7907      2.00000
     12      -1.7907      2.00000
     13       0.3154      2.00000
     14       0.3154      2.00000
     15       1.2896      2.00000
     16       1.2896      2.00000
     17       3.9606      2.00000
     18       3.9606      2.00000
     19       5.4943      2.00000
     20       5.4943      2.00000
     21      11.3989      0.00000
     22      11.3989      0.00000
     23      14.0473      0.00000
     24      14.0473      0.00000
     25      14.5793      0.00000
     26      14.5793      0.00000
     27      15.3996      0.00000
     28      15.3996      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8927      2.00000
      2     -13.8927      2.00000
      3     -11.8183      2.00000
      4     -11.8183      2.00000
      5      -6.9764      2.00000
      6      -6.9764      2.00000
      7      -4.2157      2.00000
      8      -4.2157      2.00000
      9      -2.7502      2.00000
     10      -2.7502      2.00000
     11      -2.6815      2.00000
     12      -2.6815      2.00000
     13       1.2381      2.00000
     14       1.2381      2.00000
     15       1.2686      2.00000
     16       1.2686      2.00000
     17       3.9865      2.00000
     18       3.9865      2.00000
     19       5.5839      2.00000
     20       5.5839      2.00000
     21      12.2027      0.00000
     22      12.2027      0.00000
     23      13.4155      0.00000
     24      13.4155      0.00000
     25      14.4534      0.00000
     26      14.4534      0.00000
     27      14.8091      0.00000
     28      14.8091      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8823      2.00000
      2     -13.2237      2.00000
      3     -11.9632      2.00000
      4     -10.5523      2.00000
      5      -8.0802      2.00000
      6      -6.6376      2.00000
      7      -4.9564      2.00000
      8      -3.8505      2.00000
      9      -3.6980      2.00000
     10      -1.9847      2.00000
     11      -1.5402      2.00000
     12      -1.0046      2.00000
     13      -0.4560      2.00000
     14      -0.2085      2.00000
     15       1.5531      2.00000
     16       1.6494      2.00000
     17       3.5609      2.00000
     18       4.1685      2.00000
     19       4.9823      2.00000
     20       5.9965      2.00000
     21      10.8406      0.00000
     22      12.2364      0.00000
     23      12.6522      0.00000
     24      14.1445      0.00000
     25      14.4914      0.00000
     26      15.2576      0.00000
     27      15.5659      0.00000
     28      16.0685      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -13.9976      2.00000
      2     -13.9976      2.00000
      3     -11.4994      2.00000
      4     -11.4994      2.00000
      5      -7.4527      2.00000
      6      -7.4527      2.00000
      7      -4.7123      2.00000
      8      -4.7123      2.00000
      9      -2.7521      2.00000
     10      -2.7521      2.00000
     11      -0.9547      2.00000
     12      -0.9547      2.00000
     13       0.1862      2.00000
     14       0.1862      2.00000
     15       1.4057      2.00000
     16       1.4057      2.00000
     17       4.0226      2.00000
     18       4.0226      2.00000
     19       5.4687      2.00000
     20       5.4687      2.00000
     21      11.7967      0.00000
     22      11.7967      0.00000
     23      13.3026      0.00000
     24      13.3026      0.00000
     25      14.7652      0.00000
     26      14.7652      0.00000
     27      15.5937      0.00000
     28      15.5937      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5910      2.00000
      2     -13.5910      2.00000
      3     -12.0654      2.00000
      4     -12.0654      2.00000
      5      -7.3018      2.00000
      6      -7.3018      2.00000
      7      -5.5297      2.00000
      8      -5.5297      2.00000
      9      -1.5738      2.00000
     10      -1.5738      2.00000
     11      -1.5348      2.00000
     12      -1.5348      2.00000
     13       0.9875      2.00000
     14       0.9875      2.00000
     15       1.2443      2.00000
     16       1.2443      2.00000
     17       4.0815      2.00000
     18       4.0815      2.00000
     19       5.3273      2.00000
     20       5.3273      2.00000
     21      12.1454      0.00000
     22      12.1454      0.00000
     23      13.2918      0.00000
     24      13.2918      0.00000
     25      14.7080      0.00000
     26      14.7080      0.00000
     27      14.9802      0.00000
     28      14.9802      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8203      2.00000
      2     -12.8203      2.00000
      3     -12.8203      2.00000
      4     -12.8203      2.00000
      5      -6.9249      2.00000
      6      -6.9249      2.00000
      7      -6.9249      2.00000
      8      -6.9249      2.00000
      9      -0.4514      2.00000
     10      -0.4514      2.00000
     11      -0.4514      2.00000
     12      -0.4514      2.00000
     13       0.7511      2.00000
     14       0.7511      2.00000
     15       0.7511      2.00000
     16       0.7511      2.00000
     17       4.6024      2.00000
     18       4.6024      2.00000
     19       4.6024      2.00000
     20       4.6024      2.00000
     21      12.6584      0.00000
     22      12.6584      0.00000
     23      12.6584      0.00000
     24      12.6584      0.00000
     25      15.3140      0.00000
     26      15.3140      0.00000
     27      15.3140      0.00000
     28      15.3140      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
  9.717  12.911   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.911  17.154   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.925   0.003   0.003   7.690  -0.006  -0.006
  0.003   0.004   0.003  -3.925   0.003  -0.006   7.690  -0.006
  0.003   0.004   0.003   0.003  -3.925  -0.006  -0.006   7.690
 -0.008  -0.011   7.690  -0.006  -0.006 -17.181   0.013   0.013
 -0.008  -0.011  -0.006   7.690  -0.006   0.013 -17.181   0.013
 -0.008  -0.011  -0.006  -0.006   7.690   0.013   0.013 -17.181
 total augmentation occupancy for first ion, spin component:           1
  7.375  -3.279  -0.048  -0.048  -0.048   0.003   0.003   0.003
 -3.279   1.553  -0.018  -0.018  -0.018  -0.005  -0.005  -0.005
 -0.048  -0.018   1.536   0.082   0.082   0.135  -0.006  -0.006
 -0.048  -0.018   0.082   1.536   0.082  -0.006   0.135  -0.006
 -0.048  -0.018   0.082   0.082   1.536  -0.006  -0.006   0.135
  0.003  -0.005   0.135  -0.006  -0.006   0.014  -0.002  -0.002
  0.003  -0.005  -0.006   0.135  -0.006  -0.002   0.014  -0.002
  0.003  -0.005  -0.006  -0.006   0.135  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0126: real time    0.0127
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0134: real time    0.0135
    STRESS:  cpu time    0.0496: real time    0.0498
    FORCOR:  cpu time    0.0150: real time    0.0151
    FORHAR:  cpu time    0.0047: real time    0.0048
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.58221

 E6    (eV) :    -1.1828
 E8    (eV) :    -0.3994
 % E8        : 25.24
    FORVDW:  cpu time    0.1562: real time    0.1581

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.39067   110.39067   110.39067
  Ewald    -513.70132  -513.70132  -513.70132    -0.00000    -0.00000    -0.00000
  Hartree   122.52808   122.52808   122.52808    -0.00000    -0.00000    -0.00000
  E(xc)    -160.57111  -160.57111  -160.57111     0.00000     0.00000     0.00000
  Local    -174.10250  -174.10250  -174.10250     0.00000     0.00000     0.00000
  n-local   -80.97157   -80.40578   -80.09467     0.08246     0.05296     0.02283
  augment     3.51844     3.51844     3.51844     0.00000     0.00000     0.00000
  Kinetic   698.49210   694.60278   689.06896    -0.81902    -0.56645    -0.26619
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61767    -1.61767    -1.61767    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.00853     0.00853     0.00853    -0.00000    -0.00000     0.00000
  in kB       0.21176     0.21176     0.21176    -0.00000    -0.00000     0.00000
  external pressure =        0.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.53
      direct lattice vectors                 reciprocal lattice vectors
     4.011014451  0.000000000 -0.000000000     0.249313487 -0.000000000 -0.000000000
     0.000000000  4.011014451 -0.000000000    -0.000000000  0.249313487 -0.000000000
     0.000000000  0.000000000  4.011014451     0.000000000  0.000000000  0.249313487

  length of vectors
     4.011014451  4.011014451  4.011014451     0.249313487  0.249313487  0.249313487


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.177E+02 0.177E+02 0.177E+02   -.204E+02 -.204E+02 -.204E+02   0.270E+01 0.270E+01 0.270E+01   -.249E-04 -.249E-04 -.249E-04
   -.177E+02 -.177E+02 0.177E+02   0.204E+02 0.204E+02 -.204E+02   -.270E+01 -.270E+01 0.270E+01   0.249E-04 0.249E-04 -.249E-04
   -.177E+02 0.177E+02 -.177E+02   0.204E+02 -.204E+02 0.204E+02   -.270E+01 0.270E+01 -.270E+01   0.249E-04 -.249E-04 0.249E-04
   0.177E+02 -.177E+02 -.177E+02   -.204E+02 0.204E+02 0.204E+02   0.270E+01 -.270E+01 -.270E+01   -.249E-04 0.249E-04 0.249E-04
   0.207E+02 0.207E+02 0.207E+02   -.241E+02 -.241E+02 -.241E+02   0.347E+01 0.347E+01 0.347E+01   0.955E-06 0.955E-06 0.955E-06
   -.207E+02 -.207E+02 0.207E+02   0.241E+02 0.241E+02 -.241E+02   -.347E+01 -.347E+01 0.347E+01   -.955E-06 -.955E-06 0.955E-06
   -.207E+02 0.207E+02 -.207E+02   0.241E+02 -.241E+02 0.241E+02   -.347E+01 0.347E+01 -.347E+01   -.955E-06 0.955E-06 -.955E-06
   0.207E+02 -.207E+02 -.207E+02   -.241E+02 0.241E+02 0.241E+02   0.347E+01 -.347E+01 -.347E+01   0.955E-06 -.955E-06 -.955E-06
   0.176E+02 0.176E+02 0.176E+02   -.226E+02 -.226E+02 -.226E+02   0.502E+01 0.502E+01 0.502E+01   0.156E-04 0.156E-04 0.156E-04
   -.176E+02 -.176E+02 0.176E+02   0.226E+02 0.226E+02 -.226E+02   -.502E+01 -.502E+01 0.502E+01   -.156E-04 -.156E-04 0.156E-04
   -.176E+02 0.176E+02 -.176E+02   0.226E+02 -.226E+02 0.226E+02   -.502E+01 0.502E+01 -.502E+01   -.156E-04 0.156E-04 -.156E-04
   0.176E+02 -.176E+02 -.176E+02   -.226E+02 0.226E+02 0.226E+02   0.502E+01 -.502E+01 -.502E+01   0.156E-04 -.156E-04 -.156E-04
 -----------------------------------------------------------------------------------------------
   0.220E-05 0.217E-05 0.216E-05   0.000E+00 0.284E-13 -.355E-14   0.888E-15 -.178E-14 -.178E-14   -.205E-10 -.206E-10 -.205E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30346      0.30346      0.30346         0.000433      0.000433      0.000433
      1.70205      3.70756      2.30897        -0.000433     -0.000433      0.000433
      3.70756      2.30897      1.70205        -0.000433      0.000433     -0.000433
      2.30897      1.70205      3.70756         0.000433     -0.000433     -0.000433
      3.68395      3.68395      3.68395         0.009920      0.009920      0.009920
      2.33257      0.32706      1.67845        -0.009920     -0.009920      0.009920
      0.32706      1.67845      2.33257        -0.009920      0.009920     -0.009920
      1.67845      2.33257      0.32706         0.009920     -0.009920     -0.009920
      2.45460      2.45460      2.45460        -0.010755     -0.010755     -0.010755
      3.56193      1.55642      0.44909         0.010755      0.010755     -0.010755
      1.55642      0.44909      3.56193         0.010755     -0.010755      0.010755
      0.44909      3.56193      1.55642        -0.010755      0.010755      0.010755
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64414816 eV

  energy  without entropy=      -82.64414816  energy(sigma->0) =      -82.64414816
  enthalpy is  TOTEN    =       -82.64410788 eV   P V=        0.00004028

 d Force = 0.1585503E-03[ 0.140E-03, 0.177E-03]  d Energy = 0.1620585E-03-0.351E-05
 d Force =-0.1133581E+00[-0.113E+00,-0.114E+00]  d Ewald  =-0.2351542E+00 0.122E+00


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


    POTLOK:  cpu time    0.0163: real time    0.0164


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




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


    WAVPRE:  cpu time    0.0082: real time    0.0089
    FEWALD:  cpu time    0.0002: real time    0.0002
    GENKIN:  cpu time    0.0042: real time    0.0042
    ORTHCH:  cpu time    0.0060: real time    0.0060
     LOOP+:  cpu time    1.0231: real time    1.0333


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


    POTLOK:  cpu time    0.0140: real time    0.0146
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.0861: real time    0.0863
       DOS:  cpu time    0.0003: real time    0.1154
    CHARGE:  cpu time    0.0203: real time    0.0204
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1238: real time    0.2397

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.9371546E-03  (-0.8443221E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441813 magnetization 

 Broyden mixing:
  rms(total) = 0.65037E-02    rms(broyden)= 0.65021E-02
  rms(prec ) = 0.11037E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.33834789
  Ewald energy   TEWEN  =     -1540.63360754
  -Hartree energ DENC   =      -367.64700758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46098247
  PAW double counting   =      3581.86120270    -3590.55556104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.64046887
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06287942 eV

  energy without entropy =      -81.06287942  energy(sigma->0) =      -81.06287942


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1063: real time    0.1070
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1357: real time    0.1368

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.7126035E-04  (-0.1077727E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440440 magnetization 

 Broyden mixing:
  rms(total) = 0.38760E-02    rms(broyden)= 0.38759E-02
  rms(prec ) = 0.68804E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1912
  1.1912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.33834789
  Ewald energy   TEWEN  =     -1540.63360754
  -Hartree energ DENC   =      -367.71355427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46542903
  PAW double counting   =      3581.62854575    -3590.32333473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.57800937
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06295068 eV

  energy without entropy =      -81.06295068  energy(sigma->0) =      -81.06295068


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1035: real time    0.1042
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1321: real time    0.1332

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.1713062E-04  (-0.5180681E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438452 magnetization 

 Broyden mixing:
  rms(total) = 0.12870E-02    rms(broyden)= 0.12870E-02
  rms(prec ) = 0.18403E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5012
  1.0248  1.9776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.33834789
  Ewald energy   TEWEN  =     -1540.63360754
  -Hartree energ DENC   =      -367.79057066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47027145
  PAW double counting   =      3580.83350841    -3589.52822028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.50589537
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06293355 eV

  energy without entropy =      -81.06293355  energy(sigma->0) =      -81.06293355


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1093: real time    0.1100
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1380: real time    0.1391

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.4449053E-06  (-0.5950481E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438340 magnetization 

 Broyden mixing:
  rms(total) = 0.60762E-03    rms(broyden)= 0.60761E-03
  rms(prec ) = 0.85934E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7770
  2.6570  1.1149  1.5593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.33834789
  Ewald energy   TEWEN  =     -1540.63360754
  -Hartree energ DENC   =      -367.80105382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47095824
  PAW double counting   =      3580.68074101    -3589.37489872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.49665361
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06293400 eV

  energy without entropy =      -81.06293400  energy(sigma->0) =      -81.06293400


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




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


    POTLOK:  cpu time    0.0137: real time    0.0141
    SETDIJ:  cpu time    0.0012: real time    0.0013
     EDDAV:  cpu time    0.1000: real time    0.1007
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0132: real time    0.0133
    MIXING:  cpu time    0.0009: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1294: real time    0.1305

 eigenvalue-minimisations  :   764
 total energy-change (2. order) : 0.1174178E-06  (-0.4719074E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438592 magnetization 

 Broyden mixing:
  rms(total) = 0.63895E-04    rms(broyden)= 0.63893E-04
  rms(prec ) = 0.11004E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5848
  2.5365  1.0888  1.0888  1.6251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.33834789
  Ewald energy   TEWEN  =     -1540.63360754
  -Hartree energ DENC   =      -367.79313752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47049201
  PAW double counting   =      3580.89968212    -3589.59324466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.50469873
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06293388 eV

  energy without entropy =      -81.06293388  energy(sigma->0) =      -81.06293388


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.0933: real time    0.0939
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1221: real time    0.1231

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.1073658E-07  (-0.4138114E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438572 magnetization 

 Broyden mixing:
  rms(total) = 0.28137E-04    rms(broyden)= 0.28137E-04
  rms(prec ) = 0.42247E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5539
  2.5938  1.7993  0.9598  1.2084  1.2084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.33834789
  Ewald energy   TEWEN  =     -1540.63360754
  -Hartree energ DENC   =      -367.79254866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47045533
  PAW double counting   =      3580.92848462    -3589.62206108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.50523697
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06293387 eV

  energy without entropy =      -81.06293387  energy(sigma->0) =      -81.06293387


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0136: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0627: real time    0.0632
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0779: real time    0.0787

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3486321E-08  (-0.3476346E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.33834789
  Ewald energy   TEWEN  =     -1540.63360754
  -Hartree energ DENC   =      -367.79279401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47046828
  PAW double counting   =      3580.93130048    -3589.62487578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.50500575
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06293387 eV

  energy without entropy =      -81.06293387  energy(sigma->0) =      -81.06293387


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2214       2 -50.2214       3 -50.2214       4 -50.2214       5 -31.9723
       6 -31.9723       7 -31.9723       8 -31.9723       9 -63.0236      10 -63.0236
      11 -63.0236      12 -63.0236
 
 
 
 E-fermi :   6.6080     XC(G=0): -11.8736     alpha+bet :-13.3035


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9316      2.00000
      2     -11.5222      2.00000
      3     -11.5222      2.00000
      4     -11.5222      2.00000
      5      -5.9696      2.00000
      6      -5.9696      2.00000
      7      -5.9696      2.00000
      8      -3.6470      2.00000
      9      -3.6470      2.00000
     10      -3.6470      2.00000
     11      -2.0769      2.00000
     12      -2.0769      2.00000
     13      -0.0408      2.00000
     14       1.0852      2.00000
     15       1.0852      2.00000
     16       1.0852      2.00000
     17       3.8476      2.00000
     18       3.8476      2.00000
     19       3.8476      2.00000
     20       6.4835      2.00000
     21      11.2137      0.00000
     22      11.2137      0.00000
     23      11.2137      0.00000
     24      13.2710      0.00000
     25      14.0130      0.00000
     26      14.0130      0.00000
     27      14.0130      0.00000
     28      15.0575      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5673      2.00000
      2     -13.0532      2.00000
      3     -11.1961      2.00000
      4     -10.3626      2.00000
      5      -7.5698      2.00000
      6      -6.6244      2.00000
      7      -4.7176      2.00000
      8      -3.8455      2.00000
      9      -3.6708      2.00000
     10      -2.4431      2.00000
     11      -2.2342      2.00000
     12      -1.6203      2.00000
     13      -0.3958      2.00000
     14       0.5852      2.00000
     15       1.0963      2.00000
     16       1.3145      2.00000
     17       3.4664      2.00000
     18       4.2047      2.00000
     19       4.2219      2.00000
     20       6.1467      2.00000
     21      10.1607      0.00000
     22      12.0450      0.00000
     23      12.4828      0.00000
     24      13.5083      0.00000
     25      14.6468      0.00000
     26      14.8130      0.00000
     27      15.0791      0.00000
     28      15.2625      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5355      2.00000
      2     -14.5355      2.00000
      3     -10.4064      2.00000
      4     -10.4064      2.00000
      5      -7.7281      2.00000
      6      -7.7281      2.00000
      7      -4.2423      2.00000
      8      -4.2423      2.00000
      9      -2.8498      2.00000
     10      -2.8498      2.00000
     11      -1.3471      2.00000
     12      -1.3471      2.00000
     13      -0.2267      2.00000
     14      -0.2267      2.00000
     15       1.1151      2.00000
     16       1.1151      2.00000
     17       3.8608      2.00000
     18       3.8608      2.00000
     19       5.2503      2.00000
     20       5.2503      2.00000
     21      10.9005      0.00000
     22      10.9005      0.00000
     23      14.2277      0.00000
     24      14.2277      0.00000
     25      14.8248      0.00000
     26      14.8248      0.00000
     27      16.2512      0.00000
     28      16.2512      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2196      2.00000
      2     -13.2385      2.00000
      3     -11.6628      2.00000
      4     -10.2197      2.00000
      5      -8.0106      2.00000
      6      -6.5213      2.00000
      7      -4.4234      2.00000
      8      -4.2469      2.00000
      9      -3.3268      2.00000
     10      -2.5186      2.00000
     11      -1.9156      2.00000
     12      -1.5980      2.00000
     13      -0.3913      2.00000
     14       0.4382      2.00000
     15       0.8391      2.00000
     16       1.7578      2.00000
     17       3.4469      2.00000
     18       4.1538      2.00000
     19       4.7723      2.00000
     20       6.0688      2.00000
     21      10.4210      0.00000
     22      12.3977      0.00000
     23      12.7843      0.00000
     24      13.8079      0.00000
     25      14.2770      0.00000
     26      14.8040      0.00000
     27      15.1502      0.00000
     28      16.4878      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2720      2.00000
      2     -14.2720      2.00000
      3     -11.1016      2.00000
      4     -11.1016      2.00000
      5      -7.3528      2.00000
      6      -7.3528      2.00000
      7      -4.1074      2.00000
      8      -4.1074      2.00000
      9      -3.1713      2.00000
     10      -3.1713      2.00000
     11      -1.5500      2.00000
     12      -1.5500      2.00000
     13      -0.0076      2.00000
     14      -0.0076      2.00000
     15       1.4185      2.00000
     16       1.4185      2.00000
     17       4.0195      2.00000
     18       4.0195      2.00000
     19       5.4279      2.00000
     20       5.4279      2.00000
     21      11.4554      0.00000
     22      11.4554      0.00000
     23      13.5461      0.00000
     24      13.5461      0.00000
     25      14.9331      0.00000
     26      14.9331      0.00000
     27      15.9722      0.00000
     28      15.9722      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2721      2.00000
      2     -14.2721      2.00000
      3     -11.1009      2.00000
      4     -11.1009      2.00000
      5      -7.3609      2.00000
      6      -7.3609      2.00000
      7      -4.0581      2.00000
      8      -4.0581      2.00000
      9      -3.1376      2.00000
     10      -3.1376      2.00000
     11      -1.7948      2.00000
     12      -1.7948      2.00000
     13       0.3136      2.00000
     14       0.3136      2.00000
     15       1.2855      2.00000
     16       1.2855      2.00000
     17       3.9517      2.00000
     18       3.9517      2.00000
     19       5.4864      2.00000
     20       5.4864      2.00000
     21      11.3894      0.00000
     22      11.3894      0.00000
     23      14.0391      0.00000
     24      14.0391      0.00000
     25      14.5679      0.00000
     26      14.5679      0.00000
     27      15.3936      0.00000
     28      15.3936      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8968      2.00000
      2     -13.8968      2.00000
      3     -11.8223      2.00000
      4     -11.8223      2.00000
      5      -6.9823      2.00000
      6      -6.9823      2.00000
      7      -4.2217      2.00000
      8      -4.2217      2.00000
      9      -2.7525      2.00000
     10      -2.7525      2.00000
     11      -2.6857      2.00000
     12      -2.6857      2.00000
     13       1.2371      2.00000
     14       1.2371      2.00000
     15       1.2634      2.00000
     16       1.2634      2.00000
     17       3.9784      2.00000
     18       3.9784      2.00000
     19       5.5747      2.00000
     20       5.5747      2.00000
     21      12.1913      0.00000
     22      12.1913      0.00000
     23      13.4046      0.00000
     24      13.4046      0.00000
     25      14.4474      0.00000
     26      14.4474      0.00000
     27      14.8023      0.00000
     28      14.8023      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8855      2.00000
      2     -13.2283      2.00000
      3     -11.9677      2.00000
      4     -10.5577      2.00000
      5      -8.0843      2.00000
      6      -6.6427      2.00000
      7      -4.9610      2.00000
      8      -3.8541      2.00000
      9      -3.7039      2.00000
     10      -1.9900      2.00000
     11      -1.5449      2.00000
     12      -1.0089      2.00000
     13      -0.4559      2.00000
     14      -0.2124      2.00000
     15       1.5474      2.00000
     16       1.6440      2.00000
     17       3.5540      2.00000
     18       4.1601      2.00000
     19       4.9773      2.00000
     20       5.9867      2.00000
     21      10.8329      0.00000
     22      12.2289      0.00000
     23      12.6374      0.00000
     24      14.1384      0.00000
     25      14.4841      0.00000
     26      15.2498      0.00000
     27      15.5619      0.00000
     28      16.0606      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.0015      2.00000
      2     -14.0015      2.00000
      3     -11.5042      2.00000
      4     -11.5042      2.00000
      5      -7.4572      2.00000
      6      -7.4572      2.00000
      7      -4.7175      2.00000
      8      -4.7175      2.00000
      9      -2.7561      2.00000
     10      -2.7561      2.00000
     11      -0.9594      2.00000
     12      -0.9594      2.00000
     13       0.1829      2.00000
     14       0.1829      2.00000
     15       1.4024      2.00000
     16       1.4024      2.00000
     17       4.0138      2.00000
     18       4.0138      2.00000
     19       5.4615      2.00000
     20       5.4615      2.00000
     21      11.7858      0.00000
     22      11.7858      0.00000
     23      13.2937      0.00000
     24      13.2937      0.00000
     25      14.7588      0.00000
     26      14.7588      0.00000
     27      15.5862      0.00000
     28      15.5862      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5952      2.00000
      2     -13.5952      2.00000
      3     -12.0698      2.00000
      4     -12.0698      2.00000
      5      -7.3063      2.00000
      6      -7.3063      2.00000
      7      -5.5341      2.00000
      8      -5.5341      2.00000
      9      -1.5777      2.00000
     10      -1.5777      2.00000
     11      -1.5399      2.00000
     12      -1.5399      2.00000
     13       0.9827      2.00000
     14       0.9827      2.00000
     15       1.2412      2.00000
     16       1.2412      2.00000
     17       4.0735      2.00000
     18       4.0735      2.00000
     19       5.3204      2.00000
     20       5.3204      2.00000
     21      12.1329      0.00000
     22      12.1329      0.00000
     23      13.2818      0.00000
     24      13.2818      0.00000
     25      14.7013      0.00000
     26      14.7013      0.00000
     27      14.9753      0.00000
     28      14.9753      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8248      2.00000
      2     -12.8248      2.00000
      3     -12.8248      2.00000
      4     -12.8248      2.00000
      5      -6.9286      2.00000
      6      -6.9286      2.00000
      7      -6.9286      2.00000
      8      -6.9286      2.00000
      9      -0.4564      2.00000
     10      -0.4564      2.00000
     11      -0.4564      2.00000
     12      -0.4564      2.00000
     13       0.7460      2.00000
     14       0.7460      2.00000
     15       0.7460      2.00000
     16       0.7460      2.00000
     17       4.5963      2.00000
     18       4.5963      2.00000
     19       4.5963      2.00000
     20       4.5963      2.00000
     21      12.6471      0.00000
     22      12.6471      0.00000
     23      12.6471      0.00000
     24      12.6471      0.00000
     25      15.3055      0.00000
     26      15.3055      0.00000
     27      15.3055      0.00000
     28      15.3055      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
  9.718  12.912   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.912  17.154   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.925   0.003   0.003   7.691  -0.006  -0.006
  0.003   0.004   0.003  -3.925   0.003  -0.006   7.691  -0.006
  0.003   0.004   0.003   0.003  -3.925  -0.006  -0.006   7.691
 -0.008  -0.011   7.691  -0.006  -0.006 -17.183   0.013   0.013
 -0.008  -0.011  -0.006   7.691  -0.006   0.013 -17.183   0.013
 -0.008  -0.011  -0.006  -0.006   7.691   0.013   0.013 -17.183
 total augmentation occupancy for first ion, spin component:           1
  7.374  -3.279  -0.049  -0.049  -0.049   0.003   0.003   0.003
 -3.279   1.552  -0.017  -0.017  -0.017  -0.005  -0.005  -0.005
 -0.049  -0.017   1.536   0.082   0.082   0.135  -0.006  -0.006
 -0.049  -0.017   0.082   1.536   0.082  -0.006   0.135  -0.006
 -0.049  -0.017   0.082   0.082   1.536  -0.006  -0.006   0.135
  0.003  -0.005   0.135  -0.006  -0.006   0.014  -0.002  -0.002
  0.003  -0.005  -0.006   0.135  -0.006  -0.002   0.014  -0.002
  0.003  -0.005  -0.006  -0.006   0.135  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0127: real time    0.0127
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0133: real time    0.0133
    STRESS:  cpu time    0.0496: real time    0.0498
    FORCOR:  cpu time    0.0153: real time    0.0154
    FORHAR:  cpu time    0.0059: real time    0.0068
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.58142

 E6    (eV) :    -1.1823
 E8    (eV) :    -0.3992
 % E8        : 25.24
    FORVDW:  cpu time    0.1562: real time    0.1574

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.33835   110.33835   110.33835
  Ewald    -513.54518  -513.54518  -513.54518    -0.00000    -0.00000    -0.00000
  Hartree   122.59763   122.59763   122.59763    -0.00000    -0.00000    -0.00000
  E(xc)    -160.56540  -160.56540  -160.56540     0.00000     0.00000     0.00000
  Local    -174.27496  -174.27496  -174.27496     0.00000     0.00000     0.00000
  n-local   -80.96493   -80.40101   -80.08358     0.08245     0.05256     0.02278
  augment     3.51783     3.51783     3.51783     0.00000     0.00000     0.00000
  Kinetic   698.47898   694.57022   689.00781    -0.81605    -0.56299    -0.26507
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61700    -1.61700    -1.61700    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01289    -0.01289    -0.01289    -0.00000     0.00000     0.00000
  in kB      -0.31998    -0.31998    -0.31998    -0.00000     0.00000     0.00000
  external pressure =       -0.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.56
      direct lattice vectors                 reciprocal lattice vectors
     4.011648395  0.000000000 -0.000000000     0.249274089 -0.000000000 -0.000000000
     0.000000000  4.011648395 -0.000000000    -0.000000000  0.249274089 -0.000000000
     0.000000000  0.000000000  4.011648395     0.000000000  0.000000000  0.249274089

  length of vectors
     4.011648395  4.011648395  4.011648395     0.249274089  0.249274089  0.249274089


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.176E+02 0.176E+02 0.176E+02   -.202E+02 -.202E+02 -.202E+02   0.269E+01 0.269E+01 0.269E+01   -.137E-04 -.137E-04 -.137E-04
   -.176E+02 -.176E+02 0.176E+02   0.202E+02 0.202E+02 -.202E+02   -.269E+01 -.269E+01 0.269E+01   0.137E-04 0.137E-04 -.137E-04
   -.176E+02 0.176E+02 -.176E+02   0.202E+02 -.202E+02 0.202E+02   -.269E+01 0.269E+01 -.269E+01   0.137E-04 -.137E-04 0.137E-04
   0.176E+02 -.176E+02 -.176E+02   -.202E+02 0.202E+02 0.202E+02   0.269E+01 -.269E+01 -.269E+01   -.137E-04 0.137E-04 0.137E-04
   0.207E+02 0.207E+02 0.207E+02   -.242E+02 -.242E+02 -.242E+02   0.347E+01 0.347E+01 0.347E+01   -.227E-05 -.227E-05 -.227E-05
   -.207E+02 -.207E+02 0.207E+02   0.242E+02 0.242E+02 -.242E+02   -.347E+01 -.347E+01 0.347E+01   0.227E-05 0.227E-05 -.227E-05
   -.207E+02 0.207E+02 -.207E+02   0.242E+02 -.242E+02 0.242E+02   -.347E+01 0.347E+01 -.347E+01   0.227E-05 -.227E-05 0.227E-05
   0.207E+02 -.207E+02 -.207E+02   -.242E+02 0.242E+02 0.242E+02   0.347E+01 -.347E+01 -.347E+01   -.227E-05 0.227E-05 0.227E-05
   0.177E+02 0.177E+02 0.177E+02   -.228E+02 -.228E+02 -.228E+02   0.507E+01 0.507E+01 0.507E+01   0.190E-04 0.190E-04 0.190E-04
   -.177E+02 -.177E+02 0.177E+02   0.228E+02 0.228E+02 -.228E+02   -.507E+01 -.507E+01 0.507E+01   -.190E-04 -.190E-04 0.190E-04
   -.177E+02 0.177E+02 -.177E+02   0.228E+02 -.228E+02 0.228E+02   -.507E+01 0.507E+01 -.507E+01   -.190E-04 0.190E-04 -.190E-04
   0.177E+02 -.177E+02 -.177E+02   -.228E+02 0.228E+02 0.228E+02   0.507E+01 -.507E+01 -.507E+01   0.190E-04 -.190E-04 -.190E-04
 -----------------------------------------------------------------------------------------------
   0.222E-05 0.218E-05 0.217E-05   -.355E-14 -.355E-14 0.107E-13   -.888E-15 -.888E-15 0.000E+00   -.198E-10 -.198E-10 -.198E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30431      0.30431      0.30431        -0.001284     -0.001284     -0.001284
      1.70151      3.70733      2.31014         0.001284      0.001284     -0.001284
      3.70733      2.31014      1.70151         0.001284     -0.001284      0.001284
      2.31014      1.70151      3.70733        -0.001284      0.001284      0.001284
      3.68567      3.68567      3.68567         0.001989      0.001989      0.001989
      2.33180      0.32598      1.67984        -0.001989     -0.001989      0.001989
      0.32598      1.67984      2.33180        -0.001989      0.001989     -0.001989
      1.67984      2.33180      0.32598         0.001989     -0.001989     -0.001989
      2.45388      2.45388      2.45388        -0.009157     -0.009157     -0.009157
      3.56359      1.55776      0.44806         0.009157      0.009157     -0.009157
      1.55776      0.44806      3.56359         0.009157     -0.009157      0.009157
      0.44806      3.56359      1.55776        -0.009157      0.009157      0.009157
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64435409 eV

  energy  without entropy=      -82.64435409  energy(sigma->0) =      -82.64435409
  enthalpy is  TOTEN    =       -82.64431380 eV   P V=        0.00004030

 d Force = 0.2081208E-03[ 0.135E-03, 0.281E-03]  d Energy = 0.2059110E-03 0.221E-05
 d Force =-0.2248914E+00[-0.224E+00,-0.226E+00]  d Ewald  =-0.4683923E+00 0.244E+00


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


    POTLOK:  cpu time    0.0179: real time    0.0180


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




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


    WAVPRE:  cpu time    0.0082: real time    0.0089
    FEWALD:  cpu time    0.0007: real time    0.0007
    GENKIN:  cpu time    0.0045: real time    0.0045
    ORTHCH:  cpu time    0.0088: real time    0.0088
     LOOP+:  cpu time    1.1646: real time    1.2904


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


    POTLOK:  cpu time    0.0162: real time    0.0168
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.0865: real time    0.0868
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0130: real time    0.0130
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1178: real time    0.1188

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.1297768E-02  (-0.3375087E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438996 magnetization 

 Broyden mixing:
  rms(total) = 0.13035E-01    rms(broyden)= 0.13032E-01
  rms(prec ) = 0.22037E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.23379599
  Ewald energy   TEWEN  =     -1539.70452734
  -Hartree energ DENC   =      -367.91351828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.43611735
  PAW double counting   =      3580.92986957    -3589.62345218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -123.17574929
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06423163 eV

  energy without entropy =      -81.06423163  energy(sigma->0) =      -81.06423163


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




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


    POTLOK:  cpu time    0.0153: real time    0.0156
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1075: real time    0.1078
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0129: real time    0.0130
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1379: real time    0.1385

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.2885467E-03  (-0.4326077E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436514 magnetization 

 Broyden mixing:
  rms(total) = 0.77893E-02    rms(broyden)= 0.77890E-02
  rms(prec ) = 0.13799E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1693
  1.1693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.23379599
  Ewald energy   TEWEN  =     -1539.70452734
  -Hartree energ DENC   =      -368.04389194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.44483301
  PAW double counting   =      3580.56203563    -3589.25643087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -123.05356720
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06452018 eV

  energy without entropy =      -81.06452018  energy(sigma->0) =      -81.06452018


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




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


    POTLOK:  cpu time    0.0139: real time    0.0141
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1030: real time    0.1033
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1318: real time    0.1324

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.6907771E-04  (-0.2015086E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432548 magnetization 

 Broyden mixing:
  rms(total) = 0.26728E-02    rms(broyden)= 0.26727E-02
  rms(prec ) = 0.38499E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5010
  1.0271  1.9749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.23379599
  Ewald energy   TEWEN  =     -1539.70452734
  -Hartree energ DENC   =      -368.19674809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.45446641
  PAW double counting   =      3578.93387996    -3587.62813987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.91041071
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06445110 eV

  energy without entropy =      -81.06445110  energy(sigma->0) =      -81.06445110


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




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


    POTLOK:  cpu time    0.0139: real time    0.0142
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1112: real time    0.1115
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1400: real time    0.1406

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1355997E-05  (-0.2474194E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432245 magnetization 

 Broyden mixing:
  rms(total) = 0.12105E-02    rms(broyden)= 0.12105E-02
  rms(prec ) = 0.17161E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7726
  2.6522  1.1159  1.5498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.23379599
  Ewald energy   TEWEN  =     -1539.70452734
  -Hartree energ DENC   =      -368.22091748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.45604749
  PAW double counting   =      3578.56073714    -3587.25387789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.88894292
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06445246 eV

  energy without entropy =      -81.06445246  energy(sigma->0) =      -81.06445246


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0999: real time    0.1002
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1287: real time    0.1293

 eigenvalue-minimisations  :   764
 total energy-change (2. order) : 0.3251200E-06  (-0.1993452E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432765 magnetization 

 Broyden mixing:
  rms(total) = 0.13387E-03    rms(broyden)= 0.13387E-03
  rms(prec ) = 0.22878E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5861
  2.5393  1.0903  1.0903  1.6246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.23379599
  Ewald energy   TEWEN  =     -1539.70452734
  -Hartree energ DENC   =      -368.20482013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.45509628
  PAW double counting   =      3578.96744503    -3587.65939788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.90527664
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06445213 eV

  energy without entropy =      -81.06445213  energy(sigma->0) =      -81.06445213


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




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


    POTLOK:  cpu time    0.0138: real time    0.0140
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1092: real time    0.1094
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0129
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1382: real time    0.1388

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.2725960E-07  (-0.1730764E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432716 magnetization 

 Broyden mixing:
  rms(total) = 0.57973E-04    rms(broyden)= 0.57972E-04
  rms(prec ) = 0.86331E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5572
  2.6013  1.7985  0.9688  1.2088  1.2088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.23379599
  Ewald energy   TEWEN  =     -1539.70452734
  -Hartree energ DENC   =      -368.20372570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.45502964
  PAW double counting   =      3579.02651236    -3587.71848870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.90628090
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06445211 eV

  energy without entropy =      -81.06445211  energy(sigma->0) =      -81.06445211


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.0722: real time    0.0724
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0874: real time    0.0879

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.8729103E-08  (-0.1378793E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.23379599
  Ewald energy   TEWEN  =     -1539.70452734
  -Hartree energ DENC   =      -368.20426267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.45505891
  PAW double counting   =      3579.02973143    -3587.72170448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.90577650
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06445212 eV

  energy without entropy =      -81.06445212  energy(sigma->0) =      -81.06445212


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2320       2 -50.2320       3 -50.2320       4 -50.2320       5 -31.9875
       6 -31.9875       7 -31.9875       8 -31.9875       9 -63.0376      10 -63.0376
      11 -63.0376      12 -63.0376
 
 
 
 E-fermi :   6.5091     XC(G=0): -11.8679     alpha+bet :-13.2909


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9366      2.00000
      2     -11.5333      2.00000
      3     -11.5333      2.00000
      4     -11.5333      2.00000
      5      -5.9758      2.00000
      6      -5.9758      2.00000
      7      -5.9758      2.00000
      8      -3.6573      2.00000
      9      -3.6573      2.00000
     10      -3.6573      2.00000
     11      -2.0851      2.00000
     12      -2.0851      2.00000
     13      -0.0408      2.00000
     14       1.0653      2.00000
     15       1.0653      2.00000
     16       1.0653      2.00000
     17       3.8425      2.00000
     18       3.8425      2.00000
     19       3.8425      2.00000
     20       6.4504      2.00000
     21      11.2080      0.00000
     22      11.2080      0.00000
     23      11.2080      0.00000
     24      13.2497      0.00000
     25      14.0004      0.00000
     26      14.0004      0.00000
     27      14.0004      0.00000
     28      15.0387      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5728      2.00000
      2     -13.0623      2.00000
      3     -11.2074      2.00000
      4     -10.3749      2.00000
      5      -7.5769      2.00000
      6      -6.6321      2.00000
      7      -4.7264      2.00000
      8      -3.8540      2.00000
      9      -3.6814      2.00000
     10      -2.4507      2.00000
     11      -2.2427      2.00000
     12      -1.6287      2.00000
     13      -0.3966      2.00000
     14       0.5689      2.00000
     15       1.0796      2.00000
     16       1.3023      2.00000
     17       3.4547      2.00000
     18       4.1973      2.00000
     19       4.2125      2.00000
     20       6.1208      2.00000
     21      10.1529      0.00000
     22      12.0335      0.00000
     23      12.4566      0.00000
     24      13.4988      0.00000
     25      14.6306      0.00000
     26      14.7861      0.00000
     27      15.0661      0.00000
     28      15.2648      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5424      2.00000
      2     -14.5424      2.00000
      3     -10.4184      2.00000
      4     -10.4184      2.00000
      5      -7.7363      2.00000
      6      -7.7363      2.00000
      7      -4.2516      2.00000
      8      -4.2516      2.00000
      9      -2.8597      2.00000
     10      -2.8597      2.00000
     11      -1.3530      2.00000
     12      -1.3530      2.00000
     13      -0.2364      2.00000
     14      -0.2364      2.00000
     15       1.1084      2.00000
     16       1.1084      2.00000
     17       3.8473      2.00000
     18       3.8473      2.00000
     19       5.2315      2.00000
     20       5.2315      2.00000
     21      10.8854      0.00000
     22      10.8854      0.00000
     23      14.2076      0.00000
     24      14.2076      0.00000
     25      14.8032      0.00000
     26      14.8032      0.00000
     27      16.2434      0.00000
     28      16.2434      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2256      2.00000
      2     -13.2475      2.00000
      3     -11.6724      2.00000
      4     -10.2317      2.00000
      5      -8.0184      2.00000
      6      -6.5315      2.00000
      7      -4.4330      2.00000
      8      -4.2540      2.00000
      9      -3.3379      2.00000
     10      -2.5280      2.00000
     11      -1.9225      2.00000
     12      -1.6069      2.00000
     13      -0.3941      2.00000
     14       0.4288      2.00000
     15       0.8306      2.00000
     16       1.7428      2.00000
     17       3.4336      2.00000
     18       4.1412      2.00000
     19       4.7612      2.00000
     20       6.0466      2.00000
     21      10.4092      0.00000
     22      12.3793      0.00000
     23      12.7571      0.00000
     24      13.7929      0.00000
     25      14.2669      0.00000
     26      14.7939      0.00000
     27      15.1371      0.00000
     28      16.4759      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2794      2.00000
      2     -14.2794      2.00000
      3     -11.1115      2.00000
      4     -11.1115      2.00000
      5      -7.3630      2.00000
      6      -7.3630      2.00000
      7      -4.1169      2.00000
      8      -4.1169      2.00000
      9      -3.1804      2.00000
     10      -3.1804      2.00000
     11      -1.5588      2.00000
     12      -1.5588      2.00000
     13      -0.0126      2.00000
     14      -0.0126      2.00000
     15       1.4123      2.00000
     16       1.4123      2.00000
     17       4.0027      2.00000
     18       4.0027      2.00000
     19       5.4104      2.00000
     20       5.4104      2.00000
     21      11.4374      0.00000
     22      11.4374      0.00000
     23      13.5234      0.00000
     24      13.5234      0.00000
     25      14.9212      0.00000
     26      14.9212      0.00000
     27      15.9643      0.00000
     28      15.9643      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2794      2.00000
      2     -14.2794      2.00000
      3     -11.1108      2.00000
      4     -11.1108      2.00000
      5      -7.3711      2.00000
      6      -7.3711      2.00000
      7      -4.0681      2.00000
      8      -4.0681      2.00000
      9      -3.1465      2.00000
     10      -3.1465      2.00000
     11      -1.8029      2.00000
     12      -1.8029      2.00000
     13       0.3100      2.00000
     14       0.3100      2.00000
     15       1.2773      2.00000
     16       1.2773      2.00000
     17       3.9338      2.00000
     18       3.9338      2.00000
     19       5.4705      2.00000
     20       5.4705      2.00000
     21      11.3704      0.00000
     22      11.3704      0.00000
     23      14.0225      0.00000
     24      14.0225      0.00000
     25      14.5451      0.00000
     26      14.5451      0.00000
     27      15.3816      0.00000
     28      15.3816      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.9051      2.00000
      2     -13.9051      2.00000
      3     -11.8304      2.00000
      4     -11.8304      2.00000
      5      -6.9940      2.00000
      6      -6.9940      2.00000
      7      -4.2336      2.00000
      8      -4.2336      2.00000
      9      -2.7572      2.00000
     10      -2.7572      2.00000
     11      -2.6939      2.00000
     12      -2.6939      2.00000
     13       1.2352      2.00000
     14       1.2352      2.00000
     15       1.2531      2.00000
     16       1.2531      2.00000
     17       3.9623      2.00000
     18       3.9623      2.00000
     19       5.5562      2.00000
     20       5.5562      2.00000
     21      12.1685      0.00000
     22      12.1685      0.00000
     23      13.3828      0.00000
     24      13.3828      0.00000
     25      14.4353      0.00000
     26      14.4353      0.00000
     27      14.7887      0.00000
     28      14.7887      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8920      2.00000
      2     -13.2375      2.00000
      3     -11.9768      2.00000
      4     -10.5685      2.00000
      5      -8.0924      2.00000
      6      -6.6530      2.00000
      7      -4.9700      2.00000
      8      -3.8610      2.00000
      9      -3.7156      2.00000
     10      -2.0007      2.00000
     11      -1.5541      2.00000
     12      -1.0174      2.00000
     13      -0.4558      2.00000
     14      -0.2201      2.00000
     15       1.5359      2.00000
     16       1.6332      2.00000
     17       3.5403      2.00000
     18       4.1433      2.00000
     19       4.9672      2.00000
     20       5.9670      2.00000
     21      10.8175      0.00000
     22      12.2136      0.00000
     23      12.6079      0.00000
     24      14.1262      0.00000
     25      14.4693      0.00000
     26      15.2340      0.00000
     27      15.5542      0.00000
     28      16.0453      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.0093      2.00000
      2     -14.0093      2.00000
      3     -11.5138      2.00000
      4     -11.5138      2.00000
      5      -7.4661      2.00000
      6      -7.4661      2.00000
      7      -4.7277      2.00000
      8      -4.7277      2.00000
      9      -2.7642      2.00000
     10      -2.7642      2.00000
     11      -0.9687      2.00000
     12      -0.9687      2.00000
     13       0.1765      2.00000
     14       0.1765      2.00000
     15       1.3958      2.00000
     16       1.3958      2.00000
     17       3.9962      2.00000
     18       3.9962      2.00000
     19       5.4470      2.00000
     20       5.4470      2.00000
     21      11.7639      0.00000
     22      11.7639      0.00000
     23      13.2759      0.00000
     24      13.2759      0.00000
     25      14.7459      0.00000
     26      14.7459      0.00000
     27      15.5710      0.00000
     28      15.5710      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.6037      2.00000
      2     -13.6037      2.00000
      3     -12.0785      2.00000
      4     -12.0785      2.00000
      5      -7.3150      2.00000
      6      -7.3150      2.00000
      7      -5.5428      2.00000
      8      -5.5428      2.00000
      9      -1.5855      2.00000
     10      -1.5855      2.00000
     11      -1.5500      2.00000
     12      -1.5500      2.00000
     13       0.9733      2.00000
     14       0.9733      2.00000
     15       1.2351      2.00000
     16       1.2351      2.00000
     17       4.0576      2.00000
     18       4.0576      2.00000
     19       5.3065      2.00000
     20       5.3065      2.00000
     21      12.1082      0.00000
     22      12.1082      0.00000
     23      13.2617      0.00000
     24      13.2617      0.00000
     25      14.6880      0.00000
     26      14.6880      0.00000
     27      14.9651      0.00000
     28      14.9651      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8338      2.00000
      2     -12.8338      2.00000
      3     -12.8338      2.00000
      4     -12.8338      2.00000
      5      -6.9359      2.00000
      6      -6.9359      2.00000
      7      -6.9359      2.00000
      8      -6.9359      2.00000
      9      -0.4663      2.00000
     10      -0.4663      2.00000
     11      -0.4663      2.00000
     12      -0.4663      2.00000
     13       0.7361      2.00000
     14       0.7361      2.00000
     15       0.7361      2.00000
     16       0.7361      2.00000
     17       4.5841      2.00000
     18       4.5841      2.00000
     19       4.5841      2.00000
     20       4.5841      2.00000
     21      12.6244      0.00000
     22      12.6244      0.00000
     23      12.6244      0.00000
     24      12.6244      0.00000
     25      15.2883      0.00000
     26      15.2883      0.00000
     27      15.2883      0.00000
     28      15.2883      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
  9.718  12.912   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.912  17.155   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.925   0.003   0.003   7.692  -0.006  -0.006
  0.003   0.004   0.003  -3.925   0.003  -0.006   7.692  -0.006
  0.003   0.004   0.003   0.003  -3.925  -0.006  -0.006   7.692
 -0.008  -0.011   7.692  -0.006  -0.006 -17.185   0.013   0.013
 -0.008  -0.011  -0.006   7.692  -0.006   0.013 -17.185   0.013
 -0.008  -0.011  -0.006  -0.006   7.692   0.013   0.013 -17.185
 total augmentation occupancy for first ion, spin component:           1
  7.373  -3.278  -0.051  -0.051  -0.051   0.002   0.002   0.002
 -3.278   1.552  -0.016  -0.016  -0.016  -0.005  -0.005  -0.005
 -0.051  -0.016   1.536   0.082   0.082   0.134  -0.006  -0.006
 -0.051  -0.016   0.082   1.536   0.082  -0.006   0.134  -0.006
 -0.051  -0.016   0.082   0.082   1.536  -0.006  -0.006   0.134
  0.002  -0.005   0.134  -0.006  -0.006   0.014  -0.002  -0.002
  0.002  -0.005  -0.006   0.134  -0.006  -0.002   0.014  -0.002
  0.002  -0.005  -0.006  -0.006   0.134  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0133: real time    0.0133
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0133: real time    0.0134
    STRESS:  cpu time    0.0496: real time    0.0497
    FORCOR:  cpu time    0.0152: real time    0.0153
    FORHAR:  cpu time    0.0048: real time    0.0048
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.57985

 E6    (eV) :    -1.1811
 E8    (eV) :    -0.3988
 % E8        : 25.24
    FORVDW:  cpu time    0.1566: real time    0.1576

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.23380   110.23380   110.23380
  Ewald    -513.23548  -513.23548  -513.23548    -0.00000    -0.00000    -0.00000
  Hartree   122.73483   122.73483   122.73483    -0.00000    -0.00000    -0.00000
  E(xc)    -160.55379  -160.55379  -160.55379     0.00000     0.00000     0.00000
  Local    -174.61564  -174.61564  -174.61564     0.00000     0.00000     0.00000
  n-local   -80.95089   -80.39072   -80.06062     0.08245     0.05179     0.02269
  augment     3.51660     3.51660     3.51660     0.00000     0.00000     0.00000
  Kinetic   698.45186   694.50422   688.88479    -0.81017    -0.55623    -0.26286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61566    -1.61566    -1.61566    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05580    -0.05580    -0.05580    -0.00000     0.00000     0.00000
  in kB      -1.38346    -1.38346    -1.38346    -0.00000     0.00000     0.00000
  external pressure =       -1.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.62
      direct lattice vectors                 reciprocal lattice vectors
     4.012916285  0.000000000 -0.000000000     0.249195331 -0.000000000 -0.000000000
     0.000000000  4.012916285  0.000000000    -0.000000000  0.249195331 -0.000000000
     0.000000000  0.000000000  4.012916285     0.000000000 -0.000000000  0.249195331

  length of vectors
     4.012916285  4.012916285  4.012916285     0.249195331  0.249195331  0.249195331


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E+02 0.173E+02 0.173E+02   -.200E+02 -.200E+02 -.200E+02   0.267E+01 0.267E+01 0.267E+01   -.276E-04 -.276E-04 -.276E-04
   -.173E+02 -.173E+02 0.173E+02   0.200E+02 0.200E+02 -.200E+02   -.267E+01 -.267E+01 0.267E+01   0.276E-04 0.276E-04 -.276E-04
   -.173E+02 0.173E+02 -.173E+02   0.200E+02 -.200E+02 0.200E+02   -.267E+01 0.267E+01 -.267E+01   0.276E-04 -.276E-04 0.276E-04
   0.173E+02 -.173E+02 -.173E+02   -.200E+02 0.200E+02 0.200E+02   0.267E+01 -.267E+01 -.267E+01   -.276E-04 0.276E-04 0.276E-04
   0.208E+02 0.208E+02 0.208E+02   -.243E+02 -.243E+02 -.243E+02   0.348E+01 0.348E+01 0.348E+01   -.474E-05 -.474E-05 -.474E-05
   -.208E+02 -.208E+02 0.208E+02   0.243E+02 0.243E+02 -.243E+02   -.348E+01 -.348E+01 0.348E+01   0.474E-05 0.474E-05 -.474E-05
   -.208E+02 0.208E+02 -.208E+02   0.243E+02 -.243E+02 0.243E+02   -.348E+01 0.348E+01 -.348E+01   0.474E-05 -.474E-05 0.474E-05
   0.208E+02 -.208E+02 -.208E+02   -.243E+02 0.243E+02 0.243E+02   0.348E+01 -.348E+01 -.348E+01   -.474E-05 0.474E-05 0.474E-05
   0.180E+02 0.180E+02 0.180E+02   -.232E+02 -.232E+02 -.232E+02   0.516E+01 0.516E+01 0.516E+01   0.353E-04 0.353E-04 0.353E-04
   -.180E+02 -.180E+02 0.180E+02   0.232E+02 0.232E+02 -.232E+02   -.516E+01 -.516E+01 0.516E+01   -.353E-04 -.353E-04 0.353E-04
   -.180E+02 0.180E+02 -.180E+02   0.232E+02 -.232E+02 0.232E+02   -.516E+01 0.516E+01 -.516E+01   -.353E-04 0.353E-04 -.353E-04
   0.180E+02 -.180E+02 -.180E+02   -.232E+02 0.232E+02 0.232E+02   0.516E+01 -.516E+01 -.516E+01   0.353E-04 -.353E-04 -.353E-04
 -----------------------------------------------------------------------------------------------
   0.226E-05 0.221E-05 0.217E-05   0.000E+00 0.355E-14 0.355E-14   0.888E-15 -.888E-15 0.178E-14   -.397E-10 -.397E-10 -.397E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30603      0.30603      0.30603        -0.004582     -0.004582     -0.004582
      1.70043      3.70689      2.31249         0.004582      0.004582     -0.004582
      3.70689      2.31249      1.70043         0.004582     -0.004582      0.004582
      2.31249      1.70043      3.70689        -0.004582      0.004582      0.004582
      3.68910      3.68910      3.68910        -0.013900     -0.013900     -0.013900
      2.33028      0.32382      1.68264         0.013900      0.013900     -0.013900
      0.32382      1.68264      2.33028         0.013900     -0.013900      0.013900
      1.68264      2.33028      0.32382        -0.013900      0.013900      0.013900
      2.45246      2.45246      2.45246        -0.005917     -0.005917     -0.005917
      3.56692      1.56046      0.44600         0.005917      0.005917     -0.005917
      1.56046      0.44600      3.56692         0.005917     -0.005917      0.005917
      0.44600      3.56692      1.56046        -0.005917      0.005917      0.005917
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64430260 eV

  energy  without entropy=      -82.64430260  energy(sigma->0) =      -82.64430260
  enthalpy is  TOTEN    =       -82.64426226 eV   P V=        0.00004033

 d Force =-0.1954194E-04[-0.310E-03, 0.271E-03]  d Energy =-0.5153356E-04 0.320E-04
 d Force =-0.4424478E+00[-0.438E+00,-0.447E+00]  d Ewald  =-0.9290802E+00 0.487E+00


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


    POTLOK:  cpu time    0.0166: real time    0.0167


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




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


    WAVPRE:  cpu time    0.0082: real time    0.0089
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0042: real time    0.0042
    ORTHCH:  cpu time    0.0062: real time    0.0062
     LOOP+:  cpu time    1.1805: real time    1.1874


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


    POTLOK:  cpu time    0.0145: real time    0.0148
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.0858: real time    0.0860
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1160: real time    0.1165

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.8829488E-03  (-0.1151681E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432148 magnetization 

 Broyden mixing:
  rms(total) = 0.75889E-02    rms(broyden)= 0.75870E-02
  rms(prec ) = 0.12935E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.29483032
  Ewald energy   TEWEN  =     -1540.24571934
  -Hartree energ DENC   =      -368.13390666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47505931
  PAW double counting   =      3579.02567785    -3587.71766687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.51507631
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06356916 eV

  energy without entropy =      -81.06356916  energy(sigma->0) =      -81.06356916


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




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


    POTLOK:  cpu time    0.0140: real time    0.0143
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1064: real time    0.1068
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1352: real time    0.1360

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.9532635E-04  (-0.1460403E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434046 magnetization 

 Broyden mixing:
  rms(total) = 0.44926E-02    rms(broyden)= 0.44925E-02
  rms(prec ) = 0.79772E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2321
  1.2321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.29483032
  Ewald energy   TEWEN  =     -1540.24571934
  -Hartree energ DENC   =      -368.05476697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46976574
  PAW double counting   =      3579.42965363    -3588.12111808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.58954234
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06366448 eV

  energy without entropy =      -81.06366448  energy(sigma->0) =      -81.06366448


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1007: real time    0.1009
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0134: real time    0.0135
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1301: real time    0.1307

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.2371781E-04  (-0.7254266E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436313 magnetization 

 Broyden mixing:
  rms(total) = 0.14274E-02    rms(broyden)= 0.14274E-02
  rms(prec ) = 0.20188E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5033
  1.0230  1.9836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.29483032
  Ewald energy   TEWEN  =     -1540.24571934
  -Hartree energ DENC   =      -367.96522438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46414895
  PAW double counting   =      3580.33610487    -3589.02771973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.67329401
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06364077 eV

  energy without entropy =      -81.06364077  energy(sigma->0) =      -81.06364077


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1112: real time    0.1115
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1400: real time    0.1406

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.5734059E-06  (-0.7592406E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436383 magnetization 

 Broyden mixing:
  rms(total) = 0.71179E-03    rms(broyden)= 0.71179E-03
  rms(prec ) = 0.10011E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7860
  2.6683  1.1122  1.5776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.29483032
  Ewald energy   TEWEN  =     -1540.24571934
  -Hartree energ DENC   =      -367.95564006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46351649
  PAW double counting   =      3580.46447310    -3589.15673579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.68159862
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06364134 eV

  energy without entropy =      -81.06364134  energy(sigma->0) =      -81.06364134


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




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


    POTLOK:  cpu time    0.0138: real time    0.0140
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1009: real time    0.1016
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1297: real time    0.1307

 eigenvalue-minimisations  :   764
 total energy-change (2. order) :-0.1585067E-07  (-0.5733865E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436115 magnetization 

 Broyden mixing:
  rms(total) = 0.68250E-04    rms(broyden)= 0.68249E-04
  rms(prec ) = 0.11763E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5820
  2.5372  1.0812  1.0812  1.6283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.29483032
  Ewald energy   TEWEN  =     -1540.24571934
  -Hartree energ DENC   =      -367.96449182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46403655
  PAW double counting   =      3580.18886669    -3588.88183161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.67256471
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06364136 eV

  energy without entropy =      -81.06364136  energy(sigma->0) =      -81.06364136


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1001: real time    0.1003
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1153: real time    0.1158

 eigenvalue-minimisations  :   756
 total energy-change (2. order) :-0.6790287E-08  (-0.5040206E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.29483032
  Ewald energy   TEWEN  =     -1540.24571934
  -Hartree energ DENC   =      -367.96523990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46408504
  PAW double counting   =      3580.15812946    -3588.85107089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.67188861
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06364136 eV

  energy without entropy =      -81.06364136  energy(sigma->0) =      -81.06364136


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2258       2 -50.2258       3 -50.2258       4 -50.2258       5 -31.9787
       6 -31.9787       7 -31.9787       8 -31.9787       9 -63.0294      10 -63.0294
      11 -63.0294      12 -63.0294
 
 
 
 E-fermi :   6.5148     XC(G=0): -11.8713     alpha+bet :-13.2982


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9337      2.00000
      2     -11.5268      2.00000
      3     -11.5268      2.00000
      4     -11.5268      2.00000
      5      -5.9722      2.00000
      6      -5.9722      2.00000
      7      -5.9722      2.00000
      8      -3.6513      2.00000
      9      -3.6513      2.00000
     10      -3.6513      2.00000
     11      -2.0803      2.00000
     12      -2.0803      2.00000
     13      -0.0408      2.00000
     14       1.0769      2.00000
     15       1.0769      2.00000
     16       1.0769      2.00000
     17       3.8455      2.00000
     18       3.8455      2.00000
     19       3.8455      2.00000
     20       6.4697      2.00000
     21      11.2113      0.00000
     22      11.2113      0.00000
     23      11.2113      0.00000
     24      13.2622      0.00000
     25      14.0078      0.00000
     26      14.0078      0.00000
     27      14.0078      0.00000
     28      15.0495      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5696      2.00000
      2     -13.0570      2.00000
      3     -11.2008      2.00000
      4     -10.3677      2.00000
      5      -7.5728      2.00000
      6      -6.6276      2.00000
      7      -4.7213      2.00000
      8      -3.8491      2.00000
      9      -3.6752      2.00000
     10      -2.4463      2.00000
     11      -2.2377      2.00000
     12      -1.6238      2.00000
     13      -0.3962      2.00000
     14       0.5784      2.00000
     15       1.0893      2.00000
     16       1.3094      2.00000
     17       3.4615      2.00000
     18       4.2017      2.00000
     19       4.2180      2.00000
     20       6.1359      2.00000
     21      10.1574      0.00000
     22      12.0402      0.00000
     23      12.4719      0.00000
     24      13.5044      0.00000
     25      14.6400      0.00000
     26      14.8019      0.00000
     27      15.0737      0.00000
     28      15.2634      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5384      2.00000
      2     -14.5384      2.00000
      3     -10.4114      2.00000
      4     -10.4114      2.00000
      5      -7.7315      2.00000
      6      -7.7315      2.00000
      7      -4.2462      2.00000
      8      -4.2462      2.00000
      9      -2.8539      2.00000
     10      -2.8539      2.00000
     11      -1.3496      2.00000
     12      -1.3496      2.00000
     13      -0.2307      2.00000
     14      -0.2307      2.00000
     15       1.1123      2.00000
     16       1.1123      2.00000
     17       3.8552      2.00000
     18       3.8552      2.00000
     19       5.2425      2.00000
     20       5.2425      2.00000
     21      10.8943      0.00000
     22      10.8943      0.00000
     23      14.2194      0.00000
     24      14.2194      0.00000
     25      14.8158      0.00000
     26      14.8158      0.00000
     27      16.2480      0.00000
     28      16.2480      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2221      2.00000
      2     -13.2422      2.00000
      3     -11.6668      2.00000
      4     -10.2247      2.00000
      5      -8.0139      2.00000
      6      -6.5255      2.00000
      7      -4.4274      2.00000
      8      -4.2499      2.00000
      9      -3.3315      2.00000
     10      -2.5225      2.00000
     11      -1.9185      2.00000
     12      -1.6017      2.00000
     13      -0.3925      2.00000
     14       0.4343      2.00000
     15       0.8355      2.00000
     16       1.7516      2.00000
     17       3.4414      2.00000
     18       4.1486      2.00000
     19       4.7676      2.00000
     20       6.0595      2.00000
     21      10.4161      0.00000
     22      12.3901      0.00000
     23      12.7730      0.00000
     24      13.8017      0.00000
     25      14.2728      0.00000
     26      14.7998      0.00000
     27      15.1447      0.00000
     28      16.4828      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2751      2.00000
      2     -14.2751      2.00000
      3     -11.1057      2.00000
      4     -11.1057      2.00000
      5      -7.3570      2.00000
      6      -7.3570      2.00000
      7      -4.1114      2.00000
      8      -4.1114      2.00000
      9      -3.1751      2.00000
     10      -3.1751      2.00000
     11      -1.5536      2.00000
     12      -1.5536      2.00000
     13      -0.0097      2.00000
     14      -0.0097      2.00000
     15       1.4159      2.00000
     16       1.4159      2.00000
     17       4.0125      2.00000
     18       4.0125      2.00000
     19       5.4206      2.00000
     20       5.4206      2.00000
     21      11.4479      0.00000
     22      11.4479      0.00000
     23      13.5367      0.00000
     24      13.5367      0.00000
     25      14.9282      0.00000
     26      14.9282      0.00000
     27      15.9689      0.00000
     28      15.9689      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2751      2.00000
      2     -14.2751      2.00000
      3     -11.1050      2.00000
      4     -11.1050      2.00000
      5      -7.3652      2.00000
      6      -7.3652      2.00000
      7      -4.0623      2.00000
      8      -4.0623      2.00000
      9      -3.1413      2.00000
     10      -3.1413      2.00000
     11      -1.7982      2.00000
     12      -1.7982      2.00000
     13       0.3121      2.00000
     14       0.3121      2.00000
     15       1.2821      2.00000
     16       1.2821      2.00000
     17       3.9442      2.00000
     18       3.9442      2.00000
     19       5.4798      2.00000
     20       5.4798      2.00000
     21      11.3815      0.00000
     22      11.3815      0.00000
     23      14.0322      0.00000
     24      14.0322      0.00000
     25      14.5584      0.00000
     26      14.5584      0.00000
     27      15.3886      0.00000
     28      15.3886      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.9003      2.00000
      2     -13.9003      2.00000
      3     -11.8257      2.00000
      4     -11.8257      2.00000
      5      -6.9872      2.00000
      6      -6.9872      2.00000
      7      -4.2267      2.00000
      8      -4.2267      2.00000
      9      -2.7545      2.00000
     10      -2.7545      2.00000
     11      -2.6891      2.00000
     12      -2.6891      2.00000
     13       1.2363      2.00000
     14       1.2363      2.00000
     15       1.2591      2.00000
     16       1.2591      2.00000
     17       3.9717      2.00000
     18       3.9717      2.00000
     19       5.5670      2.00000
     20       5.5670      2.00000
     21      12.1818      0.00000
     22      12.1818      0.00000
     23      13.3955      0.00000
     24      13.3955      0.00000
     25      14.4424      0.00000
     26      14.4424      0.00000
     27      14.7966      0.00000
     28      14.7966      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8882      2.00000
      2     -13.2321      2.00000
      3     -11.9715      2.00000
      4     -10.5622      2.00000
      5      -8.0876      2.00000
      6      -6.6470      2.00000
      7      -4.9647      2.00000
      8      -3.8570      2.00000
      9      -3.7087      2.00000
     10      -1.9945      2.00000
     11      -1.5487      2.00000
     12      -1.0124      2.00000
     13      -0.4559      2.00000
     14      -0.2156      2.00000
     15       1.5426      2.00000
     16       1.6395      2.00000
     17       3.5483      2.00000
     18       4.1531      2.00000
     19       4.9731      2.00000
     20       5.9785      2.00000
     21      10.8265      0.00000
     22      12.2226      0.00000
     23      12.6251      0.00000
     24      14.1333      0.00000
     25      14.4780      0.00000
     26      15.2433      0.00000
     27      15.5587      0.00000
     28      16.0538      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.0048      2.00000
      2     -14.0048      2.00000
      3     -11.5082      2.00000
      4     -11.5082      2.00000
      5      -7.4609      2.00000
      6      -7.4609      2.00000
      7      -4.7217      2.00000
      8      -4.7217      2.00000
      9      -2.7595      2.00000
     10      -2.7595      2.00000
     11      -0.9633      2.00000
     12      -0.9633      2.00000
     13       0.1803      2.00000
     14       0.1803      2.00000
     15       1.3996      2.00000
     16       1.3996      2.00000
     17       4.0065      2.00000
     18       4.0065      2.00000
     19       5.4555      2.00000
     20       5.4555      2.00000
     21      11.7767      0.00000
     22      11.7767      0.00000
     23      13.2863      0.00000
     24      13.2863      0.00000
     25      14.7534      0.00000
     26      14.7534      0.00000
     27      15.5799      0.00000
     28      15.5799      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5988      2.00000
      2     -13.5988      2.00000
      3     -12.0734      2.00000
      4     -12.0734      2.00000
      5      -7.3099      2.00000
      6      -7.3099      2.00000
      7      -5.5377      2.00000
      8      -5.5377      2.00000
      9      -1.5809      2.00000
     10      -1.5809      2.00000
     11      -1.5441      2.00000
     12      -1.5441      2.00000
     13       0.9788      2.00000
     14       0.9788      2.00000
     15       1.2387      2.00000
     16       1.2387      2.00000
     17       4.0669      2.00000
     18       4.0669      2.00000
     19       5.3146      2.00000
     20       5.3146      2.00000
     21      12.1226      0.00000
     22      12.1226      0.00000
     23      13.2734      0.00000
     24      13.2734      0.00000
     25      14.6958      0.00000
     26      14.6958      0.00000
     27      14.9711      0.00000
     28      14.9711      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8286      2.00000
      2     -12.8286      2.00000
      3     -12.8286      2.00000
      4     -12.8286      2.00000
      5      -6.9316      2.00000
      6      -6.9316      2.00000
      7      -6.9316      2.00000
      8      -6.9316      2.00000
      9      -0.4605      2.00000
     10      -0.4605      2.00000
     11      -0.4605      2.00000
     12      -0.4605      2.00000
     13       0.7419      2.00000
     14       0.7419      2.00000
     15       0.7419      2.00000
     16       0.7419      2.00000
     17       4.5913      2.00000
     18       4.5913      2.00000
     19       4.5913      2.00000
     20       4.5913      2.00000
     21      12.6377      0.00000
     22      12.6377      0.00000
     23      12.6377      0.00000
     24      12.6377      0.00000
     25      15.2984      0.00000
     26      15.2984      0.00000
     27      15.2984      0.00000
     28      15.2984      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
  9.718  12.912   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.912  17.155   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.925   0.003   0.003   7.691  -0.006  -0.006
  0.003   0.004   0.003  -3.925   0.003  -0.006   7.691  -0.006
  0.003   0.004   0.003   0.003  -3.925  -0.006  -0.006   7.691
 -0.008  -0.011   7.691  -0.006  -0.006 -17.183   0.013   0.013
 -0.008  -0.011  -0.006   7.691  -0.006   0.013 -17.183   0.013
 -0.008  -0.011  -0.006  -0.006   7.691   0.013   0.013 -17.183
 total augmentation occupancy for first ion, spin component:           1
  7.374  -3.278  -0.050  -0.050  -0.050   0.002   0.002   0.002
 -3.278   1.552  -0.017  -0.017  -0.017  -0.005  -0.005  -0.005
 -0.050  -0.017   1.536   0.082   0.082   0.134  -0.006  -0.006
 -0.050  -0.017   0.082   1.536   0.082  -0.006   0.134  -0.006
 -0.050  -0.017   0.082   0.082   1.536  -0.006  -0.006   0.134
  0.002  -0.005   0.134  -0.006  -0.006   0.014  -0.002  -0.002
  0.002  -0.005  -0.006   0.134  -0.006  -0.002   0.014  -0.002
  0.002  -0.005  -0.006  -0.006   0.134  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0127: real time    0.0128
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0133: real time    0.0133
    STRESS:  cpu time    0.0495: real time    0.0496
    FORCOR:  cpu time    0.0151: real time    0.0151
    FORHAR:  cpu time    0.0048: real time    0.0048
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.58077

 E6    (eV) :    -1.1818
 E8    (eV) :    -0.3990
 % E8        : 25.24
    FORVDW:  cpu time    0.1569: real time    0.1576

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.29483   110.29483   110.29483
  Ewald    -513.41588  -513.41588  -513.41588    -0.00000    -0.00000    -0.00000
  Hartree   122.65484   122.65484   122.65484    -0.00000    -0.00000    -0.00000
  E(xc)    -160.56060  -160.56060  -160.56060     0.00000     0.00000     0.00000
  Local    -174.41741  -174.41741  -174.41741     0.00000     0.00000     0.00000
  n-local   -80.95912   -80.39676   -80.07405     0.08246     0.05223     0.02274
  augment     3.51731     3.51731     3.51731     0.00000     0.00000     0.00000
  Kinetic   698.46750   694.54256   688.95636    -0.81360    -0.56015    -0.26414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61644    -1.61644    -1.61644    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03119    -0.03119    -0.03119    -0.00000     0.00000     0.00000
  in kB      -0.77374    -0.77374    -0.77374    -0.00000     0.00000     0.00000
  external pressure =       -0.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.59
      direct lattice vectors                 reciprocal lattice vectors
     4.012175934  0.000000000 -0.000000000     0.249241314 -0.000000000 -0.000000000
     0.000000000  4.012175934  0.000000000    -0.000000000  0.249241314 -0.000000000
     0.000000000  0.000000000  4.012175934     0.000000000 -0.000000000  0.249241314

  length of vectors
     4.012175934  4.012175934  4.012175934     0.249241314  0.249241314  0.249241314


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.175E+02 0.175E+02 0.175E+02   -.202E+02 -.202E+02 -.202E+02   0.268E+01 0.268E+01 0.268E+01   0.526E-04 0.526E-04 0.526E-04
   -.175E+02 -.175E+02 0.175E+02   0.202E+02 0.202E+02 -.202E+02   -.268E+01 -.268E+01 0.268E+01   -.526E-04 -.526E-04 0.526E-04
   -.175E+02 0.175E+02 -.175E+02   0.202E+02 -.202E+02 0.202E+02   -.268E+01 0.268E+01 -.268E+01   -.526E-04 0.526E-04 -.526E-04
   0.175E+02 -.175E+02 -.175E+02   -.202E+02 0.202E+02 0.202E+02   0.268E+01 -.268E+01 -.268E+01   0.526E-04 -.526E-04 -.526E-04
   0.208E+02 0.208E+02 0.208E+02   -.243E+02 -.243E+02 -.243E+02   0.347E+01 0.347E+01 0.347E+01   -.122E-05 -.122E-05 -.122E-05
   -.208E+02 -.208E+02 0.208E+02   0.243E+02 0.243E+02 -.243E+02   -.347E+01 -.347E+01 0.347E+01   0.122E-05 0.122E-05 -.122E-05
   -.208E+02 0.208E+02 -.208E+02   0.243E+02 -.243E+02 0.243E+02   -.347E+01 0.347E+01 -.347E+01   0.122E-05 -.122E-05 0.122E-05
   0.208E+02 -.208E+02 -.208E+02   -.243E+02 0.243E+02 0.243E+02   0.347E+01 -.347E+01 -.347E+01   -.122E-05 0.122E-05 0.122E-05
   0.178E+02 0.178E+02 0.178E+02   -.230E+02 -.230E+02 -.230E+02   0.510E+01 0.510E+01 0.510E+01   -.406E-04 -.406E-04 -.406E-04
   -.178E+02 -.178E+02 0.178E+02   0.230E+02 0.230E+02 -.230E+02   -.510E+01 -.510E+01 0.510E+01   0.406E-04 0.406E-04 -.406E-04
   -.178E+02 0.178E+02 -.178E+02   0.230E+02 -.230E+02 0.230E+02   -.510E+01 0.510E+01 -.510E+01   0.406E-04 -.406E-04 0.406E-04
   0.178E+02 -.178E+02 -.178E+02   -.230E+02 0.230E+02 0.230E+02   0.510E+01 -.510E+01 -.510E+01   -.406E-04 0.406E-04 0.406E-04
 -----------------------------------------------------------------------------------------------
   0.224E-05 0.219E-05 0.217E-05   -.711E-14 -.711E-14 0.142E-13   0.178E-14 -.178E-14 -.178E-14   0.478E-10 0.477E-10 0.478E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30503      0.30503      0.30503        -0.002688     -0.002688     -0.002688
      1.70106      3.70715      2.31112         0.002688      0.002688     -0.002688
      3.70715      2.31112      1.70106         0.002688     -0.002688      0.002688
      2.31112      1.70106      3.70715        -0.002688      0.002688      0.002688
      3.68709      3.68709      3.68709        -0.004618     -0.004618     -0.004618
      2.33117      0.32508      1.68101         0.004618      0.004618     -0.004618
      0.32508      1.68101      2.33117         0.004618     -0.004618      0.004618
      1.68101      2.33117      0.32508        -0.004618      0.004618      0.004618
      2.45329      2.45329      2.45329        -0.007798     -0.007798     -0.007798
      3.56497      1.55889      0.44720         0.007798      0.007798     -0.007798
      1.55889      0.44720      3.56497         0.007798     -0.007798      0.007798
      0.44720      3.56497      1.55889        -0.007798      0.007798      0.007798
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64440817 eV

  energy  without entropy=      -82.64440817  energy(sigma->0) =      -82.64440817
  enthalpy is  TOTEN    =       -82.64436785 eV   P V=        0.00004031

 d Force = 0.8216692E-04[-0.166E-04, 0.181E-03]  d Energy = 0.1055924E-03-0.234E-04
 d Force = 0.2570276E+00[ 0.259E+00, 0.255E+00]  d Ewald  = 0.5411920E+00-0.284E+00


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


    POTLOK:  cpu time    0.0166: real time    0.0167


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




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


    WAVPRE:  cpu time    0.0081: real time    0.0088
    FEWALD:  cpu time    0.0002: real time    0.0002
    GENKIN:  cpu time    0.0042: real time    0.0042
    ORTHCH:  cpu time    0.0060: real time    0.0060
     LOOP+:  cpu time    1.0631: real time    1.0699


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


    POTLOK:  cpu time    0.0144: real time    0.0152
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.0857: real time    0.0859
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1154: real time    0.1165

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.4806960E-03  (-0.2040072E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433319 magnetization 

 Broyden mixing:
  rms(total) = 0.33142E-02    rms(broyden)= 0.33134E-02
  rms(prec ) = 0.61827E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.33175198
  Ewald energy   TEWEN  =     -1540.60080325
  -Hartree energ DENC   =      -367.89643711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47640258
  PAW double counting   =      3580.15256153    -3588.84550184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.43436711
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06316066 eV

  energy without entropy =      -81.06316066  energy(sigma->0) =      -81.06316066


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1117: real time    0.1120
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1405: real time    0.1411

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.4497397E-05  (-0.2161401E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434346 magnetization 

 Broyden mixing:
  rms(total) = 0.18400E-02    rms(broyden)= 0.18400E-02
  rms(prec ) = 0.34734E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6523
  1.6523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.33175198
  Ewald energy   TEWEN  =     -1540.60080325
  -Hartree energ DENC   =      -367.82727728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47187458
  PAW double counting   =      3580.40119463    -3589.09384195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.49929643
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06316516 eV

  energy without entropy =      -81.06316516  energy(sigma->0) =      -81.06316516


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1008: real time    0.1012
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1296: real time    0.1303

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.5250446E-05  (-0.2628312E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435949 magnetization 

 Broyden mixing:
  rms(total) = 0.51698E-03    rms(broyden)= 0.51697E-03
  rms(prec ) = 0.84852E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4116
  0.9927  1.8305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.33175198
  Ewald energy   TEWEN  =     -1540.60080325
  -Hartree energ DENC   =      -367.76689894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46798606
  PAW double counting   =      3580.71706020    -3589.40950085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.55598767
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06315991 eV

  energy without entropy =      -81.06315991  energy(sigma->0) =      -81.06315991


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




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


    POTLOK:  cpu time    0.0138: real time    0.0140
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1001: real time    0.1004
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1288: real time    0.1294

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.4718345E-07  (-0.2705123E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435560 magnetization 

 Broyden mixing:
  rms(total) = 0.37353E-03    rms(broyden)= 0.37353E-03
  rms(prec ) = 0.51150E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5791
  2.2798  1.2288  1.2288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.33175198
  Ewald energy   TEWEN  =     -1540.60080325
  -Hartree energ DENC   =      -367.77510884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46847526
  PAW double counting   =      3580.64697166    -3589.33962579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.54805353
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06315995 eV

  energy without entropy =      -81.06315995  energy(sigma->0) =      -81.06315995


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1036: real time    0.1042
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1323: real time    0.1332

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.1274159E-06  (-0.2063677E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435487 magnetization 

 Broyden mixing:
  rms(total) = 0.10572E-03    rms(broyden)= 0.10572E-03
  rms(prec ) = 0.17392E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5281
  2.4411  1.3495  1.3495  0.9724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.33175198
  Ewald energy   TEWEN  =     -1540.60080325
  -Hartree energ DENC   =      -367.77222720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46821941
  PAW double counting   =      3580.53737831    -3589.23015869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.55055319
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06316008 eV

  energy without entropy =      -81.06316008  energy(sigma->0) =      -81.06316008


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




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


    POTLOK:  cpu time    0.0137: real time    0.0139
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0866: real time    0.0868
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1017: real time    0.1022

 eigenvalue-minimisations  :   668
 total energy-change (2. order) :-0.2532943E-09  (-0.3637460E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435487 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.33175198
  Ewald energy   TEWEN  =     -1540.60080325
  -Hartree energ DENC   =      -367.77319924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46827237
  PAW double counting   =      3580.49718625    -3589.18998456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.54961619
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06316008 eV

  energy without entropy =      -81.06316008  energy(sigma->0) =      -81.06316008


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2217       2 -50.2217       3 -50.2217       4 -50.2217       5 -31.9758
       6 -31.9758       7 -31.9758       8 -31.9758       9 -63.0261      10 -63.0261
      11 -63.0261      12 -63.0261
 
 
 
 E-fermi :   6.5197     XC(G=0): -11.8734     alpha+bet :-13.3027


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9325      2.00000
      2     -11.5241      2.00000
      3     -11.5241      2.00000
      4     -11.5241      2.00000
      5      -5.9666      2.00000
      6      -5.9666      2.00000
      7      -5.9666      2.00000
      8      -3.6499      2.00000
      9      -3.6499      2.00000
     10      -3.6499      2.00000
     11      -2.0763      2.00000
     12      -2.0763      2.00000
     13      -0.0372      2.00000
     14       1.0794      2.00000
     15       1.0794      2.00000
     16       1.0794      2.00000
     17       3.8485      2.00000
     18       3.8485      2.00000
     19       3.8485      2.00000
     20       6.4683      2.00000
     21      11.2142      0.00000
     22      11.2142      0.00000
     23      11.2142      0.00000
     24      13.2717      0.00000
     25      14.0113      0.00000
     26      14.0113      0.00000
     27      14.0113      0.00000
     28      15.0634      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5683      2.00000
      2     -13.0547      2.00000
      3     -11.1980      2.00000
      4     -10.3647      2.00000
      5      -7.5680      2.00000
      6      -6.6227      2.00000
      7      -4.7184      2.00000
      8      -3.8452      2.00000
      9      -3.6731      2.00000
     10      -2.4429      2.00000
     11      -2.2347      2.00000
     12      -1.6195      2.00000
     13      -0.3931      2.00000
     14       0.5804      2.00000
     15       1.0919      2.00000
     16       1.3132      2.00000
     17       3.4640      2.00000
     18       4.2061      2.00000
     19       4.2199      2.00000
     20       6.1356      2.00000
     21      10.1602      0.00000
     22      12.0430      0.00000
     23      12.4756      0.00000
     24      13.5079      0.00000
     25      14.6436      0.00000
     26      14.8092      0.00000
     27      15.0781      0.00000
     28      15.2752      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5367      2.00000
      2     -14.5367      2.00000
      3     -10.4083      2.00000
      4     -10.4083      2.00000
      5      -7.7274      2.00000
      6      -7.7274      2.00000
      7      -4.2437      2.00000
      8      -4.2437      2.00000
      9      -2.8504      2.00000
     10      -2.8504      2.00000
     11      -1.3447      2.00000
     12      -1.3447      2.00000
     13      -0.2286      2.00000
     14      -0.2286      2.00000
     15       1.1157      2.00000
     16       1.1157      2.00000
     17       3.8595      2.00000
     18       3.8595      2.00000
     19       5.2429      2.00000
     20       5.2429      2.00000
     21      10.8973      0.00000
     22      10.8973      0.00000
     23      14.2226      0.00000
     24      14.2226      0.00000
     25      14.8199      0.00000
     26      14.8199      0.00000
     27      16.2565      0.00000
     28      16.2565      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2207      2.00000
      2     -13.2400      2.00000
      3     -11.6642      2.00000
      4     -10.2215      2.00000
      5      -8.0098      2.00000
      6      -6.5214      2.00000
      7      -4.4236      2.00000
      8      -4.2474      2.00000
      9      -3.3281      2.00000
     10      -2.5189      2.00000
     11      -1.9152      2.00000
     12      -1.5976      2.00000
     13      -0.3899      2.00000
     14       0.4374      2.00000
     15       0.8388      2.00000
     16       1.7546      2.00000
     17       3.4438      2.00000
     18       4.1523      2.00000
     19       4.7703      2.00000
     20       6.0602      2.00000
     21      10.4193      0.00000
     22      12.3936      0.00000
     23      12.7771      0.00000
     24      13.8052      0.00000
     25      14.2787      0.00000
     26      14.8049      0.00000
     27      15.1503      0.00000
     28      16.4895      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2733      2.00000
      2     -14.2733      2.00000
      3     -11.1028      2.00000
      4     -11.1028      2.00000
      5      -7.3533      2.00000
      6      -7.3533      2.00000
      7      -4.1085      2.00000
      8      -4.1085      2.00000
      9      -3.1715      2.00000
     10      -3.1715      2.00000
     11      -1.5497      2.00000
     12      -1.5497      2.00000
     13      -0.0071      2.00000
     14      -0.0071      2.00000
     15       1.4198      2.00000
     16       1.4198      2.00000
     17       4.0161      2.00000
     18       4.0161      2.00000
     19       5.4219      2.00000
     20       5.4219      2.00000
     21      11.4520      0.00000
     22      11.4520      0.00000
     23      13.5404      0.00000
     24      13.5404      0.00000
     25      14.9333      0.00000
     26      14.9333      0.00000
     27      15.9767      0.00000
     28      15.9767      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2733      2.00000
      2     -14.2733      2.00000
      3     -11.1022      2.00000
      4     -11.1022      2.00000
      5      -7.3614      2.00000
      6      -7.3614      2.00000
      7      -4.0592      2.00000
      8      -4.0592      2.00000
      9      -3.1378      2.00000
     10      -3.1378      2.00000
     11      -1.7948      2.00000
     12      -1.7948      2.00000
     13       0.3157      2.00000
     14       0.3157      2.00000
     15       1.2855      2.00000
     16       1.2855      2.00000
     17       3.9475      2.00000
     18       3.9475      2.00000
     19       5.4816      2.00000
     20       5.4816      2.00000
     21      11.3855      0.00000
     22      11.3855      0.00000
     23      14.0377      0.00000
     24      14.0377      0.00000
     25      14.5605      0.00000
     26      14.5605      0.00000
     27      15.3938      0.00000
     28      15.3938      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8982      2.00000
      2     -13.8982      2.00000
      3     -11.8232      2.00000
      4     -11.8232      2.00000
      5      -6.9836      2.00000
      6      -6.9836      2.00000
      7      -4.2231      2.00000
      8      -4.2231      2.00000
      9      -2.7523      2.00000
     10      -2.7523      2.00000
     11      -2.6852      2.00000
     12      -2.6852      2.00000
     13       1.2400      2.00000
     14       1.2400      2.00000
     15       1.2631      2.00000
     16       1.2631      2.00000
     17       3.9754      2.00000
     18       3.9754      2.00000
     19       5.5685      2.00000
     20       5.5685      2.00000
     21      12.1883      0.00000
     22      12.1883      0.00000
     23      13.3982      0.00000
     24      13.3982      0.00000
     25      14.4487      0.00000
     26      14.4487      0.00000
     27      14.8006      0.00000
     28      14.8006      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8867      2.00000
      2     -13.2298      2.00000
      3     -11.9689      2.00000
      4     -10.5590      2.00000
      5      -8.0845      2.00000
      6      -6.6435      2.00000
      7      -4.9609      2.00000
      8      -3.8547      2.00000
      9      -3.7050      2.00000
     10      -1.9905      2.00000
     11      -1.5444      2.00000
     12      -1.0082      2.00000
     13      -0.4529      2.00000
     14      -0.2135      2.00000
     15       1.5463      2.00000
     16       1.6425      2.00000
     17       3.5510      2.00000
     18       4.1566      2.00000
     19       4.9762      2.00000
     20       5.9799      2.00000
     21      10.8298      0.00000
     22      12.2275      0.00000
     23      12.6289      0.00000
     24      14.1360      0.00000
     25      14.4837      0.00000
     26      15.2469      0.00000
     27      15.5665      0.00000
     28      16.0586      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.0028      2.00000
      2     -14.0028      2.00000
      3     -11.5053      2.00000
      4     -11.5053      2.00000
      5      -7.4580      2.00000
      6      -7.4580      2.00000
      7      -4.7184      2.00000
      8      -4.7184      2.00000
      9      -2.7563      2.00000
     10      -2.7563      2.00000
     11      -0.9590      2.00000
     12      -0.9590      2.00000
     13       0.1835      2.00000
     14       0.1835      2.00000
     15       1.4033      2.00000
     16       1.4033      2.00000
     17       4.0097      2.00000
     18       4.0097      2.00000
     19       5.4580      2.00000
     20       5.4580      2.00000
     21      11.7809      0.00000
     22      11.7809      0.00000
     23      13.2910      0.00000
     24      13.2910      0.00000
     25      14.7576      0.00000
     26      14.7576      0.00000
     27      15.5843      0.00000
     28      15.5843      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5966      2.00000
      2     -13.5966      2.00000
      3     -12.0708      2.00000
      4     -12.0708      2.00000
      5      -7.3073      2.00000
      6      -7.3073      2.00000
      7      -5.5349      2.00000
      8      -5.5349      2.00000
      9      -1.5775      2.00000
     10      -1.5775      2.00000
     11      -1.5397      2.00000
     12      -1.5397      2.00000
     13       0.9829      2.00000
     14       0.9829      2.00000
     15       1.2423      2.00000
     16       1.2423      2.00000
     17       4.0703      2.00000
     18       4.0703      2.00000
     19       5.3177      2.00000
     20       5.3177      2.00000
     21      12.1277      0.00000
     22      12.1277      0.00000
     23      13.2781      0.00000
     24      13.2781      0.00000
     25      14.6990      0.00000
     26      14.6990      0.00000
     27      14.9765      0.00000
     28      14.9765      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8261      2.00000
      2     -12.8261      2.00000
      3     -12.8261      2.00000
      4     -12.8261      2.00000
      5      -6.9293      2.00000
      6      -6.9293      2.00000
      7      -6.9293      2.00000
      8      -6.9293      2.00000
      9      -0.4557      2.00000
     10      -0.4557      2.00000
     11      -0.4557      2.00000
     12      -0.4557      2.00000
     13       0.7452      2.00000
     14       0.7452      2.00000
     15       0.7452      2.00000
     16       0.7452      2.00000
     17       4.5952      2.00000
     18       4.5952      2.00000
     19       4.5952      2.00000
     20       4.5952      2.00000
     21      12.6431      0.00000
     22      12.6431      0.00000
     23      12.6431      0.00000
     24      12.6431      0.00000
     25      15.3003      0.00000
     26      15.3003      0.00000
     27      15.3003      0.00000
     28      15.3003      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
  9.718  12.912   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.912  17.154   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.925   0.003   0.003   7.691  -0.006  -0.006
  0.003   0.004   0.003  -3.925   0.003  -0.006   7.691  -0.006
  0.003   0.004   0.003   0.003  -3.925  -0.006  -0.006   7.691
 -0.008  -0.011   7.691  -0.006  -0.006 -17.182   0.013   0.013
 -0.008  -0.011  -0.006   7.691  -0.006   0.013 -17.182   0.013
 -0.008  -0.011  -0.006  -0.006   7.691   0.013   0.013 -17.182
 total augmentation occupancy for first ion, spin component:           1
  7.375  -3.279  -0.050  -0.050  -0.050   0.002   0.002   0.002
 -3.279   1.553  -0.017  -0.017  -0.017  -0.005  -0.005  -0.005
 -0.050  -0.017   1.536   0.082   0.082   0.135  -0.006  -0.006
 -0.050  -0.017   0.082   1.536   0.082  -0.006   0.135  -0.006
 -0.050  -0.017   0.082   0.082   1.536  -0.006  -0.006   0.135
  0.002  -0.005   0.135  -0.006  -0.006   0.014  -0.002  -0.002
  0.002  -0.005  -0.006   0.135  -0.006  -0.002   0.014  -0.002
  0.002  -0.005  -0.006  -0.006   0.135  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0127: real time    0.0128
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0134: real time    0.0134
    STRESS:  cpu time    0.0496: real time    0.0497
    FORCOR:  cpu time    0.0150: real time    0.0151
    FORHAR:  cpu time    0.0049: real time    0.0049
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.58130

 E6    (eV) :    -1.1822
 E8    (eV) :    -0.3991
 % E8        : 25.24
    FORVDW:  cpu time    0.1562: real time    0.1569

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.33175   110.33175   110.33175
  Ewald    -513.53424  -513.53424  -513.53424    -0.00000    -0.00000    -0.00000
  Hartree   122.59157   122.59157   122.59157    -0.00000    -0.00000    -0.00000
  E(xc)    -160.56403  -160.56403  -160.56403     0.00000     0.00000     0.00000
  Local    -174.27171  -174.27171  -174.27171     0.00000     0.00000     0.00000
  n-local   -80.95901   -80.39553   -80.06634     0.08260     0.05249     0.02284
  augment     3.51674     3.51674     3.51674     0.00000     0.00000     0.00000
  Kinetic   698.50471   694.57257   688.95341    -0.81383    -0.56214    -0.26468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61695    -1.61695    -1.61695    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01027    -0.01027    -0.01027     0.00000     0.00000     0.00000
  in kB      -0.25497    -0.25497    -0.25497     0.00000     0.00000     0.00000
  external pressure =       -0.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.56
      direct lattice vectors                 reciprocal lattice vectors
     4.011728336  0.000000000 -0.000000000     0.249269122 -0.000000000 -0.000000000
     0.000000000  4.011728336  0.000000000    -0.000000000  0.249269122 -0.000000000
     0.000000000  0.000000000  4.011728336     0.000000000 -0.000000000  0.249269122

  length of vectors
     4.011728336  4.011728336  4.011728336     0.249269122  0.249269122  0.249269122


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.175E+02 0.175E+02 0.175E+02   -.202E+02 -.202E+02 -.202E+02   0.269E+01 0.269E+01 0.269E+01   -.249E-04 -.249E-04 -.249E-04
   -.175E+02 -.175E+02 0.175E+02   0.202E+02 0.202E+02 -.202E+02   -.269E+01 -.269E+01 0.269E+01   0.249E-04 0.249E-04 -.249E-04
   -.175E+02 0.175E+02 -.175E+02   0.202E+02 -.202E+02 0.202E+02   -.269E+01 0.269E+01 -.269E+01   0.249E-04 -.249E-04 0.249E-04
   0.175E+02 -.175E+02 -.175E+02   -.202E+02 0.202E+02 0.202E+02   0.269E+01 -.269E+01 -.269E+01   -.249E-04 0.249E-04 0.249E-04
   0.208E+02 0.208E+02 0.208E+02   -.242E+02 -.242E+02 -.242E+02   0.347E+01 0.347E+01 0.347E+01   -.158E-04 -.158E-04 -.158E-04
   -.208E+02 -.208E+02 0.208E+02   0.242E+02 0.242E+02 -.242E+02   -.347E+01 -.347E+01 0.347E+01   0.158E-04 0.158E-04 -.158E-04
   -.208E+02 0.208E+02 -.208E+02   0.242E+02 -.242E+02 0.242E+02   -.347E+01 0.347E+01 -.347E+01   0.158E-04 -.158E-04 0.158E-04
   0.208E+02 -.208E+02 -.208E+02   -.242E+02 0.242E+02 0.242E+02   0.347E+01 -.347E+01 -.347E+01   -.158E-04 0.158E-04 0.158E-04
   0.179E+02 0.179E+02 0.179E+02   -.231E+02 -.231E+02 -.231E+02   0.514E+01 0.514E+01 0.514E+01   -.194E-03 -.194E-03 -.194E-03
   -.179E+02 -.179E+02 0.179E+02   0.231E+02 0.231E+02 -.231E+02   -.514E+01 -.514E+01 0.514E+01   0.194E-03 0.194E-03 -.194E-03
   -.179E+02 0.179E+02 -.179E+02   0.231E+02 -.231E+02 0.231E+02   -.514E+01 0.514E+01 -.514E+01   0.194E-03 -.194E-03 0.194E-03
   0.179E+02 -.179E+02 -.179E+02   -.231E+02 0.231E+02 0.231E+02   0.514E+01 -.514E+01 -.514E+01   -.194E-03 0.194E-03 0.194E-03
 -----------------------------------------------------------------------------------------------
   0.224E-05 0.220E-05 0.217E-05   -.142E-13 0.711E-14 -.178E-13   -.178E-14 0.178E-14 0.000E+00   0.779E-11 0.780E-11 0.789E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30499      0.30499      0.30499        -0.000058     -0.000058     -0.000058
      1.70087      3.70674      2.31086         0.000058      0.000058     -0.000058
      3.70674      2.31086      1.70087         0.000058     -0.000058      0.000058
      2.31086      1.70087      3.70674        -0.000058      0.000058      0.000058
      3.68663      3.68663      3.68663        -0.004166     -0.004166     -0.004166
      2.33096      0.32509      1.68077         0.004166      0.004166     -0.004166
      0.32509      1.68077      2.33096         0.004166     -0.004166      0.004166
      1.68077      2.33096      0.32509        -0.004166      0.004166      0.004166
      2.45241      2.45241      2.45241        -0.004712     -0.004712     -0.004712
      3.56519      1.55932      0.44654         0.004712      0.004712     -0.004712
      1.55932      0.44654      3.56519         0.004712     -0.004712      0.004712
      0.44654      3.56519      1.55932        -0.004712      0.004712      0.004712
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64446413 eV

  energy  without entropy=      -82.64446413  energy(sigma->0) =      -82.64446413
  enthalpy is  TOTEN    =       -82.64442383 eV   P V=        0.00004030

 d Force = 0.4843965E-04[ 0.370E-04, 0.599E-04]  d Energy = 0.5597291E-04-0.753E-05
 d Force = 0.1832147E+00[ 0.184E+00, 0.183E+00]  d Ewald  = 0.3550839E+00-0.172E+00


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


    POTLOK:  cpu time    0.0166: real time    0.0166


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000056  1 .order   -0.000055   -0.000070   -0.000040
  (g-gl).g = 0.124E-04      g.g   = 0.127E-04  gl.gl    = 0.444E-04
 g(Force)  = 0.103E-04   g(Stress)= 0.235E-05 ortho     =-0.697E-07
 gamma     =   0.27794
 trial     =   5.55031
 opt step  =  11.58788  (harmonic =  13.04138) maximal distance =0.00127594
 next E    =   -82.644447   (d E  =  -0.00008)


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


    WAVPRE:  cpu time    0.0082: real time    0.0088
    FEWALD:  cpu time    0.0002: real time    0.0002
    GENKIN:  cpu time    0.0041: real time    0.0041
    ORTHCH:  cpu time    0.0060: real time    0.0060
     LOOP+:  cpu time    1.0452: real time    1.0518


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


    POTLOK:  cpu time    0.0142: real time    0.0149
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.0856: real time    0.0858
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1155: real time    0.1164

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.5569459E-03  (-0.2414387E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432380 magnetization 

 Broyden mixing:
  rms(total) = 0.36012E-02    rms(broyden)= 0.36004E-02
  rms(prec ) = 0.67246E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37193373
  Ewald energy   TEWEN  =     -1540.98806246
  -Hartree energ DENC   =      -367.69863054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.48170119
  PAW double counting   =      3580.46022894    -3589.15305671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.28994982
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06260314 eV

  energy without entropy =      -81.06260314  energy(sigma->0) =      -81.06260314


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1121: real time    0.1124
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1410: real time    0.1416

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.5392665E-05  (-0.2565832E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433487 magnetization 

 Broyden mixing:
  rms(total) = 0.20013E-02    rms(broyden)= 0.20013E-02
  rms(prec ) = 0.37809E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6502
  1.6502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37193373
  Ewald energy   TEWEN  =     -1540.98806246
  -Hartree energ DENC   =      -367.62339011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47677554
  PAW double counting   =      3580.72974461    -3589.42225765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.36058474
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06260853 eV

  energy without entropy =      -81.06260853  energy(sigma->0) =      -81.06260853


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




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


    POTLOK:  cpu time    0.0138: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1012: real time    0.1014
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1301: real time    0.1307

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.6239712E-05  (-0.3122212E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435234 magnetization 

 Broyden mixing:
  rms(total) = 0.56304E-03    rms(broyden)= 0.56302E-03
  rms(prec ) = 0.92511E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4109
  0.9939  1.8280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37193373
  Ewald energy   TEWEN  =     -1540.98806246
  -Hartree energ DENC   =      -367.55760255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47254072
  PAW double counting   =      3581.07070692    -3589.76299670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.42235448
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06260229 eV

  energy without entropy =      -81.06260229  energy(sigma->0) =      -81.06260229


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1105: real time    0.1111
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0129: real time    0.0129
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1396: real time    0.1405

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.4931871E-07  (-0.3219129E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434810 magnetization 

 Broyden mixing:
  rms(total) = 0.40649E-03    rms(broyden)= 0.40648E-03
  rms(prec ) = 0.55697E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5772
  2.2763  1.2277  1.2277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37193373
  Ewald energy   TEWEN  =     -1540.98806246
  -Hartree energ DENC   =      -367.56657801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47307588
  PAW double counting   =      3580.99422216    -3589.68674441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.41368177
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06260234 eV

  energy without entropy =      -81.06260234  energy(sigma->0) =      -81.06260234


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1026: real time    0.1029
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1316: real time    0.1322

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.1408534E-06  (-0.2462992E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434731 magnetization 

 Broyden mixing:
  rms(total) = 0.11551E-03    rms(broyden)= 0.11551E-03
  rms(prec ) = 0.18981E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5278
  2.4412  1.3487  1.3487  0.9726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37193373
  Ewald energy   TEWEN  =     -1540.98806246
  -Hartree energ DENC   =      -367.56341482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47279612
  PAW double counting   =      3580.87483590    -3589.56749549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.41642801
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06260248 eV

  energy without entropy =      -81.06260248  energy(sigma->0) =      -81.06260248


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0138: real time    0.0140
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0929: real time    0.0931
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1081: real time    0.1086

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.5438778E-09  (-0.4363942E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434731 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37193373
  Ewald energy   TEWEN  =     -1540.98806246
  -Hartree energ DENC   =      -367.56446811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47285325
  PAW double counting   =      3580.83102709    -3589.52370634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.41541219
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06260248 eV

  energy without entropy =      -81.06260248  energy(sigma->0) =      -81.06260248


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2172       2 -50.2172       3 -50.2172       4 -50.2172       5 -31.9726
       6 -31.9726       7 -31.9726       8 -31.9726       9 -63.0224      10 -63.0224
      11 -63.0224      12 -63.0224
 
 
 
 E-fermi :   6.5251     XC(G=0): -11.8757     alpha+bet :-13.3075


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9313      2.00000
      2     -11.5211      2.00000
      3     -11.5211      2.00000
      4     -11.5211      2.00000
      5      -5.9605      2.00000
      6      -5.9605      2.00000
      7      -5.9605      2.00000
      8      -3.6484      2.00000
      9      -3.6484      2.00000
     10      -3.6484      2.00000
     11      -2.0719      2.00000
     12      -2.0719      2.00000
     13      -0.0332      2.00000
     14       1.0822      2.00000
     15       1.0822      2.00000
     16       1.0822      2.00000
     17       3.8517      2.00000
     18       3.8517      2.00000
     19       3.8517      2.00000
     20       6.4668      2.00000
     21      11.2174      0.00000
     22      11.2174      0.00000
     23      11.2174      0.00000
     24      13.2820      0.00000
     25      14.0152      0.00000
     26      14.0152      0.00000
     27      14.0152      0.00000
     28      15.0785      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5669      2.00000
      2     -13.0522      2.00000
      3     -11.1949      2.00000
      4     -10.3614      2.00000
      5      -7.5629      2.00000
      6      -6.6175      2.00000
      7      -4.7152      2.00000
      8      -3.8410      2.00000
      9      -3.6707      2.00000
     10      -2.4393      2.00000
     11      -2.2313      2.00000
     12      -1.6147      2.00000
     13      -0.3897      2.00000
     14       0.5827      2.00000
     15       1.0947      2.00000
     16       1.3174      2.00000
     17       3.4667      2.00000
     18       4.2110      2.00000
     19       4.2220      2.00000
     20       6.1354      2.00000
     21      10.1633      0.00000
     22      12.0460      0.00000
     23      12.4796      0.00000
     24      13.5116      0.00000
     25      14.6475      0.00000
     26      14.8170      0.00000
     27      15.0830      0.00000
     28      15.2881      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5348      2.00000
      2     -14.5348      2.00000
      3     -10.4049      2.00000
      4     -10.4049      2.00000
      5      -7.7229      2.00000
      6      -7.7229      2.00000
      7      -4.2411      2.00000
      8      -4.2411      2.00000
      9      -2.8466      2.00000
     10      -2.8466      2.00000
     11      -1.3393      2.00000
     12      -1.3393      2.00000
     13      -0.2263      2.00000
     14      -0.2263      2.00000
     15       1.1193      2.00000
     16       1.1193      2.00000
     17       3.8642      2.00000
     18       3.8642      2.00000
     19       5.2434      2.00000
     20       5.2434      2.00000
     21      10.9005      0.00000
     22      10.9005      0.00000
     23      14.2260      0.00000
     24      14.2260      0.00000
     25      14.8244      0.00000
     26      14.8244      0.00000
     27      16.2658      0.00000
     28      16.2658      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2191      2.00000
      2     -13.2375      2.00000
      3     -11.6613      2.00000
      4     -10.2181      2.00000
      5      -8.0054      2.00000
      6      -6.5168      2.00000
      7      -4.4194      2.00000
      8      -4.2447      2.00000
      9      -3.3244      2.00000
     10      -2.5149      2.00000
     11      -1.9117      2.00000
     12      -1.5931      2.00000
     13      -0.3871      2.00000
     14       0.4408      2.00000
     15       0.8424      2.00000
     16       1.7579      2.00000
     17       3.4464      2.00000
     18       4.1564      2.00000
     19       4.7732      2.00000
     20       6.0609      2.00000
     21      10.4229      0.00000
     22      12.3973      0.00000
     23      12.7815      0.00000
     24      13.8091      0.00000
     25      14.2852      0.00000
     26      14.8105      0.00000
     27      15.1565      0.00000
     28      16.4966      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2713      2.00000
      2     -14.2713      2.00000
      3     -11.0996      2.00000
      4     -11.0996      2.00000
      5      -7.3492      2.00000
      6      -7.3492      2.00000
      7      -4.1053      2.00000
      8      -4.1053      2.00000
      9      -3.1676      2.00000
     10      -3.1676      2.00000
     11      -1.5454      2.00000
     12      -1.5454      2.00000
     13      -0.0043      2.00000
     14      -0.0043      2.00000
     15       1.4241      2.00000
     16       1.4241      2.00000
     17       4.0202      2.00000
     18       4.0202      2.00000
     19       5.4234      2.00000
     20       5.4234      2.00000
     21      11.4564      0.00000
     22      11.4564      0.00000
     23      13.5443      0.00000
     24      13.5443      0.00000
     25      14.9390      0.00000
     26      14.9390      0.00000
     27      15.9851      0.00000
     28      15.9851      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2713      2.00000
      2     -14.2713      2.00000
      3     -11.0990      2.00000
      4     -11.0990      2.00000
      5      -7.3574      2.00000
      6      -7.3574      2.00000
      7      -4.0557      2.00000
      8      -4.0557      2.00000
      9      -3.1340      2.00000
     10      -3.1340      2.00000
     11      -1.7911      2.00000
     12      -1.7911      2.00000
     13       0.3196      2.00000
     14       0.3196      2.00000
     15       1.2892      2.00000
     16       1.2892      2.00000
     17       3.9510      2.00000
     18       3.9510      2.00000
     19       5.4835      2.00000
     20       5.4835      2.00000
     21      11.3898      0.00000
     22      11.3898      0.00000
     23      14.0438      0.00000
     24      14.0438      0.00000
     25      14.5628      0.00000
     26      14.5628      0.00000
     27      15.3994      0.00000
     28      15.3994      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8960      2.00000
      2     -13.8960      2.00000
      3     -11.8204      2.00000
      4     -11.8204      2.00000
      5      -6.9797      2.00000
      6      -6.9797      2.00000
      7      -4.2192      2.00000
      8      -4.2192      2.00000
      9      -2.7498      2.00000
     10      -2.7498      2.00000
     11      -2.6808      2.00000
     12      -2.6808      2.00000
     13       1.2441      2.00000
     14       1.2441      2.00000
     15       1.2675      2.00000
     16       1.2675      2.00000
     17       3.9794      2.00000
     18       3.9794      2.00000
     19       5.5702      2.00000
     20       5.5702      2.00000
     21      12.1954      0.00000
     22      12.1954      0.00000
     23      13.4011      0.00000
     24      13.4011      0.00000
     25      14.4555      0.00000
     26      14.4555      0.00000
     27      14.8050      0.00000
     28      14.8050      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8849      2.00000
      2     -13.2273      2.00000
      3     -11.9661      2.00000
      4     -10.5555      2.00000
      5      -8.0810      2.00000
      6      -6.6397      2.00000
      7      -4.9568      2.00000
      8      -3.8522      2.00000
      9      -3.7009      2.00000
     10      -1.9861      2.00000
     11      -1.5397      2.00000
     12      -1.0036      2.00000
     13      -0.4496      2.00000
     14      -0.2112      2.00000
     15       1.5504      2.00000
     16       1.6459      2.00000
     17       3.5540      2.00000
     18       4.1603      2.00000
     19       4.9797      2.00000
     20       5.9815      2.00000
     21      10.8334      0.00000
     22      12.2328      0.00000
     23      12.6331      0.00000
     24      14.1389      0.00000
     25      14.4899      0.00000
     26      15.2508      0.00000
     27      15.5750      0.00000
     28      16.0638      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.0007      2.00000
      2     -14.0007      2.00000
      3     -11.5022      2.00000
      4     -11.5022      2.00000
      5      -7.4548      2.00000
      6      -7.4548      2.00000
      7      -4.7147      2.00000
      8      -4.7147      2.00000
      9      -2.7528      2.00000
     10      -2.7528      2.00000
     11      -0.9543      2.00000
     12      -0.9543      2.00000
     13       0.1871      2.00000
     14       0.1871      2.00000
     15       1.4073      2.00000
     16       1.4073      2.00000
     17       4.0133      2.00000
     18       4.0133      2.00000
     19       5.4608      2.00000
     20       5.4608      2.00000
     21      11.7855      0.00000
     22      11.7855      0.00000
     23      13.2962      0.00000
     24      13.2962      0.00000
     25      14.7621      0.00000
     26      14.7621      0.00000
     27      15.5891      0.00000
     28      15.5891      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5942      2.00000
      2     -13.5942      2.00000
      3     -12.0679      2.00000
      4     -12.0679      2.00000
      5      -7.3044      2.00000
      6      -7.3044      2.00000
      7      -5.5317      2.00000
      8      -5.5317      2.00000
      9      -1.5738      2.00000
     10      -1.5738      2.00000
     11      -1.5349      2.00000
     12      -1.5349      2.00000
     13       0.9873      2.00000
     14       0.9873      2.00000
     15       1.2464      2.00000
     16       1.2464      2.00000
     17       4.0741      2.00000
     18       4.0741      2.00000
     19       5.3211      2.00000
     20       5.3211      2.00000
     21      12.1333      0.00000
     22      12.1333      0.00000
     23      13.2832      0.00000
     24      13.2832      0.00000
     25      14.7025      0.00000
     26      14.7025      0.00000
     27      14.9823      0.00000
     28      14.9823      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8233      2.00000
      2     -12.8233      2.00000
      3     -12.8233      2.00000
      4     -12.8233      2.00000
      5      -6.9269      2.00000
      6      -6.9269      2.00000
      7      -6.9269      2.00000
      8      -6.9269      2.00000
      9      -0.4504      2.00000
     10      -0.4504      2.00000
     11      -0.4504      2.00000
     12      -0.4504      2.00000
     13       0.7488      2.00000
     14       0.7488      2.00000
     15       0.7488      2.00000
     16       0.7488      2.00000
     17       4.5995      2.00000
     18       4.5995      2.00000
     19       4.5995      2.00000
     20       4.5995      2.00000
     21      12.6490      0.00000
     22      12.6490      0.00000
     23      12.6490      0.00000
     24      12.6490      0.00000
     25      15.3025      0.00000
     26      15.3025      0.00000
     27      15.3025      0.00000
     28      15.3025      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
  9.717  12.911   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.911  17.154   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.925   0.003   0.003   7.690  -0.006  -0.006
  0.003   0.004   0.003  -3.925   0.003  -0.006   7.690  -0.006
  0.003   0.004   0.003   0.003  -3.925  -0.006  -0.006   7.690
 -0.008  -0.011   7.690  -0.006  -0.006 -17.182   0.013   0.013
 -0.008  -0.011  -0.006   7.690  -0.006   0.013 -17.182   0.013
 -0.008  -0.011  -0.006  -0.006   7.690   0.013   0.013 -17.182
 total augmentation occupancy for first ion, spin component:           1
  7.376  -3.280  -0.049  -0.049  -0.049   0.003   0.003   0.003
 -3.280   1.553  -0.017  -0.017  -0.017  -0.005  -0.005  -0.005
 -0.049  -0.017   1.536   0.082   0.082   0.135  -0.006  -0.006
 -0.049  -0.017   0.082   1.536   0.082  -0.006   0.135  -0.006
 -0.049  -0.017   0.082   0.082   1.536  -0.006  -0.006   0.135
  0.003  -0.005   0.135  -0.006  -0.006   0.014  -0.002  -0.002
  0.003  -0.005  -0.006   0.135  -0.006  -0.002   0.014  -0.002
  0.003  -0.005  -0.006  -0.006   0.135  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0128: real time    0.0128
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0134: real time    0.0135
    STRESS:  cpu time    0.0497: real time    0.0498
    FORCOR:  cpu time    0.0151: real time    0.0152
    FORHAR:  cpu time    0.0049: real time    0.0049
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.58189

 E6    (eV) :    -1.1826
 E8    (eV) :    -0.3993
 % E8        : 25.24
    FORVDW:  cpu time    0.1568: real time    0.1578

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.37193   110.37193   110.37193
  Ewald    -513.66333  -513.66333  -513.66333    -0.00000    -0.00000    -0.00000
  Hartree   122.52204   122.52204   122.52204    -0.00000    -0.00000    -0.00000
  E(xc)    -160.56780  -160.56780  -160.56780     0.00000     0.00000     0.00000
  Local    -174.11258  -174.11258  -174.11258     0.00000     0.00000     0.00000
  n-local   -80.95859   -80.39389   -80.05760     0.08278     0.05277     0.02294
  augment     3.51607     3.51607     3.51607     0.00000     0.00000     0.00000
  Kinetic   698.54434   694.60439   688.94925    -0.81410    -0.56433    -0.26527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61750    -1.61750    -1.61750    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.01146     0.01146     0.01146     0.00000     0.00000    -0.00000
  in kB       0.28455     0.28455     0.28455     0.00000     0.00000    -0.00000
  external pressure =        0.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.54
      direct lattice vectors                 reciprocal lattice vectors
     4.011241443  0.000000000 -0.000000000     0.249299379 -0.000000000 -0.000000000
     0.000000000  4.011241443  0.000000000    -0.000000000  0.249299379 -0.000000000
     0.000000000  0.000000000  4.011241443     0.000000000 -0.000000000  0.249299379

  length of vectors
     4.011241443  4.011241443  4.011241443     0.249299379  0.249299379  0.249299379


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.175E+02 0.175E+02 0.175E+02   -.202E+02 -.202E+02 -.202E+02   0.269E+01 0.269E+01 0.269E+01   -.280E-04 -.280E-04 -.280E-04
   -.175E+02 -.175E+02 0.175E+02   0.202E+02 0.202E+02 -.202E+02   -.269E+01 -.269E+01 0.269E+01   0.280E-04 0.280E-04 -.280E-04
   -.175E+02 0.175E+02 -.175E+02   0.202E+02 -.202E+02 0.202E+02   -.269E+01 0.269E+01 -.269E+01   0.280E-04 -.280E-04 0.280E-04
   0.175E+02 -.175E+02 -.175E+02   -.202E+02 0.202E+02 0.202E+02   0.269E+01 -.269E+01 -.269E+01   -.280E-04 0.280E-04 0.280E-04
   0.208E+02 0.208E+02 0.208E+02   -.242E+02 -.242E+02 -.242E+02   0.348E+01 0.348E+01 0.348E+01   -.169E-04 -.169E-04 -.169E-04
   -.208E+02 -.208E+02 0.208E+02   0.242E+02 0.242E+02 -.242E+02   -.348E+01 -.348E+01 0.348E+01   0.169E-04 0.169E-04 -.169E-04
   -.208E+02 0.208E+02 -.208E+02   0.242E+02 -.242E+02 0.242E+02   -.348E+01 0.348E+01 -.348E+01   0.169E-04 -.169E-04 0.169E-04
   0.208E+02 -.208E+02 -.208E+02   -.242E+02 0.242E+02 0.242E+02   0.348E+01 -.348E+01 -.348E+01   -.169E-04 0.169E-04 0.169E-04
   0.180E+02 0.180E+02 0.180E+02   -.232E+02 -.232E+02 -.232E+02   0.518E+01 0.518E+01 0.518E+01   -.211E-03 -.211E-03 -.211E-03
   -.180E+02 -.180E+02 0.180E+02   0.232E+02 0.232E+02 -.232E+02   -.518E+01 -.518E+01 0.518E+01   0.211E-03 0.211E-03 -.211E-03
   -.180E+02 0.180E+02 -.180E+02   0.232E+02 -.232E+02 0.232E+02   -.518E+01 0.518E+01 -.518E+01   0.211E-03 -.211E-03 0.211E-03
   0.180E+02 -.180E+02 -.180E+02   -.232E+02 0.232E+02 0.232E+02   0.518E+01 -.518E+01 -.518E+01   -.211E-03 0.211E-03 0.211E-03
 -----------------------------------------------------------------------------------------------
   0.224E-05 0.220E-05 0.217E-05   0.320E-13 -.320E-13 0.355E-14   0.888E-15 0.000E+00 0.000E+00   0.772E-11 0.754E-11 0.764E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30495      0.30495      0.30495         0.002789      0.002789      0.002789
      1.70067      3.70629      2.31057        -0.002789     -0.002789      0.002789
      3.70629      2.31057      1.70067        -0.002789      0.002789     -0.002789
      2.31057      1.70067      3.70629         0.002789     -0.002789     -0.002789
      3.68613      3.68613      3.68613        -0.003672     -0.003672     -0.003672
      2.33073      0.32511      1.68051         0.003672      0.003672     -0.003672
      0.32511      1.68051      2.33073         0.003672     -0.003672      0.003672
      1.68051      2.33073      0.32511        -0.003672      0.003672      0.003672
      2.45144      2.45144      2.45144        -0.001322     -0.001322     -0.001322
      3.56542      1.55980      0.44582         0.001322      0.001322     -0.001322
      1.55980      0.44582      3.56542         0.001322     -0.001322      0.001322
      0.44582      3.56542      1.55980        -0.001322      0.001322      0.001322
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64449119 eV

  energy  without entropy=      -82.64449119  energy(sigma->0) =      -82.64449119
  enthalpy is  TOTEN    =       -82.64445091 eV   P V=        0.00004028

 d Force = 0.2650274E-04[ 0.128E-04, 0.402E-04]  d Energy = 0.2708158E-04-0.579E-06
 d Force = 0.2002336E+00[ 0.201E+00, 0.200E+00]  d Ewald  = 0.3872592E+00-0.187E+00


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


    POTLOK:  cpu time    0.0166: real time    0.0166


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




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


    WAVPRE:  cpu time    0.0081: real time    0.0088
    FEWALD:  cpu time    0.0002: real time    0.0002
    GENKIN:  cpu time    0.0041: real time    0.0042
    ORTHCH:  cpu time    0.0060: real time    0.0060
     LOOP+:  cpu time    1.0634: real time    1.0698


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


    POTLOK:  cpu time    0.0144: real time    0.0150
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.0861: real time    0.0863
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1159: real time    0.1168

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1418132E-03  (-0.1444229E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433965 magnetization 

 Broyden mixing:
  rms(total) = 0.87457E-03    rms(broyden)= 0.87436E-03
  rms(prec ) = 0.16350E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.38175960
  Ewald energy   TEWEN  =     -1541.08289379
  -Hartree energ DENC   =      -367.54665907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47615955
  PAW double counting   =      3580.79136399    -3589.48407549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.35134800
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06246067 eV

  energy without entropy =      -81.06246067  energy(sigma->0) =      -81.06246067


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1114: real time    0.1117
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1400: real time    0.1407

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.3679975E-06  (-0.1540417E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434219 magnetization 

 Broyden mixing:
  rms(total) = 0.48994E-03    rms(broyden)= 0.48992E-03
  rms(prec ) = 0.92627E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6527
  1.6527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.38175960
  Ewald energy   TEWEN  =     -1541.08289379
  -Hartree energ DENC   =      -367.52838091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47496522
  PAW double counting   =      3580.85358971    -3589.54622541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.36850801
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06246103 eV

  energy without entropy =      -81.06246103  energy(sigma->0) =      -81.06246103


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




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


    POTLOK:  cpu time    0.0137: real time    0.0139
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.0994: real time    0.0996
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1283: real time    0.1288

 eigenvalue-minimisations  :   764
 total energy-change (2. order) : 0.3268301E-06  (-0.1906543E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434653 magnetization 

 Broyden mixing:
  rms(total) = 0.13729E-03    rms(broyden)= 0.13729E-03
  rms(prec ) = 0.22811E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4105
  0.9880  1.8329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.38175960
  Ewald energy   TEWEN  =     -1541.08289379
  -Hartree energ DENC   =      -367.51206183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47391667
  PAW double counting   =      3580.93703536    -3589.62961323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38383603
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06246071 eV

  energy without entropy =      -81.06246071  energy(sigma->0) =      -81.06246071


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1024: real time    0.1035
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1311: real time    0.1325

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.1448620E-07  (-0.1975829E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434547 magnetization 

 Broyden mixing:
  rms(total) = 0.99116E-04    rms(broyden)= 0.99116E-04
  rms(prec ) = 0.13635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5700
  2.2699  1.2200  1.2200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.38175960
  Ewald energy   TEWEN  =     -1541.08289379
  -Hartree energ DENC   =      -367.51436717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47405475
  PAW double counting   =      3580.91842853    -3589.61106348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38161172
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06246072 eV

  energy without entropy =      -81.06246072  energy(sigma->0) =      -81.06246072


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




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


    POTLOK:  cpu time    0.0138: real time    0.0140
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0665: real time    0.0667
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.0952: real time    0.0957

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.3258583E-07  (-0.1336206E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434524 magnetization 

 Broyden mixing:
  rms(total) = 0.27765E-04    rms(broyden)= 0.27765E-04
  rms(prec ) = 0.45343E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5306
  2.4566  1.3421  1.3421  0.9816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.38175960
  Ewald energy   TEWEN  =     -1541.08289379
  -Hartree energ DENC   =      -367.51362079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47398835
  PAW double counting   =      3580.88947859    -3589.58214707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38225819
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06246075 eV

  energy without entropy =      -81.06246075  energy(sigma->0) =      -81.06246075


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0630: real time    0.0633
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0781: real time    0.0787

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.4444928E-08  (-0.2931823E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434524 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.38175960
  Ewald energy   TEWEN  =     -1541.08289379
  -Hartree energ DENC   =      -367.51394067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47400588
  PAW double counting   =      3580.88004413    -3589.57271721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38195125
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06246076 eV

  energy without entropy =      -81.06246076  energy(sigma->0) =      -81.06246076


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2161       2 -50.2161       3 -50.2161       4 -50.2161       5 -31.9719
       6 -31.9719       7 -31.9719       8 -31.9719       9 -63.0214      10 -63.0214
      11 -63.0214      12 -63.0214
 
 
 
 E-fermi :   6.5264     XC(G=0): -11.8763     alpha+bet :-13.3087


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9310      2.00000
      2     -11.5203      2.00000
      3     -11.5203      2.00000
      4     -11.5203      2.00000
      5      -5.9590      2.00000
      6      -5.9590      2.00000
      7      -5.9590      2.00000
      8      -3.6480      2.00000
      9      -3.6480      2.00000
     10      -3.6480      2.00000
     11      -2.0708      2.00000
     12      -2.0708      2.00000
     13      -0.0322      2.00000
     14       1.0828      2.00000
     15       1.0828      2.00000
     16       1.0828      2.00000
     17       3.8525      2.00000
     18       3.8525      2.00000
     19       3.8525      2.00000
     20       6.4664      2.00000
     21      11.2182      0.00000
     22      11.2182      0.00000
     23      11.2182      0.00000
     24      13.2845      0.00000
     25      14.0162      0.00000
     26      14.0162      0.00000
     27      14.0162      0.00000
     28      15.0822      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5665      2.00000
      2     -13.0516      2.00000
      3     -11.1941      2.00000
      4     -10.3606      2.00000
      5      -7.5616      2.00000
      6      -6.6161      2.00000
      7      -4.7144      2.00000
      8      -3.8400      2.00000
      9      -3.6701      2.00000
     10      -2.4383      2.00000
     11      -2.2305      2.00000
     12      -1.6135      2.00000
     13      -0.3889      2.00000
     14       0.5833      2.00000
     15       1.0954      2.00000
     16       1.3184      2.00000
     17       3.4674      2.00000
     18       4.2122      2.00000
     19       4.2225      2.00000
     20       6.1353      2.00000
     21      10.1640      0.00000
     22      12.0467      0.00000
     23      12.4806      0.00000
     24      13.5125      0.00000
     25      14.6485      0.00000
     26      14.8190      0.00000
     27      15.0842      0.00000
     28      15.2913      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5344      2.00000
      2     -14.5344      2.00000
      3     -10.4040      2.00000
      4     -10.4040      2.00000
      5      -7.7217      2.00000
      6      -7.7217      2.00000
      7      -4.2404      2.00000
      8      -4.2404      2.00000
      9      -2.8457      2.00000
     10      -2.8457      2.00000
     11      -1.3379      2.00000
     12      -1.3379      2.00000
     13      -0.2258      2.00000
     14      -0.2258      2.00000
     15       1.1202      2.00000
     16       1.1202      2.00000
     17       3.8654      2.00000
     18       3.8654      2.00000
     19       5.2435      2.00000
     20       5.2435      2.00000
     21      10.9013      0.00000
     22      10.9013      0.00000
     23      14.2269      0.00000
     24      14.2269      0.00000
     25      14.8255      0.00000
     26      14.8255      0.00000
     27      16.2681      0.00000
     28      16.2681      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2187      2.00000
      2     -13.2369      2.00000
      3     -11.6605      2.00000
      4     -10.2172      2.00000
      5      -8.0044      2.00000
      6      -6.5156      2.00000
      7      -4.4184      2.00000
      8      -4.2440      2.00000
      9      -3.3235      2.00000
     10      -2.5139      2.00000
     11      -1.9108      2.00000
     12      -1.5920      2.00000
     13      -0.3865      2.00000
     14       0.4417      2.00000
     15       0.8433      2.00000
     16       1.7587      2.00000
     17       3.4471      2.00000
     18       4.1574      2.00000
     19       4.7740      2.00000
     20       6.0611      2.00000
     21      10.4237      0.00000
     22      12.3982      0.00000
     23      12.7826      0.00000
     24      13.8101      0.00000
     25      14.2867      0.00000
     26      14.8118      0.00000
     27      15.1580      0.00000
     28      16.4984      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2708      2.00000
      2     -14.2708      2.00000
      3     -11.0988      2.00000
      4     -11.0988      2.00000
      5      -7.3482      2.00000
      6      -7.3482      2.00000
      7      -4.1045      2.00000
      8      -4.1045      2.00000
      9      -3.1666      2.00000
     10      -3.1666      2.00000
     11      -1.5443      2.00000
     12      -1.5443      2.00000
     13      -0.0036      2.00000
     14      -0.0036      2.00000
     15       1.4251      2.00000
     16       1.4251      2.00000
     17       4.0212      2.00000
     18       4.0212      2.00000
     19       5.4238      2.00000
     20       5.4238      2.00000
     21      11.4575      0.00000
     22      11.4575      0.00000
     23      13.5453      0.00000
     24      13.5453      0.00000
     25      14.9404      0.00000
     26      14.9404      0.00000
     27      15.9872      0.00000
     28      15.9872      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2708      2.00000
      2     -14.2708      2.00000
      3     -11.0982      2.00000
      4     -11.0982      2.00000
      5      -7.3564      2.00000
      6      -7.3564      2.00000
      7      -4.0549      2.00000
      8      -4.0549      2.00000
      9      -3.1331      2.00000
     10      -3.1331      2.00000
     11      -1.7902      2.00000
     12      -1.7902      2.00000
     13       0.3206      2.00000
     14       0.3206      2.00000
     15       1.2902      2.00000
     16       1.2902      2.00000
     17       3.9519      2.00000
     18       3.9519      2.00000
     19       5.4840      2.00000
     20       5.4840      2.00000
     21      11.3909      0.00000
     22      11.3909      0.00000
     23      14.0453      0.00000
     24      14.0453      0.00000
     25      14.5633      0.00000
     26      14.5633      0.00000
     27      15.4008      0.00000
     28      15.4008      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8954      2.00000
      2     -13.8954      2.00000
      3     -11.8197      2.00000
      4     -11.8197      2.00000
      5      -6.9787      2.00000
      6      -6.9787      2.00000
      7      -4.2182      2.00000
      8      -4.2182      2.00000
      9      -2.7492      2.00000
     10      -2.7492      2.00000
     11      -2.6797      2.00000
     12      -2.6797      2.00000
     13       1.2451      2.00000
     14       1.2451      2.00000
     15       1.2686      2.00000
     16       1.2686      2.00000
     17       3.9804      2.00000
     18       3.9804      2.00000
     19       5.5706      2.00000
     20       5.5706      2.00000
     21      12.1971      0.00000
     22      12.1971      0.00000
     23      13.4018      0.00000
     24      13.4018      0.00000
     25      14.4572      0.00000
     26      14.4572      0.00000
     27      14.8061      0.00000
     28      14.8061      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8845      2.00000
      2     -13.2267      2.00000
      3     -11.9654      2.00000
      4     -10.5546      2.00000
      5      -8.0801      2.00000
      6      -6.6387      2.00000
      7      -4.9558      2.00000
      8      -3.8516      2.00000
      9      -3.6999      2.00000
     10      -1.9850      2.00000
     11      -1.5385      2.00000
     12      -1.0025      2.00000
     13      -0.4488      2.00000
     14      -0.2107      2.00000
     15       1.5514      2.00000
     16       1.6467      2.00000
     17       3.5548      2.00000
     18       4.1612      2.00000
     19       4.9806      2.00000
     20       5.9819      2.00000
     21      10.8343      0.00000
     22      12.2341      0.00000
     23      12.6341      0.00000
     24      14.1396      0.00000
     25      14.4914      0.00000
     26      15.2518      0.00000
     27      15.5771      0.00000
     28      16.0650      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.0001      2.00000
      2     -14.0001      2.00000
      3     -11.5014      2.00000
      4     -11.5014      2.00000
      5      -7.4540      2.00000
      6      -7.4540      2.00000
      7      -4.7138      2.00000
      8      -4.7138      2.00000
      9      -2.7519      2.00000
     10      -2.7519      2.00000
     11      -0.9531      2.00000
     12      -0.9531      2.00000
     13       0.1880      2.00000
     14       0.1880      2.00000
     15       1.4083      2.00000
     16       1.4083      2.00000
     17       4.0142      2.00000
     18       4.0142      2.00000
     19       5.4616      2.00000
     20       5.4616      2.00000
     21      11.7866      0.00000
     22      11.7866      0.00000
     23      13.2975      0.00000
     24      13.2975      0.00000
     25      14.7632      0.00000
     26      14.7632      0.00000
     27      15.5903      0.00000
     28      15.5903      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5936      2.00000
      2     -13.5936      2.00000
      3     -12.0671      2.00000
      4     -12.0671      2.00000
      5      -7.3037      2.00000
      6      -7.3037      2.00000
      7      -5.5309      2.00000
      8      -5.5309      2.00000
      9      -1.5729      2.00000
     10      -1.5729      2.00000
     11      -1.5338      2.00000
     12      -1.5338      2.00000
     13       0.9884      2.00000
     14       0.9884      2.00000
     15       1.2474      2.00000
     16       1.2474      2.00000
     17       4.0751      2.00000
     18       4.0751      2.00000
     19       5.3219      2.00000
     20       5.3219      2.00000
     21      12.1346      0.00000
     22      12.1346      0.00000
     23      13.2844      0.00000
     24      13.2844      0.00000
     25      14.7033      0.00000
     26      14.7033      0.00000
     27      14.9837      0.00000
     28      14.9837      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8226      2.00000
      2     -12.8226      2.00000
      3     -12.8226      2.00000
      4     -12.8226      2.00000
      5      -6.9262      2.00000
      6      -6.9262      2.00000
      7      -6.9262      2.00000
      8      -6.9262      2.00000
      9      -0.4491      2.00000
     10      -0.4491      2.00000
     11      -0.4491      2.00000
     12      -0.4491      2.00000
     13       0.7497      2.00000
     14       0.7497      2.00000
     15       0.7497      2.00000
     16       0.7497      2.00000
     17       4.6006      2.00000
     18       4.6006      2.00000
     19       4.6006      2.00000
     20       4.6006      2.00000
     21      12.6504      0.00000
     22      12.6504      0.00000
     23      12.6504      0.00000
     24      12.6504      0.00000
     25      15.3030      0.00000
     26      15.3030      0.00000
     27      15.3030      0.00000
     28      15.3030      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
  9.717  12.911   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.911  17.154   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.924   0.003   0.003   7.690  -0.006  -0.006
  0.003   0.004   0.003  -3.924   0.003  -0.006   7.690  -0.006
  0.003   0.004   0.003   0.003  -3.924  -0.006  -0.006   7.690
 -0.008  -0.011   7.690  -0.006  -0.006 -17.181   0.013   0.013
 -0.008  -0.011  -0.006   7.690  -0.006   0.013 -17.181   0.013
 -0.008  -0.011  -0.006  -0.006   7.690   0.013   0.013 -17.181
 total augmentation occupancy for first ion, spin component:           1
  7.376  -3.280  -0.049  -0.049  -0.049   0.003   0.003   0.003
 -3.280   1.553  -0.017  -0.017  -0.017  -0.005  -0.005  -0.005
 -0.049  -0.017   1.536   0.082   0.082   0.135  -0.006  -0.006
 -0.049  -0.017   0.082   1.536   0.082  -0.006   0.135  -0.006
 -0.049  -0.017   0.082   0.082   1.536  -0.006  -0.006   0.135
  0.003  -0.005   0.135  -0.006  -0.006   0.014  -0.002  -0.002
  0.003  -0.005  -0.006   0.135  -0.006  -0.002   0.014  -0.002
  0.003  -0.005  -0.006  -0.006   0.135  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0128: real time    0.0128
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0133: real time    0.0134
    STRESS:  cpu time    0.0495: real time    0.0496
    FORCOR:  cpu time    0.0150: real time    0.0151
    FORHAR:  cpu time    0.0048: real time    0.0048
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.58203

 E6    (eV) :    -1.1827
 E8    (eV) :    -0.3993
 % E8        : 25.24
    FORVDW:  cpu time    0.1537: real time    0.1541

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.38176   110.38176   110.38176
  Ewald    -513.69494  -513.69494  -513.69494    -0.00000    -0.00000    -0.00000
  Hartree   122.50477   122.50477   122.50477    -0.00000    -0.00000    -0.00000
  E(xc)    -160.56876  -160.56876  -160.56876     0.00000     0.00000     0.00000
  Local    -174.07353  -174.07353  -174.07353     0.00000     0.00000     0.00000
  n-local   -80.95836   -80.39336   -80.05533     0.08282     0.05284     0.02297
  augment     3.51589     3.51589     3.51589     0.00000     0.00000     0.00000
  Kinetic   698.55365   694.61179   688.94781    -0.81417    -0.56488    -0.26542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61763    -1.61763    -1.61763    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.01629     0.01629     0.01629     0.00000     0.00000    -0.00000
  in kB       0.40433     0.40433     0.40433     0.00000     0.00000    -0.00000
  external pressure =        0.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.54
      direct lattice vectors                 reciprocal lattice vectors
     4.011122417  0.000000000 -0.000000000     0.249306777  0.000000000 -0.000000000
    -0.000000000  4.011122417  0.000000000    -0.000000000  0.249306777 -0.000000000
     0.000000000  0.000000000  4.011122417     0.000000000 -0.000000000  0.249306777

  length of vectors
     4.011122417  4.011122417  4.011122417     0.249306777  0.249306777  0.249306777


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.175E+02 0.175E+02 0.175E+02   -.202E+02 -.202E+02 -.202E+02   0.269E+01 0.269E+01 0.269E+01   -.419E-05 -.419E-05 -.419E-05
   -.175E+02 -.175E+02 0.175E+02   0.202E+02 0.202E+02 -.202E+02   -.269E+01 -.269E+01 0.269E+01   0.419E-05 0.419E-05 -.419E-05
   -.175E+02 0.175E+02 -.175E+02   0.202E+02 -.202E+02 0.202E+02   -.269E+01 0.269E+01 -.269E+01   0.419E-05 -.419E-05 0.419E-05
   0.175E+02 -.175E+02 -.175E+02   -.202E+02 0.202E+02 0.202E+02   0.269E+01 -.269E+01 -.269E+01   -.419E-05 0.419E-05 0.419E-05
   0.208E+02 0.208E+02 0.208E+02   -.242E+02 -.242E+02 -.242E+02   0.348E+01 0.348E+01 0.348E+01   -.556E-05 -.556E-05 -.556E-05
   -.208E+02 -.208E+02 0.208E+02   0.242E+02 0.242E+02 -.242E+02   -.348E+01 -.348E+01 0.348E+01   0.556E-05 0.556E-05 -.556E-05
   -.208E+02 0.208E+02 -.208E+02   0.242E+02 -.242E+02 0.242E+02   -.348E+01 0.348E+01 -.348E+01   0.556E-05 -.556E-05 0.556E-05
   0.208E+02 -.208E+02 -.208E+02   -.242E+02 0.242E+02 0.242E+02   0.348E+01 -.348E+01 -.348E+01   -.556E-05 0.556E-05 0.556E-05
   0.180E+02 0.180E+02 0.180E+02   -.232E+02 -.232E+02 -.232E+02   0.519E+01 0.519E+01 0.519E+01   -.531E-04 -.531E-04 -.531E-04
   -.180E+02 -.180E+02 0.180E+02   0.232E+02 0.232E+02 -.232E+02   -.519E+01 -.519E+01 0.519E+01   0.531E-04 0.531E-04 -.531E-04
   -.180E+02 0.180E+02 -.180E+02   0.232E+02 -.232E+02 0.232E+02   -.519E+01 0.519E+01 -.519E+01   0.531E-04 -.531E-04 0.531E-04
   0.180E+02 -.180E+02 -.180E+02   -.232E+02 0.232E+02 0.232E+02   0.519E+01 -.519E+01 -.519E+01   -.531E-04 0.531E-04 0.531E-04
 -----------------------------------------------------------------------------------------------
   0.225E-05 0.220E-05 0.217E-05   0.000E+00 -.107E-13 -.711E-14   0.178E-14 -.888E-15 -.178E-14   0.179E-11 0.199E-11 0.173E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30494      0.30494      0.30494         0.003471      0.003471      0.003471
      1.70062      3.70618      2.31050        -0.003471     -0.003471      0.003471
      3.70618      2.31050      1.70062        -0.003471      0.003471     -0.003471
      2.31050      1.70062      3.70618         0.003471     -0.003471     -0.003471
      3.68601      3.68601      3.68601        -0.003555     -0.003555     -0.003555
      2.33067      0.32511      1.68045         0.003555      0.003555     -0.003555
      0.32511      1.68045      2.33067         0.003555     -0.003555      0.003555
      1.68045      2.33067      0.32511        -0.003555      0.003555      0.003555
      2.45121      2.45121      2.45121        -0.000489     -0.000489     -0.000489
      3.56548      1.55991      0.44565         0.000489      0.000489     -0.000489
      1.55991      0.44565      3.56548         0.000489     -0.000489      0.000489
      0.44565      3.56548      1.55991        -0.000489      0.000489      0.000489
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64449243 eV

  energy  without entropy=      -82.64449243  energy(sigma->0) =      -82.64449243
  enthalpy is  TOTEN    =       -82.64445215 eV   P V=        0.00004028

 d Force = 0.2305065E-05[ 0.148E-05, 0.313E-05]  d Energy = 0.1241537E-05 0.106E-05
 d Force = 0.4910233E-01[ 0.491E-01, 0.491E-01]  d Ewald  = 0.9483133E-01-0.457E-01


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


    POTLOK:  cpu time    0.0167: real time    0.0168


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




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


    WAVPRE:  cpu time    0.0081: real time    0.0087
    FEWALD:  cpu time    0.0002: real time    0.0002
    GENKIN:  cpu time    0.0042: real time    0.0042
    ORTHCH:  cpu time    0.0061: real time    0.0061
     LOOP+:  cpu time    0.9830: real time    0.9892


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


    POTLOK:  cpu time    0.0145: real time    0.0150
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    0.0858: real time    0.0860
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0137: real time    0.0137
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1170: real time    0.1177

 eigenvalue-minimisations  :   620
 total energy-change (2. order) :-0.2236636E-03  (-0.5505201E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4431746 magnetization 

 Broyden mixing:
  rms(total) = 0.18268E-02    rms(broyden)= 0.18265E-02
  rms(prec ) = 0.28455E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.36413244
  Ewald energy   TEWEN  =     -1541.08757788
  -Hartree energ DENC   =      -367.47107484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46363968
  PAW double counting   =      3580.86955595    -3589.56223744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.39235488
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06268442 eV

  energy without entropy =      -81.06268442  energy(sigma->0) =      -81.06268442


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




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


    POTLOK:  cpu time    0.0140: real time    0.0142
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1112: real time    0.1115
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1400: real time    0.1406

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.6170569E-05  (-0.8711588E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4431122 magnetization 

 Broyden mixing:
  rms(total) = 0.11535E-02    rms(broyden)= 0.11535E-02
  rms(prec ) = 0.19841E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0702
  1.0702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.36413244
  Ewald energy   TEWEN  =     -1541.08757788
  -Hartree energ DENC   =      -367.47704000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46363055
  PAW double counting   =      3580.30547794    -3588.99788404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38666215
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06269059 eV

  energy without entropy =      -81.06269059  energy(sigma->0) =      -81.06269059


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




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


    POTLOK:  cpu time    0.0140: real time    0.0142
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1025: real time    0.1028
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1312: real time    0.1318

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.1465720E-05  (-0.4007252E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4430501 magnetization 

 Broyden mixing:
  rms(total) = 0.47242E-03    rms(broyden)= 0.47241E-03
  rms(prec ) = 0.73162E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4952
  0.9849  2.0056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.36413244
  Ewald energy   TEWEN  =     -1541.08757788
  -Hartree energ DENC   =      -367.48331601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46371229
  PAW double counting   =      3579.70162158    -3588.39362386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38087023
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06268912 eV

  energy without entropy =      -81.06268912  energy(sigma->0) =      -81.06268912


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




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


    POTLOK:  cpu time    0.0139: real time    0.0142
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1085: real time    0.1089
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1372: real time    0.1379

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.9929795E-07  (-0.8153446E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4430597 magnetization 

 Broyden mixing:
  rms(total) = 0.16163E-03    rms(broyden)= 0.16163E-03
  rms(prec ) = 0.27362E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5051
  2.3744  1.0705  1.0705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.36413244
  Ewald energy   TEWEN  =     -1541.08757788
  -Hartree energ DENC   =      -367.48088884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46339275
  PAW double counting   =      3579.37645979    -3588.06814286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38329697
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06268902 eV

  energy without entropy =      -81.06268902  energy(sigma->0) =      -81.06268902


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0942: real time    0.0944
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0129
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1231: real time    0.1236

 eigenvalue-minimisations  :   716
 total energy-change (2. order) : 0.5894958E-07  (-0.8953253E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4430705 magnetization 

 Broyden mixing:
  rms(total) = 0.51189E-04    rms(broyden)= 0.51189E-04
  rms(prec ) = 0.86025E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5122
  2.4257  1.1378  1.2427  1.2427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.36413244
  Ewald energy   TEWEN  =     -1541.08757788
  -Hartree energ DENC   =      -367.47850234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46319169
  PAW double counting   =      3579.28084315    -3587.97240240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38560619
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06268896 eV

  energy without entropy =      -81.06268896  energy(sigma->0) =      -81.06268896


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0138: real time    0.0140
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0629: real time    0.0631
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.0917: real time    0.0922

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.1655053E-07  (-0.9437833E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4430705 magnetization 

 Broyden mixing:
  rms(total) = 0.12011E-04    rms(broyden)= 0.12011E-04
  rms(prec ) = 0.21750E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5414
  2.5642  1.9565  1.0838  1.0838  1.0189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.36413244
  Ewald energy   TEWEN  =     -1541.08757788
  -Hartree energ DENC   =      -367.47814018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46318807
  PAW double counting   =      3579.29408035    -3587.98563355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38597075
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06268895 eV

  energy without entropy =      -81.06268895  energy(sigma->0) =      -81.06268895


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0616: real time    0.0617
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0766: real time    0.0771

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.3177320E-08  (-0.2239489E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4430705 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.36413244
  Ewald energy   TEWEN  =     -1541.08757788
  -Hartree energ DENC   =      -367.47794098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46317387
  PAW double counting   =      3579.29033675    -3587.98188270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38616300
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06268894 eV

  energy without entropy =      -81.06268894  energy(sigma->0) =      -81.06268894


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2181       2 -50.2181       3 -50.2181       4 -50.2181       5 -31.9644
       6 -31.9644       7 -31.9644       8 -31.9644       9 -63.0239      10 -63.0239
      11 -63.0239      12 -63.0239
 
 
 
 E-fermi :   6.5231     XC(G=0): -11.8762     alpha+bet :-13.3066


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9311      2.00000
      2     -11.5216      2.00000
      3     -11.5216      2.00000
      4     -11.5216      2.00000
      5      -5.9579      2.00000
      6      -5.9579      2.00000
      7      -5.9579      2.00000
      8      -3.6483      2.00000
      9      -3.6483      2.00000
     10      -3.6483      2.00000
     11      -2.0721      2.00000
     12      -2.0721      2.00000
     13      -0.0259      2.00000
     14       1.0843      2.00000
     15       1.0843      2.00000
     16       1.0843      2.00000
     17       3.8502      2.00000
     18       3.8502      2.00000
     19       3.8502      2.00000
     20       6.4614      2.00000
     21      11.2164      0.00000
     22      11.2164      0.00000
     23      11.2164      0.00000
     24      13.2802      0.00000
     25      14.0133      0.00000
     26      14.0133      0.00000
     27      14.0133      0.00000
     28      15.0759      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5667      2.00000
      2     -13.0524      2.00000
      3     -11.1954      2.00000
      4     -10.3624      2.00000
      5      -7.5605      2.00000
      6      -6.6153      2.00000
      7      -4.7134      2.00000
      8      -3.8401      2.00000
      9      -3.6696      2.00000
     10      -2.4397      2.00000
     11      -2.2302      2.00000
     12      -1.6148      2.00000
     13      -0.3842      2.00000
     14       0.5845      2.00000
     15       1.0971      2.00000
     16       1.3202      2.00000
     17       3.4648      2.00000
     18       4.2110      2.00000
     19       4.2202      2.00000
     20       6.1313      2.00000
     21      10.1620      0.00000
     22      12.0443      0.00000
     23      12.4768      0.00000
     24      13.5105      0.00000
     25      14.6459      0.00000
     26      14.8101      0.00000
     27      15.0806      0.00000
     28      15.2892      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5348      2.00000
      2     -14.5348      2.00000
      3     -10.4058      2.00000
      4     -10.4058      2.00000
      5      -7.7208      2.00000
      6      -7.7208      2.00000
      7      -4.2394      2.00000
      8      -4.2394      2.00000
      9      -2.8472      2.00000
     10      -2.8472      2.00000
     11      -1.3368      2.00000
     12      -1.3368      2.00000
     13      -0.2236      2.00000
     14      -0.2236      2.00000
     15       1.1212      2.00000
     16       1.1212      2.00000
     17       3.8639      2.00000
     18       3.8639      2.00000
     19       5.2410      2.00000
     20       5.2410      2.00000
     21      10.8987      0.00000
     22      10.8987      0.00000
     23      14.2247      0.00000
     24      14.2247      0.00000
     25      14.8163      0.00000
     26      14.8163      0.00000
     27      16.2656      0.00000
     28      16.2656      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2190      2.00000
      2     -13.2377      2.00000
      3     -11.6616      2.00000
      4     -10.2192      2.00000
      5      -8.0031      2.00000
      6      -6.5151      2.00000
      7      -4.4178      2.00000
      8      -4.2438      2.00000
      9      -3.3229      2.00000
     10      -2.5144      2.00000
     11      -1.9120      2.00000
     12      -1.5923      2.00000
     13      -0.3824      2.00000
     14       0.4426      2.00000
     15       0.8455      2.00000
     16       1.7604      2.00000
     17       3.4447      2.00000
     18       4.1562      2.00000
     19       4.7722      2.00000
     20       6.0576      2.00000
     21      10.4210      0.00000
     22      12.3950      0.00000
     23      12.7791      0.00000
     24      13.8061      0.00000
     25      14.2827      0.00000
     26      14.8088      0.00000
     27      15.1524      0.00000
     28      16.4937      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2713      2.00000
      2     -14.2713      2.00000
      3     -11.1001      2.00000
      4     -11.1001      2.00000
      5      -7.3476      2.00000
      6      -7.3476      2.00000
      7      -4.1036      2.00000
      8      -4.1036      2.00000
      9      -3.1672      2.00000
     10      -3.1672      2.00000
     11      -1.5447      2.00000
     12      -1.5447      2.00000
     13      -0.0007      2.00000
     14      -0.0007      2.00000
     15       1.4262      2.00000
     16       1.4262      2.00000
     17       4.0203      2.00000
     18       4.0203      2.00000
     19       5.4209      2.00000
     20       5.4209      2.00000
     21      11.4539      0.00000
     22      11.4539      0.00000
     23      13.5407      0.00000
     24      13.5407      0.00000
     25      14.9378      0.00000
     26      14.9378      0.00000
     27      15.9833      0.00000
     28      15.9833      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2713      2.00000
      2     -14.2713      2.00000
      3     -11.0994      2.00000
      4     -11.0994      2.00000
      5      -7.3558      2.00000
      6      -7.3558      2.00000
      7      -4.0540      2.00000
      8      -4.0540      2.00000
      9      -3.1340      2.00000
     10      -3.1340      2.00000
     11      -1.7898      2.00000
     12      -1.7898      2.00000
     13       0.3227      2.00000
     14       0.3227      2.00000
     15       1.2916      2.00000
     16       1.2916      2.00000
     17       3.9505      2.00000
     18       3.9505      2.00000
     19       5.4817      2.00000
     20       5.4817      2.00000
     21      11.3874      0.00000
     22      11.3874      0.00000
     23      14.0398      0.00000
     24      14.0398      0.00000
     25      14.5591      0.00000
     26      14.5591      0.00000
     27      15.3971      0.00000
     28      15.3971      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8960      2.00000
      2     -13.8960      2.00000
      3     -11.8205      2.00000
      4     -11.8205      2.00000
      5      -6.9784      2.00000
      6      -6.9784      2.00000
      7      -4.2176      2.00000
      8      -4.2176      2.00000
      9      -2.7489      2.00000
     10      -2.7489      2.00000
     11      -2.6805      2.00000
     12      -2.6805      2.00000
     13       1.2489      2.00000
     14       1.2489      2.00000
     15       1.2690      2.00000
     16       1.2690      2.00000
     17       3.9793      2.00000
     18       3.9793      2.00000
     19       5.5676      2.00000
     20       5.5676      2.00000
     21      12.1917      0.00000
     22      12.1917      0.00000
     23      13.3978      0.00000
     24      13.3978      0.00000
     25      14.4547      0.00000
     26      14.4547      0.00000
     27      14.8017      0.00000
     28      14.8017      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8848      2.00000
      2     -13.2275      2.00000
      3     -11.9663      2.00000
      4     -10.5562      2.00000
      5      -8.0790      2.00000
      6      -6.6383      2.00000
      7      -4.9551      2.00000
      8      -3.8516      2.00000
      9      -3.6995      2.00000
     10      -1.9850      2.00000
     11      -1.5398      2.00000
     12      -1.0036      2.00000
     13      -0.4471      2.00000
     14      -0.2069      2.00000
     15       1.5532      2.00000
     16       1.6487      2.00000
     17       3.5525      2.00000
     18       4.1610      2.00000
     19       4.9783      2.00000
     20       5.9791      2.00000
     21      10.8308      0.00000
     22      12.2306      0.00000
     23      12.6289      0.00000
     24      14.1370      0.00000
     25      14.4866      0.00000
     26      15.2495      0.00000
     27      15.5701      0.00000
     28      16.0620      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.0007      2.00000
      2     -14.0007      2.00000
      3     -11.5025      2.00000
      4     -11.5025      2.00000
      5      -7.4533      2.00000
      6      -7.4533      2.00000
      7      -4.7132      2.00000
      8      -4.7132      2.00000
      9      -2.7522      2.00000
     10      -2.7522      2.00000
     11      -0.9538      2.00000
     12      -0.9538      2.00000
     13       0.1903      2.00000
     14       0.1903      2.00000
     15       1.4101      2.00000
     16       1.4101      2.00000
     17       4.0133      2.00000
     18       4.0133      2.00000
     19       5.4593      2.00000
     20       5.4593      2.00000
     21      11.7820      0.00000
     22      11.7820      0.00000
     23      13.2924      0.00000
     24      13.2924      0.00000
     25      14.7600      0.00000
     26      14.7600      0.00000
     27      15.5875      0.00000
     28      15.5875      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5943      2.00000
      2     -13.5943      2.00000
      3     -12.0680      2.00000
      4     -12.0680      2.00000
      5      -7.3031      2.00000
      6      -7.3031      2.00000
      7      -5.5303      2.00000
      8      -5.5303      2.00000
      9      -1.5729      2.00000
     10      -1.5729      2.00000
     11      -1.5347      2.00000
     12      -1.5347      2.00000
     13       0.9890      2.00000
     14       0.9890      2.00000
     15       1.2508      2.00000
     16       1.2508      2.00000
     17       4.0741      2.00000
     18       4.0741      2.00000
     19       5.3198      2.00000
     20       5.3198      2.00000
     21      12.1286      0.00000
     22      12.1286      0.00000
     23      13.2789      0.00000
     24      13.2789      0.00000
     25      14.7009      0.00000
     26      14.7009      0.00000
     27      14.9814      0.00000
     28      14.9814      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8235      2.00000
      2     -12.8235      2.00000
      3     -12.8235      2.00000
      4     -12.8235      2.00000
      5      -6.9255      2.00000
      6      -6.9255      2.00000
      7      -6.9255      2.00000
      8      -6.9255      2.00000
      9      -0.4507      2.00000
     10      -0.4507      2.00000
     11      -0.4507      2.00000
     12      -0.4507      2.00000
     13       0.7526      2.00000
     14       0.7526      2.00000
     15       0.7526      2.00000
     16       0.7526      2.00000
     17       4.5996      2.00000
     18       4.5996      2.00000
     19       4.5996      2.00000
     20       4.5996      2.00000
     21      12.6439      0.00000
     22      12.6439      0.00000
     23      12.6439      0.00000
     24      12.6439      0.00000
     25      15.3010      0.00000
     26      15.3010      0.00000
     27      15.3010      0.00000
     28      15.3010      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
  9.717  12.911   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.911  17.154   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.925   0.003   0.003   7.691  -0.006  -0.006
  0.003   0.004   0.003  -3.925   0.003  -0.006   7.691  -0.006
  0.003   0.004   0.003   0.003  -3.925  -0.006  -0.006   7.691
 -0.008  -0.011   7.691  -0.006  -0.006 -17.182   0.013   0.013
 -0.008  -0.011  -0.006   7.691  -0.006   0.013 -17.182   0.013
 -0.008  -0.011  -0.006  -0.006   7.691   0.013   0.013 -17.182
 total augmentation occupancy for first ion, spin component:           1
  7.372  -3.278  -0.049  -0.049  -0.049   0.003   0.003   0.003
 -3.278   1.552  -0.017  -0.017  -0.017  -0.005  -0.005  -0.005
 -0.049  -0.017   1.535   0.082   0.082   0.134  -0.006  -0.006
 -0.049  -0.017   0.082   1.535   0.082  -0.006   0.134  -0.006
 -0.049  -0.017   0.082   0.082   1.535  -0.006  -0.006   0.134
  0.003  -0.005   0.134  -0.006  -0.006   0.014  -0.002  -0.002
  0.003  -0.005  -0.006   0.134  -0.006  -0.002   0.014  -0.002
  0.003  -0.005  -0.006  -0.006   0.134  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0126: real time    0.0126
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0133: real time    0.0133
    STRESS:  cpu time    0.0493: real time    0.0494
    FORCOR:  cpu time    0.0150: real time    0.0150
    FORHAR:  cpu time    0.0047: real time    0.0048
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.58177

 E6    (eV) :    -1.1825
 E8    (eV) :    -0.3992
 % E8        : 25.24
    FORVDW:  cpu time    0.1568: real time    0.1579

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.36413   110.36413   110.36413
  Ewald    -513.69650  -513.69650  -513.69650    -0.00000    -0.00000    -0.00000
  Hartree   122.49265   122.49265   122.49265    -0.00000    -0.00000    -0.00000
  E(xc)    -160.55636  -160.55636  -160.55636     0.00000     0.00000     0.00000
  Local    -174.05835  -174.05835  -174.05835     0.00000     0.00000     0.00000
  n-local   -80.93054   -80.36620   -80.02652     0.08279     0.05275     0.02294
  augment     3.51600     3.51600     3.51600     0.00000     0.00000     0.00000
  Kinetic   698.47961   694.53828   688.86398    -0.81372    -0.56427    -0.26522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61735    -1.61735    -1.61735    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03624    -0.03624    -0.03624     0.00000     0.00000     0.00000
  in kB      -0.89950    -0.89950    -0.89950     0.00000     0.00000     0.00000
  external pressure =       -0.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.55
      direct lattice vectors                 reciprocal lattice vectors
     4.011335955  0.000000000 -0.000000000     0.249293505 -0.000000000 -0.000000000
     0.000000000  4.011335955  0.000000000    -0.000000000  0.249293505 -0.000000000
     0.000000000  0.000000000  4.011335955     0.000000000 -0.000000000  0.249293505

  length of vectors
     4.011335955  4.011335955  4.011335955     0.249293505  0.249293505  0.249293505


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.175E+02 0.175E+02 0.175E+02   -.202E+02 -.202E+02 -.202E+02   0.268E+01 0.268E+01 0.268E+01   0.325E-05 0.325E-05 0.325E-05
   -.175E+02 -.175E+02 0.175E+02   0.202E+02 0.202E+02 -.202E+02   -.268E+01 -.268E+01 0.268E+01   -.325E-05 -.325E-05 0.325E-05
   -.175E+02 0.175E+02 -.175E+02   0.202E+02 -.202E+02 0.202E+02   -.268E+01 0.268E+01 -.268E+01   -.325E-05 0.325E-05 -.325E-05
   0.175E+02 -.175E+02 -.175E+02   -.202E+02 0.202E+02 0.202E+02   0.268E+01 -.268E+01 -.268E+01   0.325E-05 -.325E-05 -.325E-05
   0.207E+02 0.207E+02 0.207E+02   -.242E+02 -.242E+02 -.242E+02   0.347E+01 0.347E+01 0.347E+01   -.243E-05 -.243E-05 -.243E-05
   -.207E+02 -.207E+02 0.207E+02   0.242E+02 0.242E+02 -.242E+02   -.347E+01 -.347E+01 0.347E+01   0.243E-05 0.243E-05 -.243E-05
   -.207E+02 0.207E+02 -.207E+02   0.242E+02 -.242E+02 0.242E+02   -.347E+01 0.347E+01 -.347E+01   0.243E-05 -.243E-05 0.243E-05
   0.207E+02 -.207E+02 -.207E+02   -.242E+02 0.242E+02 0.242E+02   0.347E+01 -.347E+01 -.347E+01   -.243E-05 0.243E-05 0.243E-05
   0.181E+02 0.181E+02 0.181E+02   -.233E+02 -.233E+02 -.233E+02   0.520E+01 0.520E+01 0.520E+01   0.165E-04 0.165E-04 0.165E-04
   -.181E+02 -.181E+02 0.181E+02   0.233E+02 0.233E+02 -.233E+02   -.520E+01 -.520E+01 0.520E+01   -.165E-04 -.165E-04 0.165E-04
   -.181E+02 0.181E+02 -.181E+02   0.233E+02 -.233E+02 0.233E+02   -.520E+01 0.520E+01 -.520E+01   -.165E-04 0.165E-04 -.165E-04
   0.181E+02 -.181E+02 -.181E+02   -.233E+02 0.233E+02 0.233E+02   0.520E+01 -.520E+01 -.520E+01   0.165E-04 -.165E-04 -.165E-04
 -----------------------------------------------------------------------------------------------
   0.224E-05 0.220E-05 0.216E-05   -.711E-14 -.142E-13 -.284E-13   0.888E-15 0.000E+00 0.178E-14   0.538E-11 0.531E-11 0.539E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30520      0.30520      0.30520        -0.014838     -0.014838     -0.014838
      1.70047      3.70614      2.31086         0.014838      0.014838     -0.014838
      3.70614      2.31086      1.70047         0.014838     -0.014838      0.014838
      2.31086      1.70047      3.70614        -0.014838      0.014838      0.014838
      3.68595      3.68595      3.68595         0.013289      0.013289      0.013289
      2.33105      0.32539      1.68028        -0.013289     -0.013289      0.013289
      0.32539      1.68028      2.33105        -0.013289      0.013289     -0.013289
      1.68028      2.33105      0.32539         0.013289     -0.013289     -0.013289
      2.45109      2.45109      2.45109         0.000622      0.000622      0.000622
      3.56591      1.56024      0.44542        -0.000622     -0.000622      0.000622
      1.56024      0.44542      3.56591        -0.000622      0.000622     -0.000622
      0.44542      3.56591      1.56024         0.000622     -0.000622     -0.000622
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64445886 eV

  energy  without entropy=      -82.64445886  energy(sigma->0) =      -82.64445886
  enthalpy is  TOTEN    =       -82.64441858 eV   P V=        0.00004029

 d Force =-0.3137748E-04[-0.850E-04, 0.223E-04]  d Energy =-0.3357578E-04 0.220E-05
 d Force = 0.8672636E-01[ 0.867E-01, 0.868E-01]  d Ewald  = 0.4684092E-02 0.820E-01


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


    POTLOK:  cpu time    0.0169: real time    0.0170


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


 Conjugate gradient step on ions:
 trial-energy change:    0.000034  1 .order    0.000033   -0.000025    0.000091
  (g-gl).g = 0.348E-05      g.g   = 0.352E-05  gl.gl    = 0.127E-04
 g(Force)  = 0.289E-05   g(Stress)= 0.637E-06 ortho     = 0.245E-07
 gamma     =   0.27436
 trial     =   7.05301
 opt step  =   1.48035  (harmonic =   1.51676) maximal distance =0.00005431
 next E    =   -82.644455   (d E  =  -0.00000)


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


    WAVPRE:  cpu time    0.0083: real time    0.0088
    FEWALD:  cpu time    0.0007: real time    0.0007
    GENKIN:  cpu time    0.0040: real time    0.0040
    ORTHCH:  cpu time    0.0061: real time    0.0061
     LOOP+:  cpu time    1.1142: real time    1.1215


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


    POTLOK:  cpu time    0.0142: real time    0.0148
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.0856: real time    0.0858
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1156: real time    0.1164

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1744416E-03  (-0.3435924E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432905 magnetization 

 Broyden mixing:
  rms(total) = 0.14451E-02    rms(broyden)= 0.14449E-02
  rms(prec ) = 0.22489E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.51188997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47136725
  PAW double counting   =      3579.29176054    -3587.98330784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.37784576
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06251451 eV

  energy without entropy =      -81.06251451  energy(sigma->0) =      -81.06251451


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




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


    POTLOK:  cpu time    0.0139: real time    0.0142
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1117: real time    0.1120
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1405: real time    0.1411

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.4386414E-05  (-0.5426034E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433401 magnetization 

 Broyden mixing:
  rms(total) = 0.90903E-03    rms(broyden)= 0.90901E-03
  rms(prec ) = 0.15644E-02
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.50714784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47137299
  PAW double counting   =      3579.74352045    -3588.43528446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38238131
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06251889 eV

  energy without entropy =      -81.06251889  energy(sigma->0) =      -81.06251889


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1044: real time    0.1049
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1332: real time    0.1340

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.7067119E-06  (-0.2502920E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433889 magnetization 

 Broyden mixing:
  rms(total) = 0.37005E-03    rms(broyden)= 0.37005E-03
  rms(prec ) = 0.57379E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4961
  0.9839  2.0083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.50224020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47131329
  PAW double counting   =      3580.21963146    -3588.91171661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38690741
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06251819 eV

  energy without entropy =      -81.06251819  energy(sigma->0) =      -81.06251819


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0139: real time    0.0141
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1080: real time    0.1083
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1369: real time    0.1375

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.3427067E-07  (-0.5071787E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433812 magnetization 

 Broyden mixing:
  rms(total) = 0.12737E-03    rms(broyden)= 0.12737E-03
  rms(prec ) = 0.21571E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5042
  2.3707  1.0710  1.0710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.50418968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47156712
  PAW double counting   =      3580.47251574    -3589.16485193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38496074
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06251822 eV

  energy without entropy =      -81.06251822  energy(sigma->0) =      -81.06251822


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0893: real time    0.0895
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1181: real time    0.1186

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.3577952E-07  (-0.5576484E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433726 magnetization 

 Broyden mixing:
  rms(total) = 0.40463E-04    rms(broyden)= 0.40463E-04
  rms(prec ) = 0.67831E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5125
  2.4252  1.1364  1.2442  1.2442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.50607788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47172581
  PAW double counting   =      3580.54596872    -3589.23840203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38313415
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06251826 eV

  energy without entropy =      -81.06251826  energy(sigma->0) =      -81.06251826


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.0630: real time    0.0632
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0782: real time    0.0787

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.8992174E-08  (-0.5835876E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433726 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.50635799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47172836
  PAW double counting   =      3580.53519730    -3589.22763549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38285173
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06251826 eV

  energy without entropy =      -81.06251826  energy(sigma->0) =      -81.06251826


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.2165       2 -50.2165       3 -50.2165       4 -50.2165       5 -31.9703
       6 -31.9703       7 -31.9703       8 -31.9703       9 -63.0219      10 -63.0219
      11 -63.0219      12 -63.0219
 
 
 
 E-fermi :   6.5257     XC(G=0): -11.8763     alpha+bet :-13.3083


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9310      2.00000
      2     -11.5206      2.00000
      3     -11.5206      2.00000
      4     -11.5206      2.00000
      5      -5.9587      2.00000
      6      -5.9587      2.00000
      7      -5.9587      2.00000
      8      -3.6481      2.00000
      9      -3.6481      2.00000
     10      -3.6481      2.00000
     11      -2.0711      2.00000
     12      -2.0711      2.00000
     13      -0.0309      2.00000
     14       1.0831      2.00000
     15       1.0831      2.00000
     16       1.0831      2.00000
     17       3.8520      2.00000
     18       3.8520      2.00000
     19       3.8520      2.00000
     20       6.4654      2.00000
     21      11.2178      0.00000
     22      11.2178      0.00000
     23      11.2178      0.00000
     24      13.2836      0.00000
     25      14.0156      0.00000
     26      14.0156      0.00000
     27      14.0156      0.00000
     28      15.0809      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5666      2.00000
      2     -13.0518      2.00000
      3     -11.1944      2.00000
      4     -10.3610      2.00000
      5      -7.5614      2.00000
      6      -6.6160      2.00000
      7      -4.7142      2.00000
      8      -3.8400      2.00000
      9      -3.6700      2.00000
     10      -2.4386      2.00000
     11      -2.2304      2.00000
     12      -1.6138      2.00000
     13      -0.3879      2.00000
     14       0.5835      2.00000
     15       1.0958      2.00000
     16       1.3188      2.00000
     17       3.4669      2.00000
     18       4.2120      2.00000
     19       4.2220      2.00000
     20       6.1345      2.00000
     21      10.1636      0.00000
     22      12.0462      0.00000
     23      12.4798      0.00000
     24      13.5121      0.00000
     25      14.6479      0.00000
     26      14.8171      0.00000
     27      15.0834      0.00000
     28      15.2909      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5344      2.00000
      2     -14.5344      2.00000
      3     -10.4044      2.00000
      4     -10.4044      2.00000
      5      -7.7215      2.00000
      6      -7.7215      2.00000
      7      -4.2402      2.00000
      8      -4.2402      2.00000
      9      -2.8460      2.00000
     10      -2.8460      2.00000
     11      -1.3377      2.00000
     12      -1.3377      2.00000
     13      -0.2253      2.00000
     14      -0.2253      2.00000
     15       1.1204      2.00000
     16       1.1204      2.00000
     17       3.8651      2.00000
     18       3.8651      2.00000
     19       5.2430      2.00000
     20       5.2430      2.00000
     21      10.9008      0.00000
     22      10.9008      0.00000
     23      14.2264      0.00000
     24      14.2264      0.00000
     25      14.8236      0.00000
     26      14.8236      0.00000
     27      16.2676      0.00000
     28      16.2676      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2187      2.00000
      2     -13.2371      2.00000
      3     -11.6607      2.00000
      4     -10.2177      2.00000
      5      -8.0041      2.00000
      6      -6.5155      2.00000
      7      -4.4183      2.00000
      8      -4.2440      2.00000
      9      -3.3234      2.00000
     10      -2.5140      2.00000
     11      -1.9110      2.00000
     12      -1.5921      2.00000
     13      -0.3856      2.00000
     14       0.4419      2.00000
     15       0.8438      2.00000
     16       1.7591      2.00000
     17       3.4466      2.00000
     18       4.1572      2.00000
     19       4.7736      2.00000
     20       6.0604      2.00000
     21      10.4232      0.00000
     22      12.3976      0.00000
     23      12.7819      0.00000
     24      13.8092      0.00000
     25      14.2859      0.00000
     26      14.8112      0.00000
     27      15.1568      0.00000
     28      16.4974      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2709      2.00000
      2     -14.2709      2.00000
      3     -11.0991      2.00000
      4     -11.0991      2.00000
      5      -7.3480      2.00000
      6      -7.3480      2.00000
      7      -4.1043      2.00000
      8      -4.1043      2.00000
      9      -3.1667      2.00000
     10      -3.1667      2.00000
     11      -1.5444      2.00000
     12      -1.5444      2.00000
     13      -0.0030      2.00000
     14      -0.0030      2.00000
     15       1.4253      2.00000
     16       1.4253      2.00000
     17       4.0210      2.00000
     18       4.0210      2.00000
     19       5.4231      2.00000
     20       5.4231      2.00000
     21      11.4567      0.00000
     22      11.4567      0.00000
     23      13.5443      0.00000
     24      13.5443      0.00000
     25      14.9398      0.00000
     26      14.9398      0.00000
     27      15.9864      0.00000
     28      15.9864      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2709      2.00000
      2     -14.2709      2.00000
      3     -11.0984      2.00000
      4     -11.0984      2.00000
      5      -7.3562      2.00000
      6      -7.3562      2.00000
      7      -4.0547      2.00000
      8      -4.0547      2.00000
      9      -3.1333      2.00000
     10      -3.1333      2.00000
     11      -1.7901      2.00000
     12      -1.7901      2.00000
     13       0.3210      2.00000
     14       0.3210      2.00000
     15       1.2905      2.00000
     16       1.2905      2.00000
     17       3.9516      2.00000
     18       3.9516      2.00000
     19       5.4835      2.00000
     20       5.4835      2.00000
     21      11.3901      0.00000
     22      11.3901      0.00000
     23      14.0441      0.00000
     24      14.0441      0.00000
     25      14.5624      0.00000
     26      14.5624      0.00000
     27      15.4000      0.00000
     28      15.4000      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8955      2.00000
      2     -13.8955      2.00000
      3     -11.8199      2.00000
      4     -11.8199      2.00000
      5      -6.9787      2.00000
      6      -6.9787      2.00000
      7      -4.2181      2.00000
      8      -4.2181      2.00000
      9      -2.7492      2.00000
     10      -2.7492      2.00000
     11      -2.6799      2.00000
     12      -2.6799      2.00000
     13       1.2459      2.00000
     14       1.2459      2.00000
     15       1.2687      2.00000
     16       1.2687      2.00000
     17       3.9802      2.00000
     18       3.9802      2.00000
     19       5.5700      2.00000
     20       5.5700      2.00000
     21      12.1960      0.00000
     22      12.1960      0.00000
     23      13.4010      0.00000
     24      13.4010      0.00000
     25      14.4567      0.00000
     26      14.4567      0.00000
     27      14.8052      0.00000
     28      14.8052      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8846      2.00000
      2     -13.2268      2.00000
      3     -11.9656      2.00000
      4     -10.5550      2.00000
      5      -8.0799      2.00000
      6      -6.6386      2.00000
      7      -4.9556      2.00000
      8      -3.8516      2.00000
      9      -3.6998      2.00000
     10      -1.9850      2.00000
     11      -1.5388      2.00000
     12      -1.0027      2.00000
     13      -0.4485      2.00000
     14      -0.2099      2.00000
     15       1.5518      2.00000
     16       1.6471      2.00000
     17       3.5543      2.00000
     18       4.1612      2.00000
     19       4.9801      2.00000
     20       5.9813      2.00000
     21      10.8336      0.00000
     22      12.2333      0.00000
     23      12.6330      0.00000
     24      14.1390      0.00000
     25      14.4904      0.00000
     26      15.2513      0.00000
     27      15.5756      0.00000
     28      16.0640      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.0002      2.00000
      2     -14.0002      2.00000
      3     -11.5016      2.00000
      4     -11.5016      2.00000
      5      -7.4539      2.00000
      6      -7.4539      2.00000
      7      -4.7137      2.00000
      8      -4.7137      2.00000
      9      -2.7519      2.00000
     10      -2.7519      2.00000
     11      -0.9532      2.00000
     12      -0.9532      2.00000
     13       0.1885      2.00000
     14       0.1885      2.00000
     15       1.4087      2.00000
     16       1.4087      2.00000
     17       4.0140      2.00000
     18       4.0140      2.00000
     19       5.4611      2.00000
     20       5.4611      2.00000
     21      11.7856      0.00000
     22      11.7856      0.00000
     23      13.2964      0.00000
     24      13.2964      0.00000
     25      14.7625      0.00000
     26      14.7625      0.00000
     27      15.5897      0.00000
     28      15.5897      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5937      2.00000
      2     -13.5937      2.00000
      3     -12.0673      2.00000
      4     -12.0673      2.00000
      5      -7.3036      2.00000
      6      -7.3036      2.00000
      7      -5.5308      2.00000
      8      -5.5308      2.00000
      9      -1.5729      2.00000
     10      -1.5729      2.00000
     11      -1.5339      2.00000
     12      -1.5339      2.00000
     13       0.9885      2.00000
     14       0.9885      2.00000
     15       1.2481      2.00000
     16       1.2481      2.00000
     17       4.0749      2.00000
     18       4.0749      2.00000
     19       5.3215      2.00000
     20       5.3215      2.00000
     21      12.1334      0.00000
     22      12.1334      0.00000
     23      13.2833      0.00000
     24      13.2833      0.00000
     25      14.7028      0.00000
     26      14.7028      0.00000
     27      14.9832      0.00000
     28      14.9832      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8228      2.00000
      2     -12.8228      2.00000
      3     -12.8228      2.00000
      4     -12.8228      2.00000
      5      -6.9261      2.00000
      6      -6.9261      2.00000
      7      -6.9261      2.00000
      8      -6.9261      2.00000
      9      -0.4494      2.00000
     10      -0.4494      2.00000
     11      -0.4494      2.00000
     12      -0.4494      2.00000
     13       0.7503      2.00000
     14       0.7503      2.00000
     15       0.7503      2.00000
     16       0.7503      2.00000
     17       4.6004      2.00000
     18       4.6004      2.00000
     19       4.6004      2.00000
     20       4.6004      2.00000
     21      12.6490      0.00000
     22      12.6490      0.00000
     23      12.6490      0.00000
     24      12.6490      0.00000
     25      15.3026      0.00000
     26      15.3026      0.00000
     27      15.3026      0.00000
     28      15.3026      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
  9.717  12.911   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.911  17.154   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.925   0.003   0.003   7.690  -0.006  -0.006
  0.003   0.004   0.003  -3.925   0.003  -0.006   7.690  -0.006
  0.003   0.004   0.003   0.003  -3.925  -0.006  -0.006   7.690
 -0.008  -0.011   7.690  -0.006  -0.006 -17.181   0.013   0.013
 -0.008  -0.011  -0.006   7.690  -0.006   0.013 -17.181   0.013
 -0.008  -0.011  -0.006  -0.006   7.690   0.013   0.013 -17.181
 total augmentation occupancy for first ion, spin component:           1
  7.375  -3.279  -0.049  -0.049  -0.049   0.003   0.003   0.003
 -3.279   1.553  -0.017  -0.017  -0.017  -0.005  -0.005  -0.005
 -0.049  -0.017   1.536   0.082   0.082   0.135  -0.006  -0.006
 -0.049  -0.017   0.082   1.536   0.082  -0.006   0.135  -0.006
 -0.049  -0.017   0.082   0.082   1.536  -0.006  -0.006   0.135
  0.003  -0.005   0.135  -0.006  -0.006   0.014  -0.002  -0.002
  0.003  -0.005  -0.006   0.135  -0.006  -0.002   0.014  -0.002
  0.003  -0.005  -0.006  -0.006   0.135  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0127: real time    0.0127
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0134: real time    0.0134
    STRESS:  cpu time    0.0496: real time    0.0497
    FORCOR:  cpu time    0.0150: real time    0.0151
    FORHAR:  cpu time    0.0049: real time    0.0049
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.58198

 E6    (eV) :    -1.1827
 E8    (eV) :    -0.3993
 % E8        : 25.24
    FORVDW:  cpu time    0.1569: real time    0.1579

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.37806   110.37806   110.37806
  Ewald    -513.69527  -513.69527  -513.69527    -0.00000    -0.00000    -0.00000
  Hartree   122.50222   122.50222   122.50222    -0.00000    -0.00000    -0.00000
  E(xc)    -160.56615  -160.56615  -160.56615     0.00000     0.00000     0.00000
  Local    -174.07033  -174.07033  -174.07033     0.00000     0.00000     0.00000
  n-local   -80.95253   -80.38766   -80.04928     0.08282     0.05282     0.02296
  augment     3.51592     3.51592     3.51592     0.00000     0.00000     0.00000
  Kinetic   698.53808   694.59634   688.93019    -0.81407    -0.56475    -0.26538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61757    -1.61757    -1.61757    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.00525     0.00525     0.00525     0.00000     0.00000    -0.00000
  in kB       0.13032     0.13032     0.13032     0.00000     0.00000    -0.00000
  external pressure =        0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.54
      direct lattice vectors                 reciprocal lattice vectors
     4.011167236  0.000000000 -0.000000000     0.249303991  0.000000000 -0.000000000
    -0.000000000  4.011167236  0.000000000    -0.000000000  0.249303991 -0.000000000
     0.000000000  0.000000000  4.011167236     0.000000000 -0.000000000  0.249303991

  length of vectors
     4.011167236  4.011167236  4.011167236     0.249303991  0.249303991  0.249303991


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.175E+02 0.175E+02 0.175E+02   -.202E+02 -.202E+02 -.202E+02   0.269E+01 0.269E+01 0.269E+01   -.159E-04 -.159E-04 -.159E-04
   -.175E+02 -.175E+02 0.175E+02   0.202E+02 0.202E+02 -.202E+02   -.269E+01 -.269E+01 0.269E+01   0.159E-04 0.159E-04 -.159E-04
   -.175E+02 0.175E+02 -.175E+02   0.202E+02 -.202E+02 0.202E+02   -.269E+01 0.269E+01 -.269E+01   0.159E-04 -.159E-04 0.159E-04
   0.175E+02 -.175E+02 -.175E+02   -.202E+02 0.202E+02 0.202E+02   0.269E+01 -.269E+01 -.269E+01   -.159E-04 0.159E-04 0.159E-04
   0.208E+02 0.208E+02 0.208E+02   -.242E+02 -.242E+02 -.242E+02   0.347E+01 0.347E+01 0.347E+01   0.358E-05 0.358E-05 0.358E-05
   -.208E+02 -.208E+02 0.208E+02   0.242E+02 0.242E+02 -.242E+02   -.347E+01 -.347E+01 0.347E+01   -.358E-05 -.358E-05 0.358E-05
   -.208E+02 0.208E+02 -.208E+02   0.242E+02 -.242E+02 0.242E+02   -.347E+01 0.347E+01 -.347E+01   -.358E-05 0.358E-05 -.358E-05
   0.208E+02 -.208E+02 -.208E+02   -.242E+02 0.242E+02 0.242E+02   0.347E+01 -.347E+01 -.347E+01   0.358E-05 -.358E-05 -.358E-05
   0.180E+02 0.180E+02 0.180E+02   -.232E+02 -.232E+02 -.232E+02   0.519E+01 0.519E+01 0.519E+01   -.260E-05 -.260E-05 -.260E-05
   -.180E+02 -.180E+02 0.180E+02   0.232E+02 0.232E+02 -.232E+02   -.519E+01 -.519E+01 0.519E+01   0.260E-05 0.260E-05 -.260E-05
   -.180E+02 0.180E+02 -.180E+02   0.232E+02 -.232E+02 0.232E+02   -.519E+01 0.519E+01 -.519E+01   0.260E-05 -.260E-05 0.260E-05
   0.180E+02 -.180E+02 -.180E+02   -.232E+02 0.232E+02 0.232E+02   0.519E+01 -.519E+01 -.519E+01   -.260E-05 0.260E-05 0.260E-05
 -----------------------------------------------------------------------------------------------
   0.225E-05 0.220E-05 0.217E-05   0.142E-13 0.142E-13 0.355E-14   0.000E+00 0.266E-14 -.266E-14   -.104E-10 -.104E-10 -.104E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30500      0.30500      0.30500        -0.000379     -0.000379     -0.000379
      1.70059      3.70617      2.31058         0.000379      0.000379     -0.000379
      3.70617      2.31058      1.70059         0.000379     -0.000379      0.000379
      2.31058      1.70059      3.70617        -0.000379      0.000379      0.000379
      3.68600      3.68600      3.68600        -0.000022     -0.000022     -0.000022
      2.33075      0.32517      1.68042         0.000022      0.000022     -0.000022
      0.32517      1.68042      2.33075         0.000022     -0.000022      0.000022
      1.68042      2.33075      0.32517        -0.000022      0.000022      0.000022
      2.45118      2.45118      2.45118        -0.000260     -0.000260     -0.000260
      3.56557      1.55998      0.44560         0.000260      0.000260     -0.000260
      1.55998      0.44560      3.56557         0.000260     -0.000260      0.000260
      0.44560      3.56557      1.55998        -0.000260      0.000260      0.000260
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64449500 eV

  energy  without entropy=      -82.64449500  energy(sigma->0) =      -82.64449500
  enthalpy is  TOTEN    =       -82.64445472 eV   P V=        0.00004028

 d Force = 0.3368822E-04[ 0.185E-06, 0.672E-04]  d Energy = 0.3614530E-04-0.246E-05
 d Force =-0.6850591E-01[-0.685E-01,-0.685E-01]  d Ewald  =-0.3687068E-02-0.648E-01


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


    POTLOK:  cpu time    0.0166: real time    0.0166


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.0020: real time    1.0081
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    35906. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1018. kBytes
   fftplans  :       1345. kBytes
   grid      :       2409. kBytes
   one-center:          6. kBytes
   wavefun   :       1128. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       19.659
                            User time (sec):       18.943
                          System time (sec):        0.716
                         Elapsed time (sec):       20.084
  
                   Maximum memory used (kb):       95272.
                   Average memory used (kb):           0.
  
                          Minor page faults:        66868
                          Major page faults:            0
                 Voluntary context switches:         2979
