 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 11 2018 16:44:44) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:14:50
 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 cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.013  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.987  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.049  0.649-   1 1.13
   4  0.500  0.951  0.149-   2 1.13
   5  0.000  0.009  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.991  0.715-   1 1.46   1 1.46   2 1.49
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3795399666
 B/A-ratio  =     1.6892172086
 C/A-ratio  =    12.6074789334
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -30.0000000000,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 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   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   179.999999     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     15 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      2.000000
  0.250000  0.000000  0.000000      2.000000
  0.375000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.125000  0.000000  0.250000      4.000000
  0.250000  0.000000  0.250000      4.000000
  0.375000  0.000000  0.250000      4.000000
  0.500000  0.000000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.125000  0.000000  0.500000      2.000000
  0.250000  0.000000  0.500000      2.000000
  0.375000  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.052531  0.000000  0.000000      2.000000
  0.105062  0.000000  0.000000      2.000000
  0.157593  0.000000  0.000000      2.000000
  0.210125  0.000000  0.000000      1.000000
  0.000000  0.000000  0.062196      2.000000
  0.052531  0.000000  0.062196      4.000000
  0.105062  0.000000  0.062196      4.000000
  0.157593  0.000000  0.062196      4.000000
  0.210125  0.000000  0.062196      2.000000
  0.000000  0.000000  0.124392      1.000000
  0.052531  0.000000  0.124392      2.000000
  0.105062  0.000000  0.124392      2.000000
  0.157593  0.000000  0.124392      2.000000
  0.210125  0.000000  0.124392      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     15   k-points in BZ     NKDIM =     15   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 268800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11726
   dimension x,y,z NGX =    24 NGY =  280 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  560 NGZF=   80
   support grid    NGXF=    48 NGYF=  560 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.52, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.03, 33.09 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.   5.49 69.19  9.27*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=  -0.129E-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 =      20.0000    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 =  0.18E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      47.82       322.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.673732  1.273169  6.175888  0.453915
  Thomas-Fermi vector in A             =   1.750240
 
 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            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :      286.94
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.031
   0.05253116  0.00000000  0.00000000       0.062
   0.10506232  0.00000000  0.00000000       0.062
   0.15759349  0.00000000  0.00000000       0.062
   0.21012465  0.00000000  0.00000000       0.031
   0.00000000  0.00000000  0.06219586       0.062
   0.05253116  0.00000000  0.06219586       0.125
   0.10506232  0.00000000  0.06219586       0.125
   0.15759349  0.00000000  0.06219586       0.125
   0.21012465  0.00000000  0.06219586       0.062
   0.00000000  0.00000000  0.12439173       0.031
   0.05253116  0.00000000  0.12439173       0.062
   0.10506232  0.00000000  0.12439173       0.062
   0.15759349  0.00000000  0.12439173       0.062
   0.21012465  0.00000000  0.12439173       0.031
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.031
   0.12500000  0.00000000  0.00000000       0.062
   0.25000000  0.00000000  0.00000000       0.062
   0.37500000  0.00000000  0.00000000       0.062
   0.50000000  0.00000000  0.00000000       0.031
   0.00000000  0.00000000  0.25000000       0.062
   0.12500000  0.00000000  0.25000000       0.125
   0.25000000  0.00000000  0.25000000       0.125
   0.37500000  0.00000000  0.25000000       0.125
   0.50000000  0.00000000  0.25000000       0.062
   0.00000000  0.00000000  0.50000000       0.031
   0.12500000  0.00000000  0.50000000       0.062
   0.25000000  0.00000000  0.50000000       0.062
   0.37500000  0.00000000  0.50000000       0.062
   0.50000000  0.00000000  0.50000000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.01281426  0.58353001
   0.50000000  0.98718574  0.08353001
   0.00000000  0.04930434  0.64862001
   0.50000000  0.95069566  0.14862001
   0.00000000  0.00948422  0.21475001
   0.50000000  0.99051578  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 29.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 28.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 29.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14815
 k-point  2 :   0.1250 0.0000 0.0000  plane waves:   14819
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:   14751
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:   14675
 k-point  5 :   0.5000 0.0000 0.0000  plane waves:   14682
 k-point  6 :   0.0000 0.0000 0.2500  plane waves:   14807
 k-point  7 :   0.1250 0.0000 0.2500  plane waves:   14789
 k-point  8 :   0.2500 0.0000 0.2500  plane waves:   14757
 k-point  9 :   0.3750 0.0000 0.2500  plane waves:   14683
 k-point 10 :   0.5000 0.0000 0.2500  plane waves:   14596
 k-point 11 :   0.0000 0.0000 0.5000  plane waves:   14818
 k-point 12 :   0.1250 0.0000 0.5000  plane waves:   14802
 k-point 13 :   0.2500 0.0000 0.5000  plane waves:   14764
 k-point 14 :   0.3750 0.0000 0.5000  plane waves:   14690
 k-point 15 :   0.5000 0.0000 0.5000  plane waves:   14584

 maximum and minimum number of plane-waves per node :      1875     1812

 maximum number of plane-waves:     14819
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   69   IZMAX=    9
   IXMIN=   -5   IYMIN=  -69   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    54476. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5547. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       3144. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =139   NGZ = 19
  (NGX  = 48   NGY  =560   NGZ  = 80)
  gives a total of  29051 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      20.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          806 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.269
 Maximum number of real-space cells 7x 1x 4
 Maximum number of reciprocal cells 1x11x 2

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0774: real time    0.0791
    SETDIJ:  cpu time    0.0022: real time    0.0024
     EDDAV:  cpu time    0.2778: real time    0.2804
       DOS:  cpu time    0.0004: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.3579: real time    0.3625

 eigenvalue-minimisations  :   428
 total energy-change (2. order) : 0.2157605E+03  (-0.8579875E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00056175
  eigenvalues    EBANDS =       -66.05474151
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       215.76052281 eV

  energy without entropy =      215.76108456  energy(sigma->0) =      215.76080368


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




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


     EDDAV:  cpu time    0.4047: real time    0.4061
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4050: real time    0.4064

 eigenvalue-minimisations  :   740
 total energy-change (2. order) :-0.2192585E+03  (-0.1980154E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00035262
  eigenvalues    EBANDS =      -285.31343771
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.49796425 eV

  energy without entropy =       -3.49761163  energy(sigma->0) =       -3.49778794


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




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


     EDDAV:  cpu time    0.3179: real time    0.3191
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3181: real time    0.3192

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.3827932E+02  (-0.3716630E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -323.59310991
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.77728384 eV

  energy without entropy =      -41.77728384  energy(sigma->0) =      -41.77728384


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




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


     EDDAV:  cpu time    0.3268: real time    0.3279
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3270: real time    0.3280

 eigenvalue-minimisations  :   578
 total energy-change (2. order) :-0.1196117E+01  (-0.1192693E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.78922685
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97340077 eV

  energy without entropy =      -42.97340077  energy(sigma->0) =      -42.97340077


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




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


     EDDAV:  cpu time    0.3363: real time    0.3373
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0482: real time    0.0488
    MIXING:  cpu time    0.0038: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3885: real time    0.3903

 eigenvalue-minimisations  :   594
 total energy-change (2. order) :-0.2310721E-01  (-0.2308731E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7702876 magnetization 

 Broyden mixing:
  rms(total) = 0.10398E+01    rms(broyden)= 0.10398E+01
  rms(prec ) = 0.10659E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.81233406
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99650799 eV

  energy without entropy =      -42.99650799  energy(sigma->0) =      -42.99650799


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




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


    POTLOK:  cpu time    0.0645: real time    0.0650
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3380: real time    0.3389
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0037: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4537: real time    0.4556

 eigenvalue-minimisations  :   612
 total energy-change (2. order) : 0.1643063E+01  (-0.3191845E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7051782 magnetization 

 Broyden mixing:
  rms(total) = 0.55245E+00    rms(broyden)= 0.55245E+00
  rms(prec ) = 0.56328E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6386
  1.6386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8002.75525626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52973259
  PAW double counting   =       988.58745093     -992.50720011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -298.28889864
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35344511 eV

  energy without entropy =      -41.35344511  energy(sigma->0) =      -41.35344511


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




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


    POTLOK:  cpu time    0.0636: real time    0.0641
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.3279: real time    0.3296
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4416: real time    0.4438

 eigenvalue-minimisations  :   582
 total energy-change (2. order) : 0.3932625E+00  (-0.7232242E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6904467 magnetization 

 Broyden mixing:
  rms(total) = 0.21267E+00    rms(broyden)= 0.21267E+00
  rms(prec ) = 0.21586E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7640
  1.1714  2.3567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8022.24886714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.48933718
  PAW double counting   =      1435.84797479    -1440.03190909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.09744472
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96018262 eV

  energy without entropy =      -40.96018262  energy(sigma->0) =      -40.96018262


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




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


    POTLOK:  cpu time    0.0636: real time    0.0640
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.3592: real time    0.3613
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0482: real time    0.0483
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.4766: real time    0.4793

 eigenvalue-minimisations  :   600
 total energy-change (2. order) : 0.3322463E-01  (-0.1017200E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6893198 magnetization 

 Broyden mixing:
  rms(total) = 0.56340E-01    rms(broyden)= 0.56339E-01
  rms(prec ) = 0.58532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7498
  1.1067  2.3472  1.7954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8031.29644557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86173170
  PAW double counting   =      1709.95297725    -1714.22788526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.29806249
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92695799 eV

  energy without entropy =      -40.92695799  energy(sigma->0) =      -40.92695799


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




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


    POTLOK:  cpu time    0.0647: real time    0.0652
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.3451: real time    0.3459
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4598: real time    0.4613

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.4476049E-02  (-0.1322985E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890808 magnetization 

 Broyden mixing:
  rms(total) = 0.11650E-01    rms(broyden)= 0.11650E-01
  rms(prec ) = 0.15575E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6378
  2.4612  1.0803  1.0803  1.9296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8033.77419638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85764296
  PAW double counting   =      1742.96509019    -1747.22430770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.82743738
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92248194 eV

  energy without entropy =      -40.92248194  energy(sigma->0) =      -40.92248194


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




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


    POTLOK:  cpu time    0.0633: real time    0.0637
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3341: real time    0.3352
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.4485: real time    0.4501

 eigenvalue-minimisations  :   594
 total energy-change (2. order) : 0.1219545E-02  (-0.9197168E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888546 magnetization 

 Broyden mixing:
  rms(total) = 0.70493E-02    rms(broyden)= 0.70493E-02
  rms(prec ) = 0.10860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6922
  2.3599  2.3599  1.0171  1.2440  1.4800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8035.78090327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87566401
  PAW double counting   =      1752.50308743    -1756.76104330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.83879364
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92126240 eV

  energy without entropy =      -40.92126240  energy(sigma->0) =      -40.92126240


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




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


    POTLOK:  cpu time    0.0634: real time    0.0638
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3265: real time    0.3282
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0471: real time    0.0473
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4429: real time    0.4452

 eigenvalue-minimisations  :   588
 total energy-change (2. order) : 0.6372719E-03  (-0.1588817E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888562 magnetization 

 Broyden mixing:
  rms(total) = 0.47292E-02    rms(broyden)= 0.47292E-02
  rms(prec ) = 0.69448E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7420
  2.9947  2.5632  1.6815  1.0225  1.0952  1.0952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8039.00950462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88909648
  PAW double counting   =      1747.44585744    -1751.70064653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.62615426
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92062513 eV

  energy without entropy =      -40.92062513  energy(sigma->0) =      -40.92062513


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




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


    POTLOK:  cpu time    0.0635: real time    0.0640
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3123: real time    0.3134
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0036: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.4267: real time    0.4285

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.7079293E-04  (-0.5819762E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882642 magnetization 

 Broyden mixing:
  rms(total) = 0.27002E-02    rms(broyden)= 0.27001E-02
  rms(prec ) = 0.40865E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9626
  3.9970  2.6491  2.1502  1.8011  1.1024  1.1024  0.9362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8041.25924819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90479532
  PAW double counting   =      1749.52480851    -1753.77918214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.39259579
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92069592 eV

  energy without entropy =      -40.92069592  energy(sigma->0) =      -40.92069592


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




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


    POTLOK:  cpu time    0.0639: real time    0.0643
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.2979: real time    0.2987
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0454: real time    0.0455
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4135: real time    0.4148

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.7006087E-03  (-0.1929681E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882178 magnetization 

 Broyden mixing:
  rms(total) = 0.16113E-02    rms(broyden)= 0.16113E-02
  rms(prec ) = 0.21719E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0841
  5.4405  2.4496  2.4496  0.9353  1.5915  1.4688  1.1689  1.1689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8043.10448879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90774126
  PAW double counting   =      1747.24730667    -1751.50052736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.55215468
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92139653 eV

  energy without entropy =      -40.92139653  energy(sigma->0) =      -40.92139653


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




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


    POTLOK:  cpu time    0.0641: real time    0.0646
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3020: real time    0.3028
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.4170: real time    0.4184

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3977970E-03  (-0.8907543E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882304 magnetization 

 Broyden mixing:
  rms(total) = 0.83347E-03    rms(broyden)= 0.83346E-03
  rms(prec ) = 0.11339E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2652
  6.9679  3.0408  2.4191  2.1115  1.5450  1.1360  1.1360  0.9478  1.0831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.02703906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91000395
  PAW double counting   =      1747.17758838    -1751.43138836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.63168560
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92179433 eV

  energy without entropy =      -40.92179433  energy(sigma->0) =      -40.92179433


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




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


    POTLOK:  cpu time    0.0640: real time    0.0645
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.3073: real time    0.3080
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.4216: real time    0.4230

 eigenvalue-minimisations  :   522
 total energy-change (2. order) :-0.3115882E-03  (-0.3220322E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881922 magnetization 

 Broyden mixing:
  rms(total) = 0.43055E-03    rms(broyden)= 0.43055E-03
  rms(prec ) = 0.57575E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3766
  7.3229  3.8315  2.5884  2.1037  2.1037  1.5428  1.1577  1.1577  0.9483  1.0093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.35041644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90857955
  PAW double counting   =      1747.05717490    -1751.31100206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.30716823
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92210591 eV

  energy without entropy =      -40.92210591  energy(sigma->0) =      -40.92210591


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




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


    POTLOK:  cpu time    0.0628: real time    0.0632
    SETDIJ:  cpu time    0.0116: real time    0.0116
     EDDAV:  cpu time    0.3119: real time    0.3130
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0474: real time    0.0476
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.4382: real time    0.4400

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.2553589E-03  (-0.2922910E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881821 magnetization 

 Broyden mixing:
  rms(total) = 0.20126E-03    rms(broyden)= 0.20126E-03
  rms(prec ) = 0.25530E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4342
  7.9576  4.6097  2.7253  2.5769  1.9942  1.5189  1.1495  1.1495  0.9338  0.9781
  1.1830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.48361711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90859699
  PAW double counting   =      1747.46019636    -1751.71383999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.17442390
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92236127 eV

  energy without entropy =      -40.92236127  energy(sigma->0) =      -40.92236127


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




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


    POTLOK:  cpu time    0.0634: real time    0.0638
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2974: real time    0.2984
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.4122: real time    0.4138

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.5986212E-04  (-0.6049801E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881807 magnetization 

 Broyden mixing:
  rms(total) = 0.13719E-03    rms(broyden)= 0.13719E-03
  rms(prec ) = 0.16741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4748
  8.1481  5.1896  2.8500  2.5839  2.0522  2.0522  1.5127  1.1594  1.1594  0.9421
  0.9737  1.0743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.51844051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90847990
  PAW double counting   =      1747.29692659    -1751.55049689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.13961661
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92242113 eV

  energy without entropy =      -40.92242113  energy(sigma->0) =      -40.92242113


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




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


    POTLOK:  cpu time    0.0629: real time    0.0634
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3076: real time    0.3087
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4217: real time    0.4234

 eigenvalue-minimisations  :   532
 total energy-change (2. order) :-0.3262409E-04  (-0.2862053E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881867 magnetization 

 Broyden mixing:
  rms(total) = 0.55734E-04    rms(broyden)= 0.55734E-04
  rms(prec ) = 0.77438E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4524
  8.1127  5.7436  3.0078  2.5812  2.5812  1.9608  1.4782  1.1597  1.1597  1.2092
  1.0382  0.9396  0.9087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.54202874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90837939
  PAW double counting   =      1747.23512402    -1751.48879894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.11585585
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92245376 eV

  energy without entropy =      -40.92245376  energy(sigma->0) =      -40.92245376


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




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


    POTLOK:  cpu time    0.0639: real time    0.0643
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2909: real time    0.2921
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0457: real time    0.0460
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4063: real time    0.4083

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.1101950E-04  (-0.6365600E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881867 magnetization 

 Broyden mixing:
  rms(total) = 0.48327E-04    rms(broyden)= 0.48327E-04
  rms(prec ) = 0.60641E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4973
  8.1997  6.1506  3.6084  2.7323  2.5083  1.9819  1.9819  1.4715  1.1635  1.1635
  1.0702  0.9538  0.9735  1.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.55058983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836533
  PAW double counting   =      1747.23753716    -1751.49122691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.10727690
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92246478 eV

  energy without entropy =      -40.92246478  energy(sigma->0) =      -40.92246478


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




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


    POTLOK:  cpu time    0.0636: real time    0.0640
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2758: real time    0.2765
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3901: real time    0.3914

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.7849521E-05  (-0.4928489E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881830 magnetization 

 Broyden mixing:
  rms(total) = 0.21699E-04    rms(broyden)= 0.21699E-04
  rms(prec ) = 0.28133E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5214
  8.2518  6.6304  4.2570  2.8350  2.4483  2.4483  1.8763  1.4981  1.1640  1.1640
  0.9508  0.9743  0.9743  1.1742  1.1742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56366671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90837753
  PAW double counting   =      1747.23030135    -1751.48395690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.09425427
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247263 eV

  energy without entropy =      -40.92247263  energy(sigma->0) =      -40.92247263


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0643: real time    0.0648
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2594: real time    0.2601
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3743: real time    0.3757

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.2111197E-05  (-0.4113254E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881838 magnetization 

 Broyden mixing:
  rms(total) = 0.15175E-04    rms(broyden)= 0.15174E-04
  rms(prec ) = 0.18626E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5579
  8.1938  7.1655  4.6362  3.0445  2.4076  2.3107  2.3107  1.8011  1.3723  1.3723
  1.1530  1.1530  1.1293  0.9496  0.9496  0.9779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56796077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90834283
  PAW double counting   =      1747.24257960    -1751.49622365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08993911
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247474 eV

  energy without entropy =      -40.92247474  energy(sigma->0) =      -40.92247474


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0642: real time    0.0646
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2398: real time    0.2404
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3553: real time    0.3565

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.1465402E-05  (-0.1053393E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881840 magnetization 

 Broyden mixing:
  rms(total) = 0.48651E-05    rms(broyden)= 0.48650E-05
  rms(prec ) = 0.64730E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6381
  8.4127  7.9715  5.3626  3.5411  2.7933  2.3586  2.3586  1.9128  1.4768  1.1516
  1.1516  1.1892  1.1892  1.0913  0.9962  0.9375  0.9524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57189352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836023
  PAW double counting   =      1747.24474764    -1751.49840358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08601334
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247620 eV

  energy without entropy =      -40.92247620  energy(sigma->0) =      -40.92247620


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.0638: real time    0.0643
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2487: real time    0.2495
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3644: real time    0.3659

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.4713079E-06  (-0.3981213E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881840 magnetization 

 Broyden mixing:
  rms(total) = 0.42989E-05    rms(broyden)= 0.42988E-05
  rms(prec ) = 0.46686E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7178
  8.9734  8.2789  5.6611  3.9217  2.9071  2.4467  2.3968  2.3968  1.8428  1.4676
  1.1553  1.1553  1.2503  1.1958  1.0138  0.9473  0.9553  0.9553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57374157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836722
  PAW double counting   =      1747.24508395    -1751.49874206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08417057
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247668 eV

  energy without entropy =      -40.92247668  energy(sigma->0) =      -40.92247668


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.0644: real time    0.0649
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2394: real time    0.2402
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0456: real time    0.0457
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3556: real time    0.3570

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1727299E-06  (-0.1640429E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881838 magnetization 

 Broyden mixing:
  rms(total) = 0.20902E-05    rms(broyden)= 0.20902E-05
  rms(prec ) = 0.21858E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6733
  9.1699  8.3928  5.7877  4.1640  2.8220  2.7098  2.4317  2.1590  1.8750  1.4246
  1.4246  1.1536  1.1536  1.1430  1.1430  0.9823  0.9823  0.9368  0.9368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57369397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836199
  PAW double counting   =      1747.24385438    -1751.49750899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08421662
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247685 eV

  energy without entropy =      -40.92247685  energy(sigma->0) =      -40.92247685


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.0643: real time    0.0647
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2684: real time    0.2690
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.3846: real time    0.3858

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1900753E-07  (-0.1034531E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881839 magnetization 

 Broyden mixing:
  rms(total) = 0.60846E-06    rms(broyden)= 0.60845E-06
  rms(prec ) = 0.66231E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6399
  9.4092  8.2970  5.8932  4.2203  2.9454  2.7143  2.4321  1.9522  1.9522  1.6255
  1.6255  1.3357  1.1577  1.1577  1.1765  1.0191  1.0191  0.9456  0.9599  0.9599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57370253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836206
  PAW double counting   =      1747.24238564    -1751.49604109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08420732
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247687 eV

  energy without entropy =      -40.92247687  energy(sigma->0) =      -40.92247687


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.0654: real time    0.0658
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2297: real time    0.2304
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2963: real time    0.2974

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.9440328E-08  (-0.5750511E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881839 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57373737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836220
  PAW double counting   =      1747.24205906    -1751.49571491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08417224
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247688 eV

  energy without entropy =      -40.92247688  energy(sigma->0) =      -40.92247688


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




 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 -60.2606       2 -60.2606       3 -40.9325       4 -40.9325       5 -73.0401
       6 -73.0401
 
 
 
 E-fermi :  -3.7239     XC(G=0):  -1.8213     alpha+bet : -1.4966


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1173      2.00000
      2     -20.9126      2.00000
      3     -18.0700      2.00000
      4     -13.6266      2.00000
      5     -11.2590      2.00000
      6     -10.0540      2.00000
      7      -8.9151      2.00000
      8      -6.8743      2.00000
      9      -4.8382      2.00000
     10      -3.9352      2.00000
     11       0.3212      0.00000
     12       0.5084      0.00000
     13       1.2705      0.00000
     14       1.4815      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8143      2.00000
      2     -20.6780      2.00000
      3     -17.8425      2.00000
      4     -13.3249      2.00000
      5     -11.4335      2.00000
      6     -11.0972      2.00000
      7      -9.1047      2.00000
      8      -8.0689      2.00000
      9      -4.8509      2.00000
     10      -3.8638      2.00000
     11       0.6823      0.00000
     12       0.7828      0.00000
     13       1.6786      0.00000
     14       1.8941      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9155      2.00000
      2     -20.0813      2.00000
      3     -17.3066      2.00000
      4     -13.8591      2.00000
      5     -12.4340      2.00000
      6     -11.2685      2.00000
      7     -10.2389      2.00000
      8      -9.5222      2.00000
      9      -4.9838      2.00000
     10      -3.9481      2.00000
     11       1.1555      0.00000
     12       1.6984      0.00000
     13       1.7153      0.00000
     14       2.9071      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4628      2.00000
      2     -19.9865      2.00000
      3     -16.9904      2.00000
      4     -14.5768      2.00000
      5     -13.5153      2.00000
      6     -11.6270      2.00000
      7     -11.1359      2.00000
      8      -9.4230      2.00000
      9      -5.3423      2.00000
     10      -4.5033      2.00000
     11       1.2549      0.00000
     12       3.0948      0.00000
     13       3.2358      0.00000
     14       4.9648      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.5974      2.00000
      2     -21.5974      2.00000
      3     -15.6988      2.00000
      4     -15.6988      2.00000
      5     -13.3112      2.00000
      6     -13.3112      2.00000
      7      -9.8380      2.00000
      8      -9.8380      2.00000
      9      -5.2622      2.00000
     10      -5.2622      2.00000
     11       2.6117      0.00000
     12       2.6117      0.00000
     13       4.8848      0.00000
     14       4.8848      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.6970      2.00000
      2     -22.5370      2.00000
      3     -16.2584      2.00000
      4     -12.8223      2.00000
      5     -12.2585      2.00000
      6      -9.7016      2.00000
      7      -8.8388      2.00000
      8      -7.5112      2.00000
      9      -5.3830      2.00000
     10      -4.4775      2.00000
     11       0.7406      0.00000
     12       0.9319      0.00000
     13       1.8391      0.00000
     14       2.0313      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.3965      2.00000
      2     -22.2671      2.00000
      3     -16.1001      2.00000
      4     -12.5594      2.00000
      5     -12.1390      2.00000
      6     -11.0207      2.00000
      7      -9.1418      2.00000
      8      -8.5426      2.00000
      9      -5.2359      2.00000
     10      -4.4068      2.00000
     11       1.1172      0.00000
     12       1.1970      0.00000
     13       2.2466      0.00000
     14       2.4604      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.5073      2.00000
      2     -21.5048      2.00000
      3     -16.0387      2.00000
      4     -13.2201      2.00000
      5     -12.6114      2.00000
      6     -11.6600      2.00000
      7     -10.5615      2.00000
      8      -9.1305      2.00000
      9      -5.1072      2.00000
     10      -4.4717      2.00000
     11       1.3951      0.00000
     12       2.1518      0.00000
     13       2.6863      0.00000
     14       3.4954      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.0827      2.00000
      2     -20.6240      2.00000
      3     -17.2794      2.00000
      4     -14.8788      2.00000
      5     -13.2186      2.00000
      6     -10.9162      2.00000
      7     -10.5193      2.00000
      8      -9.4214      2.00000
      9      -5.3820      2.00000
     10      -4.9841      2.00000
     11       1.6012      0.00000
     12       3.5322      0.00000
     13       3.5848      0.00000
     14       4.9217      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.3507      2.00000
      2     -21.3507      2.00000
      3     -16.9764      2.00000
      4     -16.9764      2.00000
      5     -12.0399      2.00000
      6     -12.0399      2.00000
      7      -9.5425      2.00000
      8      -9.5425      2.00000
      9      -5.5691      2.00000
     10      -5.5691      2.00000
     11       2.9023      0.00000
     12       2.9023      0.00000
     13       4.6858      0.00000
     14       4.6858      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.4615      2.00000
      2     -24.4615      2.00000
      3     -14.0812      2.00000
      4     -14.0812      2.00000
      5     -10.4957      2.00000
      6     -10.4957      2.00000
      7      -8.7343      2.00000
      8      -8.7343      2.00000
      9      -5.4770      2.00000
     10      -5.4770      2.00000
     11       2.0431      0.00000
     12       2.0431      0.00000
     13       2.6244      0.00000
     14       2.6244      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.1701      2.00000
      2     -24.1701      2.00000
      3     -13.9650      2.00000
      4     -13.9650      2.00000
      5     -10.6213      2.00000
      6     -10.6213      2.00000
      7      -9.7283      2.00000
      8      -9.7283      2.00000
      9      -5.3591      2.00000
     10      -5.3591      2.00000
     11       2.3810      0.00000
     12       2.3810      0.00000
     13       2.9878      0.00000
     14       2.9878      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3162      2.00000
      2     -23.3162      2.00000
      3     -14.3802      2.00000
      4     -14.3802      2.00000
      5     -11.9119      2.00000
      6     -11.9119      2.00000
      7      -9.7328      2.00000
      8      -9.7328      2.00000
      9      -5.2590      2.00000
     10      -5.2590      2.00000
     11       2.5726      0.00000
     12       2.5726      0.00000
     13       3.7356      0.00000
     14       3.7356      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0121      2.00000
      2     -22.0121      2.00000
      3     -16.5008      2.00000
      4     -16.5008      2.00000
      5     -11.5988      2.00000
      6     -11.5988      2.00000
      7      -9.3954      2.00000
      8      -9.3954      2.00000
      9      -5.4630      2.00000
     10      -5.4630      2.00000
     11       2.3747      0.00000
     12       2.3747      0.00000
     13       4.2210      0.00000
     14       4.2210      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0248      2.00000
      2     -21.0248      2.00000
      3     -17.9125      2.00000
      4     -17.9125      2.00000
      5     -11.1709      2.00000
      6     -11.1709      2.00000
      7      -9.3152      2.00000
      8      -9.3152      2.00000
      9      -5.6629      2.00000
     10      -5.6629      2.00000
     11       2.3068      0.00000
     12       2.3068      0.00000
     13       4.5398      0.00000
     14       4.5398      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.329  13.739  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.739  18.274  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.457   0.003   0.000   8.729  -0.005  -0.000
 -0.002  -0.002   0.003  -4.465  -0.000  -0.005   8.745   0.000
  0.000   0.000   0.000  -0.000  -4.466  -0.000   0.000   8.746
  0.018   0.023   8.729  -0.005  -0.000 -19.240   0.010   0.000
  0.005   0.007  -0.005   8.745   0.000   0.010 -19.273  -0.000
 -0.000  -0.000  -0.000   0.000   8.746   0.000  -0.000 -19.274
 total augmentation occupancy for first ion, spin component:           1
  7.192  -3.169  -0.112   0.007   0.000  -0.039  -0.005   0.000
 -3.169   1.498   0.155   0.024   0.000   0.029   0.005   0.000
 -0.112   0.155   1.600   0.031   0.000   0.126  -0.004   0.000
  0.007   0.024   0.031   1.447   0.000  -0.004   0.132   0.000
  0.000   0.000   0.000   0.000   1.494   0.000   0.000   0.137
 -0.039   0.029   0.126  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.132   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0456: real time    0.0457
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0143: real time    0.0144
    STRESS:  cpu time    0.1450: real time    0.1457
    FORCOR:  cpu time    0.0712: real time    0.0715
    FORHAR:  cpu time    0.0209: real time    0.0210
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.41904

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0244: real time    0.0265

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.20644     6.20644     6.20644
  Ewald    7981.31857 -8595.62282  7949.80166    -0.00000     0.00000    -0.00000
  Hartree  7980.39434 -7908.21745  7972.39680    -0.00000     0.00000     0.00000
  E(xc)     -79.46313   -80.34687   -79.46343    -0.00000     0.00000     0.00000
  Local  -16181.64142 16248.44351-16147.99924     0.00000    -0.00000     0.00000
  n-local   -35.75955   -43.42443   -36.18495    -0.00000     0.00000     0.21800
  augment     1.21679     2.43123     1.36903    -0.00000    -0.00000     0.00000
  Kinetic   327.25516   369.56644   333.41156     0.00000    -0.00000    -1.47621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42344    -0.06753    -0.42703     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89624    -1.03149    -0.88916     0.00000     0.00000     0.00000
  in kB      -5.00431    -5.75949    -4.96476     0.00000     0.00000     0.00000
  external pressure =       -5.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      286.94
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.212E+03 -.748E+01   -.666E-07 0.218E+03 0.933E+01   0.195E-17 -.566E+01 -.177E+01   -.383E-14 0.487E-05 0.166E-05
   0.529E-07 0.212E+03 -.748E+01   0.666E-07 -.218E+03 0.933E+01   -.480E-17 0.566E+01 -.177E+01   0.900E-14 -.487E-05 0.166E-05
   0.637E-10 -.170E+03 -.102E+02   -.141E-08 0.175E+03 0.114E+02   0.556E-19 -.526E+01 -.129E+01   -.317E-15 -.239E-05 -.396E-06
   0.222E-07 0.170E+03 -.102E+02   0.141E-08 -.175E+03 0.114E+02   -.581E-19 0.526E+01 -.129E+01   0.595E-15 0.239E-05 -.396E-06
   0.165E-08 -.219E+03 0.131E+02   -.701E-07 0.243E+03 -.208E+02   0.898E-18 -.239E+02 0.769E+01   -.454E-14 -.436E-05 -.395E-06
   0.167E-06 0.219E+03 0.131E+02   0.701E-07 -.243E+03 -.208E+02   -.657E-19 0.239E+02 0.769E+01   -.129E-14 0.436E-05 -.396E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.118E-13 0.284E-13 -.355E-14   -.201E-17 -.355E-14 0.927E+01   -.375E-15 -.178E-11 0.174E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553        -0.000000      0.157680      0.072676
      1.18977     29.61557      0.33575        -0.000000     -0.157680      0.072676
      0.00000      1.47913      2.60717         0.000000     -0.325743     -0.073474
      1.18977     28.52087      0.59739         0.000000      0.325743     -0.073474
      0.00000      0.28453      0.86320         0.000000     -0.230817      0.000798
      1.18977     29.71547      2.87298         0.000000      0.230817      0.000798
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34152023 eV

  energy  without entropy=      -41.34152023  energy(sigma->0) =      -41.34152023
  enthalpy is  TOTEN    =       -41.34134114 eV   P V=        0.00017909



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


    POTLOK:  cpu time    0.0682: real time    0.0684


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




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


    WAVPRE:  cpu time    0.0287: real time    0.0295
    FEWALD:  cpu time    0.0008: real time    0.0008
    GENKIN:  cpu time    0.0214: real time    0.0215
    ORTHCH:  cpu time    0.0093: real time    0.0093
     LOOP+:  cpu time   10.8704: real time   10.9197


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


    POTLOK:  cpu time    0.0669: real time    0.0677
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2588: real time    0.2598
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3766: real time    0.3784

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.3878988E-02  (-0.8006308E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6899046 magnetization 

 Broyden mixing:
  rms(total) = 0.98732E-02    rms(broyden)= 0.98712E-02
  rms(prec ) = 0.10060E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.78184383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.99217007
  PAW double counting   =      1747.24260496    -1751.49626060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.43254754
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92635586 eV

  energy without entropy =      -40.92635586  energy(sigma->0) =      -40.92635586


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




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


    POTLOK:  cpu time    0.0639: real time    0.0644
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.3234: real time    0.3242
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0461: real time    0.0462
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4389: real time    0.4402

 eigenvalue-minimisations  :   564
 total energy-change (2. order) :-0.2198399E-04  (-0.1509994E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6905708 magnetization 

 Broyden mixing:
  rms(total) = 0.68812E-02    rms(broyden)= 0.68811E-02
  rms(prec ) = 0.70007E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1102
  1.1102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.79714207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98638567
  PAW double counting   =      1750.66796514    -1754.92336222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.40974544
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92637784 eV

  energy without entropy =      -40.92637784  energy(sigma->0) =      -40.92637784


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




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


    POTLOK:  cpu time    0.0631: real time    0.0635
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.3178: real time    0.3188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0034: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4330: real time    0.4345

 eigenvalue-minimisations  :   568
 total energy-change (2. order) : 0.5062951E-04  (-0.1315106E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6908166 magnetization 

 Broyden mixing:
  rms(total) = 0.34277E-02    rms(broyden)= 0.34277E-02
  rms(prec ) = 0.34768E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4224
  1.1253  1.7195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.82614995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98267639
  PAW double counting   =      1754.33111300    -1758.58882161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.37466612
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92632721 eV

  energy without entropy =      -40.92632721  energy(sigma->0) =      -40.92632721


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




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


    POTLOK:  cpu time    0.0628: real time    0.0632
    SETDIJ:  cpu time    0.0023: real time    0.0024
     EDDAV:  cpu time    0.3242: real time    0.3252
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0475: real time    0.0476
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4406: real time    0.4422

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.1219526E-04  (-0.2125122E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907413 magnetization 

 Broyden mixing:
  rms(total) = 0.88200E-03    rms(broyden)= 0.88200E-03
  rms(prec ) = 0.90428E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4793
  2.3829  1.0275  1.0275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.88605533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98178313
  PAW double counting   =      1757.35455056    -1761.61444724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.31166721
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631501 eV

  energy without entropy =      -40.92631501  energy(sigma->0) =      -40.92631501


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




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


    POTLOK:  cpu time    0.0638: real time    0.0641
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.3107: real time    0.3118
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4243: real time    0.4259

 eigenvalue-minimisations  :   534
 total energy-change (2. order) : 0.1216953E-05  (-0.3650892E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907238 magnetization 

 Broyden mixing:
  rms(total) = 0.36400E-03    rms(broyden)= 0.36400E-03
  rms(prec ) = 0.37467E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4943
  2.1480  1.0253  1.2863  1.5174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.91736017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98136353
  PAW double counting   =      1758.45301306    -1762.71371676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.27913454
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631380 eV

  energy without entropy =      -40.92631380  energy(sigma->0) =      -40.92631380


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




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


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.2989: real time    0.2998
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4144: real time    0.4158

 eigenvalue-minimisations  :   522
 total energy-change (2. order) : 0.2383558E-08  (-0.4501528E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907154 magnetization 

 Broyden mixing:
  rms(total) = 0.12394E-03    rms(broyden)= 0.12394E-03
  rms(prec ) = 0.13786E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5713
  2.5830  2.0877  0.9918  0.9918  1.2024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.93185321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98158562
  PAW double counting   =      1758.18499879    -1762.44562020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.26494588
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631380 eV

  energy without entropy =      -40.92631380  energy(sigma->0) =      -40.92631380


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




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


    POTLOK:  cpu time    0.0635: real time    0.0641
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3226: real time    0.3237
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0458: real time    0.0460
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4375: real time    0.4393

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1134342E-06  (-0.1450664E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907096 magnetization 

 Broyden mixing:
  rms(total) = 0.45094E-04    rms(broyden)= 0.45093E-04
  rms(prec ) = 0.59944E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4699
  2.3992  2.0642  1.4176  1.0252  1.0252  0.8882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.94765879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98169176
  PAW double counting   =      1758.17551201    -1762.43617680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.24920317
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631391 eV

  energy without entropy =      -40.92631391  energy(sigma->0) =      -40.92631391


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




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


    POTLOK:  cpu time    0.0634: real time    0.0638
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2534: real time    0.2541
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3677: real time    0.3690

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2200168E-06  (-0.1692030E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907077 magnetization 

 Broyden mixing:
  rms(total) = 0.29485E-04    rms(broyden)= 0.29485E-04
  rms(prec ) = 0.44432E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6387
  3.1038  2.3799  0.9476  1.0182  1.0182  1.6254  1.3774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.95351217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98173407
  PAW double counting   =      1758.15405790    -1762.41471132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.24340369
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631413 eV

  energy without entropy =      -40.92631413  energy(sigma->0) =      -40.92631413


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




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


    POTLOK:  cpu time    0.0634: real time    0.0638
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2362: real time    0.2369
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3506: real time    0.3518

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.4749588E-06  (-0.4642419E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907065 magnetization 

 Broyden mixing:
  rms(total) = 0.21027E-04    rms(broyden)= 0.21027E-04
  rms(prec ) = 0.28163E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6365
  2.8627  2.5179  1.8275  1.8275  1.0339  1.0339  0.9944  0.9944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.96871369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98181429
  PAW double counting   =      1758.11674248    -1762.37738644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.22829233
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631460 eV

  energy without entropy =      -40.92631460  energy(sigma->0) =      -40.92631460


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




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


    POTLOK:  cpu time    0.0637: real time    0.0642
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2538: real time    0.2548
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0452
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3681: real time    0.3697

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.3698608E-06  (-0.1531337E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907059 magnetization 

 Broyden mixing:
  rms(total) = 0.96762E-05    rms(broyden)= 0.96761E-05
  rms(prec ) = 0.16421E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9636
  5.8054  2.4597  2.4597  1.6830  1.3319  1.0217  1.0217  0.9681  0.9212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.97444270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98183357
  PAW double counting   =      1758.12434310    -1762.38498695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.22258307
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631497 eV

  energy without entropy =      -40.92631497  energy(sigma->0) =      -40.92631497


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




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


    POTLOK:  cpu time    0.0638: real time    0.0642
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2299: real time    0.2305
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3440: real time    0.3451

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.4226015E-06  (-0.4307791E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907060 magnetization 

 Broyden mixing:
  rms(total) = 0.72871E-05    rms(broyden)= 0.72870E-05
  rms(prec ) = 0.87224E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9275
  5.8560  2.7074  2.3849  1.6749  1.6749  1.0821  1.0821  0.9565  0.9565  0.8995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.98527022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98187156
  PAW double counting   =      1758.12550179    -1762.38614418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.21179543
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631540 eV

  energy without entropy =      -40.92631540  energy(sigma->0) =      -40.92631540


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




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


    POTLOK:  cpu time    0.0651: real time    0.0655
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2627: real time    0.2634
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3780: real time    0.3792

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1523281E-06  (-0.3716132E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907055 magnetization 

 Broyden mixing:
  rms(total) = 0.46850E-05    rms(broyden)= 0.46850E-05
  rms(prec ) = 0.57450E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1422
  7.3486  3.5546  2.6311  2.2684  1.7066  1.2791  1.0102  1.0102  1.0473  0.9493
  0.7595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.98655810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98187526
  PAW double counting   =      1758.12551943    -1762.38616168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.21051154
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631555 eV

  energy without entropy =      -40.92631555  energy(sigma->0) =      -40.92631555


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




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


    POTLOK:  cpu time    0.0649: real time    0.0654
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2351: real time    0.2360
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3508: real time    0.3524

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.1735768E-06  (-0.8458794E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907053 magnetization 

 Broyden mixing:
  rms(total) = 0.32482E-05    rms(broyden)= 0.32482E-05
  rms(prec ) = 0.35007E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0833
  7.6228  3.5536  2.5337  2.3497  1.6102  1.5278  1.0805  1.0805  0.9504  0.9504
  0.9352  0.8045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.98852704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98188036
  PAW double counting   =      1758.12369418    -1762.38433480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.20854950
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631572 eV

  energy without entropy =      -40.92631572  energy(sigma->0) =      -40.92631572


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




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


    POTLOK:  cpu time    0.0648: real time    0.0652
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2632: real time    0.2640
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3788: real time    0.3802

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2977663E-07  (-0.2474362E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907053 magnetization 

 Broyden mixing:
  rms(total) = 0.19220E-05    rms(broyden)= 0.19220E-05
  rms(prec ) = 0.21584E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2088
  8.3743  4.1405  2.6741  2.5943  2.0344  1.8890  1.1536  1.1536  1.0025  1.0025
  0.9978  0.9217  0.7767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.98870159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98187960
  PAW double counting   =      1758.12366271    -1762.38430287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.20837469
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631575 eV

  energy without entropy =      -40.92631575  energy(sigma->0) =      -40.92631575


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




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


    POTLOK:  cpu time    0.0638: real time    0.0642
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2400: real time    0.2411
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0455: real time    0.0456
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3553: real time    0.3569

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.3475816E-07  (-0.7016179E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907055 magnetization 

 Broyden mixing:
  rms(total) = 0.57688E-06    rms(broyden)= 0.57686E-06
  rms(prec ) = 0.73564E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2190
  8.3391  4.8865  2.7739  2.5022  1.9244  1.9244  1.7813  1.1338  1.1338  0.9987
  0.9987  0.9512  0.9512  0.7673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.98901381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98187755
  PAW double counting   =      1758.12355394    -1762.38419405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.20806050
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631579 eV

  energy without entropy =      -40.92631579  energy(sigma->0) =      -40.92631579


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




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


    POTLOK:  cpu time    0.0639: real time    0.0657
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2390: real time    0.2403
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3536: real time    0.3568

 eigenvalue-minimisations  :   378
 total energy-change (2. order) :-0.1033936E-07  (-0.7609025E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907054 magnetization 

 Broyden mixing:
  rms(total) = 0.36786E-06    rms(broyden)= 0.36785E-06
  rms(prec ) = 0.47721E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2676
  8.6970  5.3469  3.2895  2.5801  2.4012  1.8135  1.8135  1.2093  1.2093  1.0124
  1.0124  0.9769  0.9769  0.9098  0.7650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.98910172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98187768
  PAW double counting   =      1758.12329033    -1762.38393081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.20797235
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631580 eV

  energy without entropy =      -40.92631580  energy(sigma->0) =      -40.92631580


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




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0664: real time    0.0669
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2448: real time    0.2456
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3126: real time    0.3139

 eigenvalue-minimisations  :   378
 total energy-change (2. order) :-0.6893970E-08  (-0.5142164E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6907054 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.22429771
  Ewald energy   TEWEN  =      7359.94860709
  -Hartree energ DENC   =     -8068.98918704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.98187770
  PAW double counting   =      1758.12341299    -1762.38405366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.20788688
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92631580 eV

  energy without entropy =      -40.92631580  energy(sigma->0) =      -40.92631580


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




 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 -60.2389       2 -60.2389       3 -40.9634       4 -40.9634       5 -73.0225
       6 -73.0225
 
 
 
 E-fermi :  -3.8148     XC(G=0):  -1.8234     alpha+bet : -1.5009


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1455      2.00000
      2     -20.9180      2.00000
      3     -18.0864      2.00000
      4     -13.6520      2.00000
      5     -11.2870      2.00000
      6     -10.0528      2.00000
      7      -8.9100      2.00000
      8      -6.8648      2.00000
      9      -4.8051      2.00000
     10      -3.9315      2.00000
     11       0.3295      0.00000
     12       0.5161      0.00000
     13       1.2747      0.00000
     14       1.4738      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8416      2.00000
      2     -20.6824      2.00000
      3     -17.8576      2.00000
      4     -13.3494      2.00000
      5     -11.4368      2.00000
      6     -11.1232      2.00000
      7      -9.0989      2.00000
      8      -8.0627      2.00000
      9      -4.8193      2.00000
     10      -3.8601      2.00000
     11       0.6916      0.00000
     12       0.7930      0.00000
     13       1.6835      0.00000
     14       1.8869      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9399      2.00000
      2     -20.0822      2.00000
      3     -17.3182      2.00000
      4     -13.8730      2.00000
      5     -12.4559      2.00000
      6     -11.2768      2.00000
      7     -10.2339      2.00000
      8      -9.5365      2.00000
      9      -4.9571      2.00000
     10      -3.9449      2.00000
     11       1.1769      0.00000
     12       1.7140      0.00000
     13       1.7367      0.00000
     14       2.9145      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4821      2.00000
      2     -19.9859      2.00000
      3     -17.0031      2.00000
      4     -14.5917      2.00000
      5     -13.5174      2.00000
      6     -11.6256      2.00000
      7     -11.1552      2.00000
      8      -9.4470      2.00000
      9      -5.3238      2.00000
     10      -4.5004      2.00000
     11       1.2763      0.00000
     12       3.1291      0.00000
     13       3.2627      0.00000
     14       4.9883      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6084      2.00000
      2     -21.6084      2.00000
      3     -15.7061      2.00000
      4     -15.7061      2.00000
      5     -13.3173      2.00000
      6     -13.3173      2.00000
      7      -9.8576      2.00000
      8      -9.8576      2.00000
      9      -5.2548      2.00000
     10      -5.2548      2.00000
     11       2.6376      0.00000
     12       2.6376      0.00000
     13       4.9435      0.00000
     14       4.9435      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.7239      2.00000
      2     -22.5522      2.00000
      3     -16.2688      2.00000
      4     -12.8417      2.00000
      5     -12.2792      2.00000
      6      -9.6994      2.00000
      7      -8.8397      2.00000
      8      -7.5032      2.00000
      9      -5.3587      2.00000
     10      -4.4740      2.00000
     11       0.7518      0.00000
     12       0.9444      0.00000
     13       1.8443      0.00000
     14       2.0297      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4224      2.00000
      2     -22.2813      2.00000
      3     -16.1088      2.00000
      4     -12.5788      2.00000
      5     -12.1563      2.00000
      6     -11.0228      2.00000
      7      -9.1435      2.00000
      8      -8.5393      2.00000
      9      -5.2113      2.00000
     10      -4.4031      2.00000
     11       1.1294      0.00000
     12       1.2128      0.00000
     13       2.2527      0.00000
     14       2.4550      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.5302      2.00000
      2     -21.5155      2.00000
      3     -16.0430      2.00000
      4     -13.2359      2.00000
      5     -12.6128      2.00000
      6     -11.6751      2.00000
      7     -10.5761      2.00000
      8      -9.1358      2.00000
      9      -5.0826      2.00000
     10      -4.4676      2.00000
     11       1.4213      0.00000
     12       2.1712      0.00000
     13       2.7101      0.00000
     14       3.5052      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1003      2.00000
      2     -20.6279      2.00000
      3     -17.2940      2.00000
      4     -14.8835      2.00000
      5     -13.2302      2.00000
      6     -10.9197      2.00000
      7     -10.5348      2.00000
      8      -9.4429      2.00000
      9      -5.3603      2.00000
     10      -4.9786      2.00000
     11       1.6280      0.00000
     12       3.5678      0.00000
     13       3.6245      0.00000
     14       4.9610      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.3594      2.00000
      2     -21.3594      2.00000
      3     -16.9899      2.00000
      4     -16.9899      2.00000
      5     -12.0446      2.00000
      6     -12.0446      2.00000
      7      -9.5623      2.00000
      8      -9.5623      2.00000
      9      -5.5566      2.00000
     10      -5.5566      2.00000
     11       2.9347      0.00000
     12       2.9347      0.00000
     13       4.7393      0.00000
     14       4.7393      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.4841      2.00000
      2     -24.4841      2.00000
      3     -14.0962      2.00000
      4     -14.0962      2.00000
      5     -10.4997      2.00000
      6     -10.4997      2.00000
      7      -8.7295      2.00000
      8      -8.7294      2.00000
      9      -5.4704      2.00000
     10      -5.4704      2.00000
     11       2.0662      0.00000
     12       2.0662      0.00000
     13       2.6468      0.00000
     14       2.6468      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.1918      2.00000
      2     -24.1918      2.00000
      3     -13.9767      2.00000
      4     -13.9767      2.00000
      5     -10.6279      2.00000
      6     -10.6279      2.00000
      7      -9.7272      2.00000
      8      -9.7272      2.00000
      9      -5.3514      2.00000
     10      -5.3514      2.00000
     11       2.4078      0.00000
     12       2.4078      0.00000
     13       3.0011      0.00000
     14       3.0011      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3348      2.00000
      2     -23.3348      2.00000
      3     -14.3820      2.00000
      4     -14.3820      2.00000
      5     -11.9297      2.00000
      6     -11.9297      2.00000
      7      -9.7377      2.00000
      8      -9.7377      2.00000
      9      -5.2481      2.00000
     10      -5.2481      2.00000
     11       2.6115      0.00000
     12       2.6115      0.00000
     13       3.7587      0.00000
     14       3.7587      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0246      2.00000
      2     -22.0246      2.00000
      3     -16.5107      2.00000
      4     -16.5107      2.00000
      5     -11.6109      2.00000
      6     -11.6109      2.00000
      7      -9.4088      2.00000
      8      -9.4088      2.00000
      9      -5.4465      2.00000
     10      -5.4465      2.00000
     11       2.4169      0.00000
     12       2.4169      0.00000
     13       4.2614      0.00000
     14       4.2614      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0296      2.00000
      2     -21.0296      2.00000
      3     -17.9319      2.00000
      4     -17.9319      2.00000
      5     -11.1761      2.00000
      6     -11.1761      2.00000
      7      -9.3372      2.00000
      8      -9.3372      2.00000
      9      -5.6424      2.00000
     10      -5.6424      2.00000
     11       2.3506      0.00000
     12       2.3506      0.00000
     13       4.5795      0.00000
     14       4.5795      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.738  -0.006  -0.002   0.000   0.017   0.005  -0.000
 13.738  18.272  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.456   0.003   0.000   8.726  -0.005  -0.000
 -0.002  -0.002   0.003  -4.463  -0.000  -0.005   8.742   0.000
  0.000   0.000   0.000  -0.000  -4.464  -0.000   0.000   8.743
  0.017   0.023   8.726  -0.005  -0.000 -19.234   0.010   0.000
  0.005   0.007  -0.005   8.742   0.000   0.010 -19.266  -0.000
 -0.000  -0.000  -0.000   0.000   8.743   0.000  -0.000 -19.268
 total augmentation occupancy for first ion, spin component:           1
  7.245  -3.200  -0.110   0.010   0.000  -0.039  -0.005   0.000
 -3.200   1.514   0.155   0.023   0.000   0.029   0.005   0.000
 -0.110   0.155   1.608   0.032   0.000   0.127  -0.004   0.000
  0.010   0.023   0.032   1.451   0.000  -0.004   0.132   0.000
  0.000   0.000   0.000   0.000   1.499   0.000   0.000   0.138
 -0.039   0.029   0.127  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.132   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.138   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0456: real time    0.0459
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0150: real time    0.0150
    STRESS:  cpu time    0.1446: real time    0.1452
    FORCOR:  cpu time    0.0710: real time    0.0714
    FORHAR:  cpu time    0.0206: real time    0.0207
    MIXING:  cpu time    0.0042: real time    0.0042
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42037

 E6    (eV) :    -0.3044
 E8    (eV) :    -0.1160
 % E8        : 27.60
    FORVDW:  cpu time    0.0177: real time    0.0187

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.22430     6.22430     6.22430
  Ewald    8006.73397 -8621.06357  7974.27779    -0.00000     0.00000     0.00000
  Hartree  8004.97380 -7932.77162  7996.78715    -0.00000     0.00000     0.00000
  E(xc)     -79.53533   -80.42224   -79.53760    -0.00000     0.00000     0.00000
  Local  -16231.56445 16298.61115-16196.97508     0.00000    -0.00000     0.00000
  n-local   -35.91035   -43.56866   -36.34371    -0.00000     0.00000     0.21628
  augment     1.21569     2.42768     1.37176    -0.00000    -0.00000     0.00000
  Kinetic   327.70936   369.94905   333.99439     0.00000    -0.00000    -1.47916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42488    -0.06780    -0.42864     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.57790    -0.68171    -0.62963     0.00000     0.00000     0.00000
  in kB      -3.23605    -3.81736    -3.52577     0.00000     0.00000     0.00000
  external pressure =       -3.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      286.12
      direct lattice vectors                 reciprocal lattice vectors
     2.376109791  0.000000000  0.000000000     0.420855974  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.013811339     0.000000000  0.000000000  0.249139762

  length of vectors
     2.376109791 30.000000000  4.013811339     0.420855974  0.033333333  0.249139762


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.305E-08 -.213E+03 -.734E+01   -.668E-07 0.219E+03 0.915E+01   0.325E-17 -.570E+01 -.178E+01   -.125E-14 0.673E-07 0.763E-06
   0.528E-07 0.213E+03 -.734E+01   0.668E-07 -.219E+03 0.915E+01   -.194E-17 0.570E+01 -.178E+01   -.225E-15 -.673E-07 0.763E-06
   0.646E-10 -.171E+03 -.102E+02   -.142E-08 0.176E+03 0.115E+02   0.492E-19 -.533E+01 -.130E+01   -.361E-15 -.122E-06 0.658E-07
   0.223E-07 0.171E+03 -.102E+02   0.142E-08 -.176E+03 0.115E+02   0.331E-19 0.533E+01 -.130E+01   -.910E-16 0.122E-06 0.658E-07
   0.167E-08 -.219E+03 0.130E+02   -.704E-07 0.243E+03 -.207E+02   -.136E-17 -.238E+02 0.770E+01   0.131E-14 -.401E-05 -.454E-06
   0.166E-06 0.219E+03 0.130E+02   0.704E-07 -.243E+03 -.207E+02   -.102E-17 0.238E+02 0.770E+01   -.182E-14 0.401E-05 -.454E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.505E-05 -.924E+01   0.543E-14 0.000E+00 -.355E-14   -.982E-18 0.000E+00 0.924E+01   -.244E-14 -.267E-12 0.749E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38595      2.34288        -0.000000      0.054515      0.029273
      1.18805     29.61405      0.33597        -0.000000     -0.054515      0.029273
      0.00000      1.47599      2.60273         0.000000     -0.193111     -0.047926
      1.18805     28.52401      0.59582         0.000000      0.193111     -0.047926
      0.00000      0.28230      0.86197         0.000000     -0.170261      0.018653
      1.18805     29.71770      2.86888         0.000000      0.170261      0.018653
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000126


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34668090 eV

  energy  without entropy=      -41.34668090  energy(sigma->0) =      -41.34668090
  enthalpy is  TOTEN    =       -41.34650232 eV   P V=        0.00017858

 d Force = 0.3004247E-02[ 0.225E-02, 0.376E-02]  d Energy = 0.5161177E-02-0.216E-02
 d Force =-0.1524054E+01[-0.152E+01,-0.152E+01]  d Ewald  =-0.2445093E+02 0.229E+02


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


    POTLOK:  cpu time    0.0687: real time    0.0699


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


 Steepest descent step on ions:
 trial-energy change:   -0.005161  1 .order   -0.005154   -0.006326   -0.003981
  (g-gl).g = 0.633E-02      g.g   = 0.633E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.376E-02   g(Stress)= 0.256E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.69840  (harmonic =   2.69840) maximal distance =0.00848090
 next E    =   -41.349876   (d E  =  -0.00853)


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


    WAVPRE:  cpu time    0.0285: real time    0.0294
    FEWALD:  cpu time    0.0007: real time    0.0007
    GENKIN:  cpu time    0.0213: real time    0.0214
    ORTHCH:  cpu time    0.0094: real time    0.0096
     LOOP+:  cpu time    6.9890: real time    7.0213


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


    POTLOK:  cpu time    0.0666: real time    0.0677
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4075: real time    0.4132
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0454: real time    0.0458
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.5252: real time    0.5324

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.1178234E-02  (-0.2316142E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6936399 magnetization 

 Broyden mixing:
  rms(total) = 0.16860E-01    rms(broyden)= 0.16857E-01
  rms(prec ) = 0.17179E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.33226393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12467489
  PAW double counting   =      1758.12336683    -1762.38400743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.80608902
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92749403 eV

  energy without entropy =      -40.92749403  energy(sigma->0) =      -40.92749403


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




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


    POTLOK:  cpu time    0.0627: real time    0.0631
    SETDIJ:  cpu time    0.0049: real time    0.0049
     EDDAV:  cpu time    0.3186: real time    0.3217
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0452
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4346: real time    0.4383

 eigenvalue-minimisations  :   546
 total energy-change (2. order) :-0.5918499E-04  (-0.4355911E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6947729 magnetization 

 Broyden mixing:
  rms(total) = 0.11722E-01    rms(broyden)= 0.11722E-01
  rms(prec ) = 0.11926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1207
  1.1207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.35881101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.11484353
  PAW double counting   =      1764.07565931    -1768.33929865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.76677104
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92755322 eV

  energy without entropy =      -40.92755322  energy(sigma->0) =      -40.92755322


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




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


    POTLOK:  cpu time    0.0620: real time    0.0625
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3230: real time    0.3244
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0455: real time    0.0457
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4363: real time    0.4383

 eigenvalue-minimisations  :   588
 total energy-change (2. order) : 0.1482949E-03  (-0.4049816E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6952010 magnetization 

 Broyden mixing:
  rms(total) = 0.57819E-02    rms(broyden)= 0.57818E-02
  rms(prec ) = 0.58658E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4214
  1.1094  1.7333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.41062582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10857194
  PAW double counting   =      1770.43002970    -1774.69766885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.70453653
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92740492 eV

  energy without entropy =      -40.92740492  energy(sigma->0) =      -40.92740492


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




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


    POTLOK:  cpu time    0.0620: real time    0.0625
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.3036: real time    0.3050
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0461: real time    0.0462
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4173: real time    0.4193

 eigenvalue-minimisations  :   522
 total energy-change (2. order) : 0.3563946E-04  (-0.6232927E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6950651 magnetization 

 Broyden mixing:
  rms(total) = 0.14985E-02    rms(broyden)= 0.14985E-02
  rms(prec ) = 0.15363E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4773
  2.3834  1.0243  1.0243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.51544461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10719099
  PAW double counting   =      1775.55912121    -1779.83048545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.59457604
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92736928 eV

  energy without entropy =      -40.92736928  energy(sigma->0) =      -40.92736928


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




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


    POTLOK:  cpu time    0.0621: real time    0.0625
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.3090: real time    0.3105
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0452
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4221: real time    0.4241

 eigenvalue-minimisations  :   546
 total energy-change (2. order) : 0.3713962E-05  (-0.1074565E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6950306 magnetization 

 Broyden mixing:
  rms(total) = 0.62192E-03    rms(broyden)= 0.62191E-03
  rms(prec ) = 0.64016E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4879
  2.1633  1.0172  1.3319  1.4393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.56911254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10650579
  PAW double counting   =      1777.42509305    -1781.69782747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.53884904
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92736557 eV

  energy without entropy =      -40.92736557  energy(sigma->0) =      -40.92736557


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




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


    POTLOK:  cpu time    0.0621: real time    0.0628
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2988: real time    0.2998
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0453
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4109: real time    0.4127

 eigenvalue-minimisations  :   522
 total energy-change (2. order) : 0.3153286E-07  (-0.1299071E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6950178 magnetization 

 Broyden mixing:
  rms(total) = 0.21545E-03    rms(broyden)= 0.21545E-03
  rms(prec ) = 0.23910E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5648
  2.5674  2.0603  0.9891  0.9891  1.2183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.59305647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10685659
  PAW double counting   =      1776.97704100    -1781.24962312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.51540817
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92736554 eV

  energy without entropy =      -40.92736554  energy(sigma->0) =      -40.92736554


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




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


    POTLOK:  cpu time    0.0624: real time    0.0628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3222: real time    0.3231
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4353: real time    0.4368

 eigenvalue-minimisations  :   562
 total energy-change (2. order) :-0.2921872E-06  (-0.4067777E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6950078 magnetization 

 Broyden mixing:
  rms(total) = 0.78404E-04    rms(broyden)= 0.78404E-04
  rms(prec ) = 0.10387E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4742
  2.3320  2.1647  1.3792  1.0209  1.0209  0.9278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.61994672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10703656
  PAW double counting   =      1776.96226010    -1781.23491328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.48862712
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92736583 eV

  energy without entropy =      -40.92736583  energy(sigma->0) =      -40.92736583


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




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


    POTLOK:  cpu time    0.0627: real time    0.0631
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2969: real time    0.2977
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0453
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4103: real time    0.4119

 eigenvalue-minimisations  :   502
 total energy-change (2. order) :-0.5888355E-06  (-0.5600266E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6950035 magnetization 

 Broyden mixing:
  rms(total) = 0.49753E-04    rms(broyden)= 0.49753E-04
  rms(prec ) = 0.75188E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6280
  3.0778  2.3824  0.9403  1.0196  1.0196  1.4781  1.4781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.63104752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10712369
  PAW double counting   =      1776.91352042    -1781.18615100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.47763664
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92736642 eV

  energy without entropy =      -40.92736642  energy(sigma->0) =      -40.92736642


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




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


    POTLOK:  cpu time    0.0633: real time    0.0638
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2789: real time    0.2802
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3924: real time    0.3944

 eigenvalue-minimisations  :   474
 total energy-change (2. order) :-0.1161643E-05  (-0.1101173E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6950018 magnetization 

 Broyden mixing:
  rms(total) = 0.35865E-04    rms(broyden)= 0.35865E-04
  rms(prec ) = 0.48468E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6468
  2.8933  2.5296  1.8439  1.8439  1.0176  1.0176  1.0143  1.0143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.65590331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10724918
  PAW double counting   =      1776.85522988    -1781.12784800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.45291996
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92736758 eV

  energy without entropy =      -40.92736758  energy(sigma->0) =      -40.92736758


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




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


    POTLOK:  cpu time    0.0628: real time    0.0632
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.2656: real time    0.2663
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0491: real time    0.0493
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3844: real time    0.3858

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.9689400E-06  (-0.4296804E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6950011 magnetization 

 Broyden mixing:
  rms(total) = 0.15600E-04    rms(broyden)= 0.15600E-04
  rms(prec ) = 0.27031E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9723
  5.8299  2.5715  2.4260  1.5547  1.4353  1.0239  1.0239  0.9425  0.9425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.66708425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10728829
  PAW double counting   =      1776.86817462    -1781.14079197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.44177987
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92736855 eV

  energy without entropy =      -40.92736855  energy(sigma->0) =      -40.92736855


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




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


    POTLOK:  cpu time    0.0665: real time    0.0669
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2457: real time    0.2466
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0461: real time    0.0462
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3640: real time    0.3654

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1043134E-05  (-0.1091236E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6950008 magnetization 

 Broyden mixing:
  rms(total) = 0.13306E-04    rms(broyden)= 0.13306E-04
  rms(prec ) = 0.15537E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0001
  6.0629  2.7479  2.4504  1.8255  1.8255  1.0068  1.0068  0.9143  1.0806  1.0806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.68521571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10735253
  PAW double counting   =      1776.87083440    -1781.14344965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.42371580
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92736959 eV

  energy without entropy =      -40.92736959  energy(sigma->0) =      -40.92736959


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




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


    POTLOK:  cpu time    0.0644: real time    0.0649
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2645: real time    0.2660
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3802: real time    0.3825

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.4931378E-06  (-0.1578999E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6950000 magnetization 

 Broyden mixing:
  rms(total) = 0.40475E-05    rms(broyden)= 0.40473E-05
  rms(prec ) = 0.59330E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1622
  7.5399  3.4795  2.6327  2.3112  1.6686  1.3235  1.0219  1.0219  0.9761  0.9761
  0.8332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.68830760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10736120
  PAW double counting   =      1776.86939342    -1781.14200638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.42063536
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92737008 eV

  energy without entropy =      -40.92737008  energy(sigma->0) =      -40.92737008


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




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


    POTLOK:  cpu time    0.0650: real time    0.0654
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2389: real time    0.2397
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3547: real time    0.3560

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.2556560E-06  (-0.9852455E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6949997 magnetization 

 Broyden mixing:
  rms(total) = 0.61220E-05    rms(broyden)= 0.61219E-05
  rms(prec ) = 0.65176E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1358
  7.7050  3.7192  2.4818  2.4818  1.6494  1.6494  1.0860  1.0860  0.9816  0.9816
  0.9380  0.8702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.69057005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10736607
  PAW double counting   =      1776.86752963    -1781.14014017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.41838045
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92737034 eV

  energy without entropy =      -40.92737034  energy(sigma->0) =      -40.92737034


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




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


    POTLOK:  cpu time    0.0644: real time    0.0650
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2632: real time    0.2645
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0453
    MIXING:  cpu time    0.0039: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3791: real time    0.3812

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.8267534E-07  (-0.8150763E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6949998 magnetization 

 Broyden mixing:
  rms(total) = 0.26146E-05    rms(broyden)= 0.26146E-05
  rms(prec ) = 0.29826E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2271
  8.3099  4.3921  2.6080  2.6080  1.9536  1.9536  1.0144  1.0144  1.1352  1.1352
  1.0287  0.9410  0.8581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.69093372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10736349
  PAW double counting   =      1776.86745275    -1781.14006306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.41801451
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92737042 eV

  energy without entropy =      -40.92737042  energy(sigma->0) =      -40.92737042


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




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


    POTLOK:  cpu time    0.0637: real time    0.0641
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2399: real time    0.2408
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3552: real time    0.3567

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.6095092E-07  (-0.1148665E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6950001 magnetization 

 Broyden mixing:
  rms(total) = 0.14773E-05    rms(broyden)= 0.14773E-05
  rms(prec ) = 0.16708E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2794
  8.3150  4.9193  2.7898  2.4269  2.4269  2.1981  1.7856  1.0100  1.0100  1.1343
  1.1343  0.9552  0.9552  0.8516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.69135716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10736067
  PAW double counting   =      1776.86742365    -1781.14003454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.41758775
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92737048 eV

  energy without entropy =      -40.92737048  energy(sigma->0) =      -40.92737048


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




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


    POTLOK:  cpu time    0.0658: real time    0.0663
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2461: real time    0.2481
       DOS:  cpu time    0.0002: real time    0.0026
    CHARGE:  cpu time    0.0447: real time    0.0449
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3619: real time    0.3668

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.2802631E-07  (-0.2852030E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6949999 magnetization 

 Broyden mixing:
  rms(total) = 0.53930E-06    rms(broyden)= 0.53923E-06
  rms(prec ) = 0.67689E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2614
  8.6612  5.3816  3.3301  2.4995  2.4995  1.7239  1.7239  1.2204  1.2204  1.0168
  1.0168  0.9657  0.9657  0.8809  0.8143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.69158143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10736239
  PAW double counting   =      1776.86705871    -1781.13967070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.41736411
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92737051 eV

  energy without entropy =      -40.92737051  energy(sigma->0) =      -40.92737051


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0654: real time    0.0673
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2535: real time    0.2543
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3198: real time    0.3225

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.5087486E-08  (-0.3372025E-11)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6949999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25481049
  Ewald energy   TEWEN  =      7401.71539787
  -Hartree energ DENC   =     -8110.69164211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10736172
  PAW double counting   =      1776.86729240    -1781.13990419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.41730298
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92737052 eV

  energy without entropy =      -40.92737052  energy(sigma->0) =      -40.92737052


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




 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 -60.2020       2 -60.2020       3 -41.0179       4 -41.0179       5 -72.9926
       6 -72.9926
 
 
 
 E-fermi :  -3.7894     XC(G=0):  -1.8264     alpha+bet : -1.5083


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1936      2.00000
      2     -20.9274      2.00000
      3     -18.1143      2.00000
      4     -13.6951      2.00000
      5     -11.3352      2.00000
      6     -10.0505      2.00000
      7      -8.9011      2.00000
      8      -6.8485      2.00000
      9      -4.7479      2.00000
     10      -3.9256      2.00000
     11       0.3430      0.00000
     12       0.5288      0.00000
     13       1.2756      0.00000
     14       1.4738      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8880      2.00000
      2     -20.6901      2.00000
      3     -17.8832      2.00000
      4     -13.3911      2.00000
      5     -11.4422      2.00000
      6     -11.1682      2.00000
      7      -9.0889      2.00000
      8      -8.0517      2.00000
      9      -4.7649      2.00000
     10      -3.8541      2.00000
     11       0.7070      0.00000
     12       0.8100      0.00000
     13       1.6865      0.00000
     14       1.8881      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9814      2.00000
      2     -20.0839      2.00000
      3     -17.3377      2.00000
      4     -13.8964      2.00000
      5     -12.4933      2.00000
      6     -11.2917      2.00000
      7     -10.2257      2.00000
      8      -9.5595      2.00000
      9      -4.9113      2.00000
     10      -3.9398      2.00000
     11       1.2130      0.00000
     12       1.7400      0.00000
     13       1.7724      0.00000
     14       2.9235      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5148      2.00000
      2     -19.9848      2.00000
      3     -17.0247      2.00000
      4     -14.6169      2.00000
      5     -13.5211      2.00000
      6     -11.6228      2.00000
      7     -11.1882      2.00000
      8      -9.4882      2.00000
      9      -5.2922      2.00000
     10      -4.4956      2.00000
     11       1.3126      0.00000
     12       3.1863      0.00000
     13       3.3077      0.00000
     14       5.0224      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6270      2.00000
      2     -21.6270      2.00000
      3     -15.7186      2.00000
      4     -15.7186      2.00000
      5     -13.3273      2.00000
      6     -13.3273      2.00000
      7      -9.8911      2.00000
      8      -9.8911      2.00000
      9      -5.2424      2.00000
     10      -5.2424      2.00000
     11       2.6816      0.00000
     12       2.6816      0.00000
     13       5.0426      0.00000
     14       5.0426      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.7696      2.00000
      2     -22.5783      2.00000
      3     -16.2868      2.00000
      4     -12.8744      2.00000
      5     -12.3150      2.00000
      6      -9.6954      2.00000
      7      -8.8407      2.00000
      8      -7.4893      2.00000
      9      -5.3166      2.00000
     10      -4.4683      2.00000
     11       0.7703      0.00000
     12       0.9652      0.00000
     13       1.8486      0.00000
     14       2.0362      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4665      2.00000
      2     -22.3055      2.00000
      3     -16.1237      2.00000
      4     -12.6115      2.00000
      5     -12.1864      2.00000
      6     -11.0261      2.00000
      7      -9.1461      2.00000
      8      -8.5333      2.00000
      9      -5.1689      2.00000
     10      -4.3970      2.00000
     11       1.1497      0.00000
     12       1.2390      0.00000
     13       2.2592      0.00000
     14       2.4593      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.5693      2.00000
      2     -21.5338      2.00000
      3     -16.0501      2.00000
      4     -13.2628      2.00000
      5     -12.6155      2.00000
      6     -11.7004      2.00000
      7     -10.6015      2.00000
      8      -9.1442      2.00000
      9      -5.0402      2.00000
     10      -4.4610      2.00000
     11       1.4655      0.00000
     12       2.2035      0.00000
     13       2.7500      0.00000
     14       3.5175      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1303      2.00000
      2     -20.6344      2.00000
      3     -17.3188      2.00000
      4     -14.8916      2.00000
      5     -13.2499      2.00000
      6     -10.9260      2.00000
      7     -10.5610      2.00000
      8      -9.4792      2.00000
      9      -5.3232      2.00000
     10      -4.9693      2.00000
     11       1.6733      0.00000
     12       3.6274      0.00000
     13       3.6912      0.00000
     14       5.0290      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.3742      2.00000
      2     -21.3742      2.00000
      3     -17.0128      2.00000
      4     -17.0128      2.00000
      5     -12.0525      2.00000
      6     -12.0525      2.00000
      7      -9.5959      2.00000
      8      -9.5959      2.00000
      9      -5.5352      2.00000
     10      -5.5352      2.00000
     11       2.9894      0.00000
     12       2.9894      0.00000
     13       4.8302      0.00000
     14       4.8302      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5227      2.00000
      2     -24.5227      2.00000
      3     -14.1224      2.00000
      4     -14.1224      2.00000
      5     -10.5060      2.00000
      6     -10.5060      2.00000
      7      -8.7209      2.00000
      8      -8.7209      2.00000
      9      -5.4591      2.00000
     10      -5.4591      2.00000
     11       2.1045      0.00000
     12       2.1045      0.00000
     13       2.6827      0.00000
     14       2.6827      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2287      2.00000
      2     -24.2287      2.00000
      3     -13.9973      2.00000
      4     -13.9973      2.00000
      5     -10.6387      2.00000
      6     -10.6387      2.00000
      7      -9.7250      2.00000
      8      -9.7250      2.00000
      9      -5.3382      2.00000
     10      -5.3382      2.00000
     11       2.4525      0.00000
     12       2.4525      0.00000
     13       3.0236      0.00000
     14       3.0236      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3664      2.00000
      2     -23.3664      2.00000
      3     -14.3849      2.00000
      4     -14.3849      2.00000
      5     -11.9603      2.00000
      6     -11.9603      2.00000
      7      -9.7456      2.00000
      8      -9.7456      2.00000
      9      -5.2294      2.00000
     10      -5.2294      2.00000
     11       2.6769      0.00000
     12       2.6769      0.00000
     13       3.7974      0.00000
     14       3.7974      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0460      2.00000
      2     -22.0460      2.00000
      3     -16.5274      2.00000
      4     -16.5274      2.00000
      5     -11.6318      2.00000
      6     -11.6318      2.00000
      7      -9.4313      2.00000
      8      -9.4313      2.00000
      9      -5.4182      2.00000
     10      -5.4182      2.00000
     11       2.4886      0.00000
     12       2.4886      0.00000
     13       4.3299      0.00000
     14       4.3299      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0377      2.00000
      2     -21.0377      2.00000
      3     -17.9649      2.00000
      4     -17.9649      2.00000
      5     -11.1852      2.00000
      6     -11.1852      2.00000
      7      -9.3746      2.00000
      8      -9.3746      2.00000
      9      -5.6072      2.00000
     10      -5.6072      2.00000
     11       2.4251      0.00000
     12       2.4251      0.00000
     13       4.6463      0.00000
     14       4.6463      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.327  13.736  -0.006  -0.002   0.000   0.017   0.005  -0.000
 13.736  18.269  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.453   0.003   0.000   8.721  -0.005  -0.000
 -0.002  -0.002   0.003  -4.461  -0.000  -0.005   8.737   0.000
  0.000   0.000   0.000  -0.000  -4.462  -0.000   0.000   8.738
  0.017   0.023   8.721  -0.005  -0.000 -19.223   0.010   0.000
  0.005   0.007  -0.005   8.737   0.000   0.010 -19.255  -0.000
 -0.000  -0.000  -0.000   0.000   8.738   0.000  -0.000 -19.257
 total augmentation occupancy for first ion, spin component:           1
  7.337  -3.252  -0.107   0.014   0.000  -0.040  -0.004   0.000
 -3.252   1.542   0.154   0.020   0.000   0.030   0.005   0.000
 -0.107   0.154   1.622   0.032   0.000   0.129  -0.004   0.000
  0.014   0.020   0.032   1.457   0.000  -0.004   0.133   0.000
  0.000   0.000   0.000   0.000   1.509   0.000   0.000   0.139
 -0.040   0.030   0.129  -0.004   0.000   0.011  -0.001   0.000
 -0.004   0.005  -0.004   0.133   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.139   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0452: real time    0.0453
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0142: real time    0.0142
    STRESS:  cpu time    0.1447: real time    0.1452
    FORCOR:  cpu time    0.0714: real time    0.0719
    FORHAR:  cpu time    0.0209: real time    0.0210
    MIXING:  cpu time    0.0040: real time    0.0041
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42263

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0177: real time    0.0182

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25481     6.25481     6.25481
  Ewald    8050.14250 -8664.48719  8016.05981    -0.00000     0.00000    -0.00000
  Hartree  8046.95467 -7974.70181  8038.43900    -0.00000     0.00000     0.00000
  E(xc)     -79.65863   -80.55099   -79.66429    -0.00000     0.00000     0.00000
  Local  -16316.82966 16384.27123-16280.59879     0.00000    -0.00000     0.00000
  n-local   -36.16746   -43.81416   -36.61441    -0.00000     0.00000     0.21333
  augment     1.21370     2.42126     1.37639    -0.00000    -0.00000     0.00000
  Kinetic   328.48789   370.60282   334.99393     0.00000    -0.00000    -1.48433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42734    -0.06821    -0.43139     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02951    -0.07224    -0.18493     0.00000     0.00000     0.00000
  in kB      -0.16607    -0.40649    -1.04064     0.00000     0.00000     0.00000
  external pressure =       -0.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.72
      direct lattice vectors                 reciprocal lattice vectors
     2.370283978  0.000000000  0.000000000     0.421890377  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.004048046     0.000000000  0.000000000  0.249747253

  length of vectors
     2.370283978 30.000000000  4.004048046     0.421890377  0.033333333  0.249747253


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.309E-08 -.216E+03 -.710E+01   -.671E-07 0.222E+03 0.885E+01   0.689E-17 -.579E+01 -.180E+01   -.143E-14 -.256E-05 0.637E-06
   0.526E-07 0.216E+03 -.710E+01   0.671E-07 -.222E+03 0.885E+01   0.227E-17 0.579E+01 -.180E+01   0.201E-14 0.256E-05 0.637E-06
   0.660E-10 -.172E+03 -.103E+02   -.145E-08 0.177E+03 0.116E+02   0.356E-19 -.545E+01 -.133E+01   -.286E-15 -.291E-06 0.111E-06
   0.225E-07 0.172E+03 -.103E+02   0.145E-08 -.177E+03 0.116E+02   0.210E-19 0.545E+01 -.133E+01   0.221E-15 0.291E-06 0.111E-06
   0.169E-08 -.218E+03 0.128E+02   -.708E-07 0.242E+03 -.205E+02   0.357E-18 -.237E+02 0.772E+01   0.154E-14 -.637E-05 -.730E-06
   0.165E-06 0.218E+03 0.128E+02   0.708E-07 -.242E+03 -.205E+02   0.619E-18 0.237E+02 0.772E+01   0.159E-14 0.637E-05 -.730E-06
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.511E-05 -.917E+01   0.183E-13 0.000E+00 0.711E-14   0.102E-16 0.355E-14 0.917E+01   0.365E-14 -.243E-12 0.351E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38853      2.33837         0.000000     -0.128136     -0.047026
      1.18514     29.61147      0.33634         0.000000      0.128136     -0.047026
      0.00000      1.47065      2.59520        -0.000000      0.041095     -0.003056
      1.18514     28.52935      0.59317        -0.000000     -0.041095     -0.003056
      0.00000      0.27852      0.85989        -0.000000     -0.065525      0.050082
      1.18514     29.72148      2.86191         0.000000      0.065525      0.050082
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000240


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34999639 eV

  energy  without entropy=      -41.34999639  energy(sigma->0) =      -41.34999639
  enthalpy is  TOTEN    =       -41.34981868 eV   P V=        0.00017771

 d Force = 0.1554100E-02[-0.708E-03, 0.382E-02]  d Energy = 0.3316363E-02-0.176E-02
 d Force =-0.2587000E+01[-0.259E+01,-0.259E+01]  d Ewald  =-0.4176679E+02 0.392E+02


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


    POTLOK:  cpu time    0.0684: real time    0.0687


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




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


    WAVPRE:  cpu time    0.0284: real time    0.0317
    FEWALD:  cpu time    0.0005: real time    0.0005
    GENKIN:  cpu time    0.0215: real time    0.0215
    ORTHCH:  cpu time    0.0092: real time    0.0094
     LOOP+:  cpu time    7.2468: real time    7.2947


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


    POTLOK:  cpu time    0.0667: real time    0.0684
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2592: real time    0.2602
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0502: real time    0.0504
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3814: real time    0.3842

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.4316863E-04  (-0.3018673E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6960021 magnetization 

 Broyden mixing:
  rms(total) = 0.39657E-02    rms(broyden)= 0.39641E-02
  rms(prec ) = 0.40398E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.86252247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13668987
  PAW double counting   =      1776.86712882    -1781.13974006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.58439211
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92741368 eV

  energy without entropy =      -40.92741368  energy(sigma->0) =      -40.92741368


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




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


    POTLOK:  cpu time    0.0653: real time    0.0657
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3040: real time    0.3051
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0449: real time    0.0450
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4196: real time    0.4214

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3408799E-04  (-0.5322050E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6964135 magnetization 

 Broyden mixing:
  rms(total) = 0.31086E-02    rms(broyden)= 0.31086E-02
  rms(prec ) = 0.31575E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9642
  0.9642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.81917333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13398551
  PAW double counting   =      1777.89413816    -1782.16768026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.62414014
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92744777 eV

  energy without entropy =      -40.92744777  energy(sigma->0) =      -40.92744777


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




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


    POTLOK:  cpu time    0.0650: real time    0.0654
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3197: real time    0.3209
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0451
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4351: real time    0.4368

 eigenvalue-minimisations  :   564
 total energy-change (2. order) : 0.8331202E-05  (-0.1768178E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6964088 magnetization 

 Broyden mixing:
  rms(total) = 0.19375E-02    rms(broyden)= 0.19375E-02
  rms(prec ) = 0.19626E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6515
  1.0666  2.2364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.80231836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13291163
  PAW double counting   =      1779.32078767    -1783.59534351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.63889915
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92743944 eV

  energy without entropy =      -40.92743944  energy(sigma->0) =      -40.92743944


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




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


    POTLOK:  cpu time    0.0647: real time    0.0652
    SETDIJ:  cpu time    0.0041: real time    0.0041
     EDDAV:  cpu time    0.2984: real time    0.2997
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0449: real time    0.0452
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4158: real time    0.4178

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.3836914E-05  (-0.1145144E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6964100 magnetization 

 Broyden mixing:
  rms(total) = 0.26502E-03    rms(broyden)= 0.26502E-03
  rms(prec ) = 0.27367E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5168
  2.2315  1.0372  1.2817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.76806101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13129946
  PAW double counting   =      1781.51597490    -1785.79192311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.67014811
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92743560 eV

  energy without entropy =      -40.92743560  energy(sigma->0) =      -40.92743560


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




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


    POTLOK:  cpu time    0.0642: real time    0.0647
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.3078: real time    0.3089
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0453
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4224: real time    0.4242

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.7488961E-07  (-0.1696908E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6964021 magnetization 

 Broyden mixing:
  rms(total) = 0.17147E-03    rms(broyden)= 0.17147E-03
  rms(prec ) = 0.17749E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4717
  2.3672  0.7709  1.1824  1.5664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.75837384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13122354
  PAW double counting   =      1781.64165022    -1785.91769419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.67966368
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92743567 eV

  energy without entropy =      -40.92743567  energy(sigma->0) =      -40.92743567


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




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


    POTLOK:  cpu time    0.0639: real time    0.0644
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3269: real time    0.3286
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4416: real time    0.4439

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.1227399E-06  (-0.8221143E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6964036 magnetization 

 Broyden mixing:
  rms(total) = 0.76279E-04    rms(broyden)= 0.76279E-04
  rms(prec ) = 0.83032E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5606
  2.4032  1.7150  1.7150  0.8653  1.1048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.75082737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13118072
  PAW double counting   =      1781.72667453    -1786.00277711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.68710885
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92743580 eV

  energy without entropy =      -40.92743580  energy(sigma->0) =      -40.92743580


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




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


    POTLOK:  cpu time    0.0640: real time    0.0644
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2527: real time    0.2543
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0552
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3672: real time    0.3792

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.3479595E-06  (-0.3168468E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6963996 magnetization 

 Broyden mixing:
  rms(total) = 0.30663E-04    rms(broyden)= 0.30662E-04
  rms(prec ) = 0.39043E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4882
  2.5872  1.8215  1.6479  1.0437  1.0437  0.7852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.74373468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13118860
  PAW double counting   =      1781.74252633    -1786.01863436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.69420431
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92743615 eV

  energy without entropy =      -40.92743615  energy(sigma->0) =      -40.92743615


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




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


    POTLOK:  cpu time    0.0644: real time    0.0648
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2541: real time    0.2550
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0454: real time    0.0455
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3690: real time    0.3705

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2569072E-06  (-0.1242180E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6964022 magnetization 

 Broyden mixing:
  rms(total) = 0.14728E-04    rms(broyden)= 0.14728E-04
  rms(prec ) = 0.24032E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5277
  2.4782  2.4782  1.4143  1.4143  1.0369  1.0369  0.8351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.73850729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13115574
  PAW double counting   =      1781.75512914    -1786.03123730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.69939898
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92743640 eV

  energy without entropy =      -40.92743640  energy(sigma->0) =      -40.92743640


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




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


    POTLOK:  cpu time    0.0643: real time    0.0648
    SETDIJ:  cpu time    0.0022: real time    0.0023
     EDDAV:  cpu time    0.2400: real time    0.2407
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0458
    MIXING:  cpu time    0.0036: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3557: real time    0.3575

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.4732847E-06  (-0.2666185E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6964039 magnetization 

 Broyden mixing:
  rms(total) = 0.14089E-04    rms(broyden)= 0.14089E-04
  rms(prec ) = 0.19019E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7028
  3.8687  2.5306  1.7203  1.5405  1.0679  1.0679  0.8467  0.9798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.73104953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13112284
  PAW double counting   =      1781.74825607    -1786.02435807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.70683046
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92743688 eV

  energy without entropy =      -40.92743688  energy(sigma->0) =      -40.92743688


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




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


    POTLOK:  cpu time    0.0643: real time    0.0648
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2443: real time    0.2449
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3584: real time    0.3597

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.4556748E-06  (-0.3167275E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6964038 magnetization 

 Broyden mixing:
  rms(total) = 0.99757E-05    rms(broyden)= 0.99756E-05
  rms(prec ) = 0.11848E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7901
  4.5708  2.5601  1.8212  1.8212  1.1356  1.1356  0.8223  1.2199  1.0242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.72313432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13109098
  PAW double counting   =      1781.75443191    -1786.03053724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.71471094
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92743733 eV

  energy without entropy =      -40.92743733  energy(sigma->0) =      -40.92743733


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




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


    POTLOK:  cpu time    0.0637: real time    0.0641
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2450: real time    0.2457
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3594: real time    0.3607

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2807044E-06  (-0.1813481E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6964032 magnetization 

 Broyden mixing:
  rms(total) = 0.38945E-05    rms(broyden)= 0.38944E-05
  rms(prec ) = 0.50673E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0631
  7.0024  2.7998  2.4200  1.8491  1.1626  1.1626  1.3516  0.8251  0.9942  1.0632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.71915435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13108211
  PAW double counting   =      1781.75661184    -1786.03271999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.71867950
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92743761 eV

  energy without entropy =      -40.92743761  energy(sigma->0) =      -40.92743761


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




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


    POTLOK:  cpu time    0.0641: real time    0.0646
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2497: real time    0.2505
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3647: real time    0.3661

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1381718E-06  (-0.7828237E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6964036 magnetization 

 Broyden mixing:
  rms(total) = 0.23562E-05    rms(broyden)= 0.23562E-05
  rms(prec ) = 0.28911E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0422
  7.1819  2.9707  2.4989  1.7461  1.7461  1.1882  1.1882  0.8270  1.0938  1.0938
  0.9289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.71694349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13107353
  PAW double counting   =      1781.75748632    -1786.03359624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.72088015
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92743775 eV

  energy without entropy =      -40.92743775  energy(sigma->0) =      -40.92743775


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




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


    POTLOK:  cpu time    0.0648: real time    0.0652
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2540: real time    0.2547
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3695: real time    0.3707

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4497997E-07  (-0.1389510E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6964037 magnetization 

 Broyden mixing:
  rms(total) = 0.14378E-05    rms(broyden)= 0.14378E-05
  rms(prec ) = 0.18030E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2271
  8.3715  3.8142  2.6763  2.4872  1.8294  1.1851  1.1851  1.3530  1.0390  1.0390
  0.8246  0.9211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.71648163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13107259
  PAW double counting   =      1781.75686697    -1786.03297748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.72134053
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92743779 eV

  energy without entropy =      -40.92743779  energy(sigma->0) =      -40.92743779


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




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


    POTLOK:  cpu time    0.0655: real time    0.0659
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2442: real time    0.2448
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3602: real time    0.3614

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.4065760E-07  (-0.2490833E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6964037 magnetization 

 Broyden mixing:
  rms(total) = 0.87569E-06    rms(broyden)= 0.87569E-06
  rms(prec ) = 0.99007E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2052
  8.3255  4.5103  2.6500  2.4150  1.7437  1.7437  1.1950  1.1950  1.1276  0.8261
  1.0188  0.9585  0.9585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.71593904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13107319
  PAW double counting   =      1781.75601023    -1786.03212052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.72188398
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92743784 eV

  energy without entropy =      -40.92743784  energy(sigma->0) =      -40.92743784


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




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


    POTLOK:  cpu time    0.0650: real time    0.0654
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2493: real time    0.2502
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3156: real time    0.3170

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.4164121E-08  (-0.1342346E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6964037 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26033246
  Ewald energy   TEWEN  =      7410.01847354
  -Hartree energ DENC   =     -8118.71586959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13107328
  PAW double counting   =      1781.75655771    -1786.03266784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.72195367
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92743784 eV

  energy without entropy =      -40.92743784  energy(sigma->0) =      -40.92743784


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




 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 -60.2106       2 -60.2106       3 -41.0013       4 -41.0013       5 -73.0022
       6 -73.0022
 
 
 
 E-fermi :  -3.7939     XC(G=0):  -1.8210     alpha+bet : -1.5096


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2241      2.00000
      2     -20.9473      2.00000
      3     -18.1405      2.00000
      4     -13.7087      2.00000
      5     -11.3221      2.00000
      6     -10.0840      2.00000
      7      -8.9172      2.00000
      8      -6.8704      2.00000
      9      -4.7567      2.00000
     10      -3.9164      2.00000
     11       0.3446      0.00000
     12       0.5260      0.00000
     13       1.2757      0.00000
     14       1.5027      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9185      2.00000
      2     -20.7102      2.00000
      3     -17.9089      2.00000
      4     -13.4042      2.00000
      5     -11.4749      2.00000
      6     -11.1548      2.00000
      7      -9.1070      2.00000
      8      -8.0732      2.00000
      9      -4.7737      2.00000
     10      -3.8438      2.00000
     11       0.7078      0.00000
     12       0.8058      0.00000
     13       1.6879      0.00000
     14       1.9173      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0116      2.00000
      2     -20.1052      2.00000
      3     -17.3608      2.00000
      4     -13.9289      2.00000
      5     -12.5051      2.00000
      6     -11.2917      2.00000
      7     -10.2432      2.00000
      8      -9.5724      2.00000
      9      -4.9203      2.00000
     10      -3.9289      2.00000
     11       1.2198      0.00000
     12       1.7387      0.00000
     13       1.7667      0.00000
     14       2.9283      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5447      2.00000
      2     -20.0110      2.00000
      3     -17.0426      2.00000
      4     -14.6492      2.00000
      5     -13.5367      2.00000
      6     -11.6474      2.00000
      7     -11.1963      2.00000
      8      -9.4839      2.00000
      9      -5.3002      2.00000
     10      -4.4875      2.00000
     11       1.3238      0.00000
     12       3.1766      0.00000
     13       3.3050      0.00000
     14       5.0027      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6561      2.00000
      2     -21.6561      2.00000
      3     -15.7354      2.00000
      4     -15.7354      2.00000
      5     -13.3566      2.00000
      6     -13.3566      2.00000
      7      -9.8922      2.00000
      8      -9.8922      2.00000
      9      -5.2420      2.00000
     10      -5.2420      2.00000
     11       2.6951      0.00000
     12       2.6951      0.00000
     13       5.0297      0.00000
     14       5.0297      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.7996      2.00000
      2     -22.6035      2.00000
      3     -16.3032      2.00000
      4     -12.8907      2.00000
      5     -12.3109      2.00000
      6      -9.7278      2.00000
      7      -8.8528      2.00000
      8      -7.5140      2.00000
      9      -5.3251      2.00000
     10      -4.4596      2.00000
     11       0.7703      0.00000
     12       0.9643      0.00000
     13       1.8516      0.00000
     14       2.0644      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4965      2.00000
      2     -22.3308      2.00000
      3     -16.1403      2.00000
      4     -12.6274      2.00000
      5     -12.1832      2.00000
      6     -11.0574      2.00000
      7      -9.1637      2.00000
      8      -8.5519      2.00000
      9      -5.1775      2.00000
     10      -4.3879      2.00000
     11       1.1493      0.00000
     12       1.2378      0.00000
     13       2.2637      0.00000
     14       2.4890      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.5990      2.00000
      2     -21.5590      2.00000
      3     -16.0691      2.00000
      4     -13.2904      2.00000
      5     -12.6272      2.00000
      6     -11.7150      2.00000
      7     -10.6122      2.00000
      8      -9.1568      2.00000
      9      -5.0490      2.00000
     10      -4.4524      2.00000
     11       1.4707      0.00000
     12       2.2017      0.00000
     13       2.7525      0.00000
     14       3.5219      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1597      2.00000
      2     -20.6605      2.00000
      3     -17.3432      2.00000
      4     -14.9131      2.00000
      5     -13.2720      2.00000
      6     -10.9410      2.00000
      7     -10.5705      2.00000
      8      -9.4801      2.00000
      9      -5.3326      2.00000
     10      -4.9646      2.00000
     11       1.6841      0.00000
     12       3.6266      0.00000
     13       3.6898      0.00000
     14       5.0484      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4027      2.00000
      2     -21.4027      2.00000
      3     -17.0361      2.00000
      4     -17.0361      2.00000
      5     -12.0730      2.00000
      6     -12.0730      2.00000
      7      -9.5972      2.00000
      8      -9.5972      2.00000
      9      -5.5391      2.00000
     10      -5.5391      2.00000
     11       3.0038      0.00000
     12       3.0038      0.00000
     13       4.8344      0.00000
     14       4.8344      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5511      2.00000
      2     -24.5511      2.00000
      3     -14.1274      2.00000
      4     -14.1274      2.00000
      5     -10.5245      2.00000
      6     -10.5245      2.00000
      7      -8.7502      2.00000
      8      -8.7502      2.00000
      9      -5.4557      2.00000
     10      -5.4557      2.00000
     11       2.1037      0.00000
     12       2.1037      0.00000
     13       2.6868      0.00000
     14       2.6868      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2570      2.00000
      2     -24.2570      2.00000
      3     -14.0032      2.00000
      4     -14.0032      2.00000
      5     -10.6604      2.00000
      6     -10.6604      2.00000
      7      -9.7491      2.00000
      8      -9.7491      2.00000
      9      -5.3352      2.00000
     10      -5.3352      2.00000
     11       2.4515      0.00000
     12       2.4515      0.00000
     13       3.0272      0.00000
     14       3.0272      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3945      2.00000
      2     -23.3945      2.00000
      3     -14.4012      2.00000
      4     -14.4012      2.00000
      5     -11.9779      2.00000
      6     -11.9779      2.00000
      7      -9.7613      2.00000
      8      -9.7613      2.00000
      9      -5.2285      2.00000
     10      -5.2285      2.00000
     11       2.6816      0.00000
     12       2.6816      0.00000
     13       3.8014      0.00000
     14       3.8014      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0738      2.00000
      2     -22.0738      2.00000
      3     -16.5522      2.00000
      4     -16.5522      2.00000
      5     -11.6443      2.00000
      6     -11.6443      2.00000
      7      -9.4398      2.00000
      8      -9.4398      2.00000
      9      -5.4232      2.00000
     10      -5.4232      2.00000
     11       2.5020      0.00000
     12       2.5020      0.00000
     13       4.3347      0.00000
     14       4.3347      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0653      2.00000
      2     -21.0653      2.00000
      3     -17.9910      2.00000
      4     -17.9910      2.00000
      5     -11.2005      2.00000
      6     -11.2005      2.00000
      7      -9.3756      2.00000
      8      -9.3756      2.00000
      9      -5.6169      2.00000
     10      -5.6169      2.00000
     11       2.4411      0.00000
     12       2.4411      0.00000
     13       4.6528      0.00000
     14       4.6528      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.327  13.737  -0.006  -0.002   0.000   0.017   0.005  -0.000
 13.737  18.270  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.722  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.739
  0.017   0.023   8.722  -0.005  -0.000 -19.224   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.256  -0.000
 -0.000  -0.000  -0.000   0.000   8.739   0.000  -0.000 -19.258
 total augmentation occupancy for first ion, spin component:           1
  7.356  -3.264  -0.111   0.012   0.000  -0.040  -0.005   0.000
 -3.264   1.548   0.156   0.022   0.000   0.030   0.005   0.000
 -0.111   0.156   1.621   0.032   0.000   0.129  -0.004   0.000
  0.012   0.022   0.032   1.461   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.511   0.000   0.000   0.140
 -0.040   0.030   0.129  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0450: real time    0.0454
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0142: real time    0.0142
    STRESS:  cpu time    0.1443: real time    0.1448
    FORCOR:  cpu time    0.0709: real time    0.0711
    FORHAR:  cpu time    0.0206: real time    0.0207
    MIXING:  cpu time    0.0039: real time    0.0039
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42305

 E6    (eV) :    -0.3063
 E8    (eV) :    -0.1167
 % E8        : 27.59
    FORVDW:  cpu time    0.0176: real time    0.0177

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.26033     6.26033     6.26033
  Ewald    8059.09398 -8674.46967  8025.39384    -0.00000     0.00000    -0.00000
  Hartree  8055.05610 -7982.95286  8046.61240    -0.00000     0.00000     0.00000
  E(xc)     -79.67919   -80.57703   -79.68480    -0.00000     0.00000     0.00000
  Local  -16333.77344 16402.25359-16297.93394     0.00000    -0.00000     0.00000
  n-local   -36.22486   -43.89049   -36.67747    -0.00000     0.00000     0.21255
  augment     1.21269     2.42740     1.37492     0.00000    -0.00000     0.00000
  Kinetic   328.53833   370.95268   335.06239     0.00000    -0.00000    -1.48634
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42782    -0.06812    -0.43192     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.05613    -0.06416    -0.02424     0.00000     0.00000     0.00000
  in kB       0.31611    -0.36138    -0.13654     0.00000     0.00000     0.00000
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.47
      direct lattice vectors                 reciprocal lattice vectors
     2.369633259  0.000000000  0.000000000     0.422006231  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.001614815     0.000000000  0.000000000  0.249899115

  length of vectors
     2.369633259 30.000000000  4.001614815     0.422006231  0.033333333  0.249899115


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.311E-08 -.216E+03 -.718E+01   -.674E-07 0.221E+03 0.895E+01   -.160E-17 -.576E+01 -.179E+01   0.172E-14 0.109E-05 0.125E-05
   0.524E-07 0.216E+03 -.718E+01   0.674E-07 -.221E+03 0.895E+01   0.155E-17 0.576E+01 -.179E+01   -.471E-15 -.109E-05 0.125E-05
   0.663E-10 -.172E+03 -.103E+02   -.145E-08 0.177E+03 0.116E+02   0.793E-20 -.543E+01 -.132E+01   0.350E-15 -.566E-07 0.835E-07
   0.224E-07 0.172E+03 -.103E+02   0.145E-08 -.177E+03 0.116E+02   0.241E-19 0.543E+01 -.132E+01   -.145E-15 0.566E-07 0.835E-07
   0.170E-08 -.218E+03 0.129E+02   -.711E-07 0.242E+03 -.205E+02   -.171E-17 -.236E+02 0.768E+01   0.144E-14 0.258E-05 -.243E-05
   0.165E-06 0.218E+03 0.129E+02   0.711E-07 -.242E+03 -.205E+02   -.158E-17 0.236E+02 0.768E+01   -.364E-14 -.258E-05 -.243E-05
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.511E-05 -.914E+01   -.425E-14 0.000E+00 -.711E-14   -.330E-17 0.355E-14 0.914E+01   -.743E-15 -.639E-12 -.219E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38710      2.33644        -0.000000     -0.033035     -0.019603
      1.18482     29.61290      0.33564         0.000000      0.033035     -0.019603
      0.00000      1.47072      2.59348         0.000000      0.011361     -0.011311
      1.18482     28.52928      0.59267        -0.000000     -0.011361     -0.011311
      0.00000      0.27734      0.86002         0.000000     -0.027158      0.030914
      1.18482     29.72266      2.86082         0.000000      0.027158      0.030914
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000272


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35048752 eV

  energy  without entropy=      -41.35048752  energy(sigma->0) =      -41.35048752
  enthalpy is  TOTEN    =       -41.35030997 eV   P V=        0.00017755

 d Force = 0.4317612E-03[ 0.223E-03, 0.640E-03]  d Energy = 0.4912866E-03-0.595E-04
 d Force =-0.1215892E+01[-0.122E+01,-0.122E+01]  d Ewald  =-0.8303076E+01 0.709E+01


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


    POTLOK:  cpu time    0.0667: real time    0.0669


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000491  1 .order   -0.000492   -0.000761   -0.000223
  (g-gl).g = 0.690E-03      g.g   = 0.580E-03  gl.gl    = 0.633E-02
 g(Force)  = 0.524E-03   g(Stress)= 0.565E-04 ortho     =-0.110E-03
 gamma     =   0.10904
 trial     =   1.33968
 opt step  =   1.89380  (harmonic =   1.89380) maximal distance =0.00202721
 next E    =   -41.350357   (d E  =  -0.00054)


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


    WAVPRE:  cpu time    0.0286: real time    0.0293
    FEWALD:  cpu time    0.0006: real time    0.0006
    GENKIN:  cpu time    0.0213: real time    0.0214
    ORTHCH:  cpu time    0.0092: real time    0.0092
     LOOP+:  cpu time    6.1958: real time    6.2344


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


    POTLOK:  cpu time    0.0652: real time    0.0658
    SETDIJ:  cpu time    0.0043: real time    0.0043
     EDDAV:  cpu time    0.2645: real time    0.2652
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3825: real time    0.3841

 eigenvalue-minimisations  :   450
 total energy-change (2. order) : 0.1334922E-03  (-0.5168841E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6968229 magnetization 

 Broyden mixing:
  rms(total) = 0.16407E-02    rms(broyden)= 0.16400E-02
  rms(prec ) = 0.16717E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26261872
  Ewald energy   TEWEN  =      7413.45573383
  -Hartree energ DENC   =     -8122.09788142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14321002
  PAW double counting   =      1781.75705939    -1786.03316928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79149189
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92730434 eV

  energy without entropy =      -40.92730434  energy(sigma->0) =      -40.92730434


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




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


    POTLOK:  cpu time    0.0657: real time    0.0663
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3092: real time    0.3102
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0451
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4244: real time    0.4261

 eigenvalue-minimisations  :   510
 total energy-change (2. order) :-0.5314753E-05  (-0.8825385E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969864 magnetization 

 Broyden mixing:
  rms(total) = 0.12862E-02    rms(broyden)= 0.12861E-02
  rms(prec ) = 0.13062E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9643
  0.9643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26261872
  Ewald energy   TEWEN  =      7413.45573383
  -Hartree energ DENC   =     -8122.07991675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14209981
  PAW double counting   =      1782.17659805    -1786.45310086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.80795874
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92730966 eV

  energy without entropy =      -40.92730966  energy(sigma->0) =      -40.92730966


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




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


    POTLOK:  cpu time    0.0659: real time    0.0663
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.3195: real time    0.3205
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4352: real time    0.4368

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.1383118E-05  (-0.3102019E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969866 magnetization 

 Broyden mixing:
  rms(total) = 0.80278E-03    rms(broyden)= 0.80278E-03
  rms(prec ) = 0.81313E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6523
  1.0760  2.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26261872
  Ewald energy   TEWEN  =      7413.45573383
  -Hartree energ DENC   =     -8122.07267327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14164387
  PAW double counting   =      1782.77214913    -1787.04906844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.81432838
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92730827 eV

  energy without entropy =      -40.92730827  energy(sigma->0) =      -40.92730827


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




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


    POTLOK:  cpu time    0.0655: real time    0.0660
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.3009: real time    0.3025
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0464: real time    0.0465
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4184: real time    0.4206

 eigenvalue-minimisations  :   492
 total energy-change (2. order) : 0.6254274E-06  (-0.1925901E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969869 magnetization 

 Broyden mixing:
  rms(total) = 0.10805E-03    rms(broyden)= 0.10805E-03
  rms(prec ) = 0.11166E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5143
  2.2376  1.0336  1.2719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26261872
  Ewald energy   TEWEN  =      7413.45573383
  -Hartree energ DENC   =     -8122.05865236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14098724
  PAW double counting   =      1783.68493861    -1787.96243148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82711848
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92730765 eV

  energy without entropy =      -40.92730765  energy(sigma->0) =      -40.92730765


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




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


    POTLOK:  cpu time    0.0651: real time    0.0656
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.2997: real time    0.3005
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0471: real time    0.0472
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4181: real time    0.4196

 eigenvalue-minimisations  :   540
 total energy-change (2. order) : 0.2712204E-07  (-0.2900075E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969835 magnetization 

 Broyden mixing:
  rms(total) = 0.70744E-04    rms(broyden)= 0.70743E-04
  rms(prec ) = 0.73293E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4902
  2.3773  0.7729  1.1842  1.6265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26261872
  Ewald energy   TEWEN  =      7413.45573383
  -Hartree energ DENC   =     -8122.05455886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14095175
  PAW double counting   =      1783.73979650    -1788.01732947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83113637
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92730762 eV

  energy without entropy =      -40.92730762  energy(sigma->0) =      -40.92730762


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




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


    POTLOK:  cpu time    0.0648: real time    0.0652
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2598: real time    0.2608
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3264: real time    0.3278

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.1356511E-08  (-0.1375205E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969835 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26261872
  Ewald energy   TEWEN  =      7413.45573383
  -Hartree energ DENC   =     -8122.05118779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14093268
  PAW double counting   =      1783.77579701    -1788.05335419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83446416
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92730762 eV

  energy without entropy =      -40.92730762  energy(sigma->0) =      -40.92730762


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




 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 -60.2134       2 -60.2134       3 -40.9938       4 -40.9938       5 -73.0056
       6 -73.0056
 
 
 
 E-fermi :  -3.7901     XC(G=0):  -1.8282     alpha+bet : -1.5102


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2360      2.00000
      2     -20.9548      2.00000
      3     -18.1506      2.00000
      4     -13.7136      2.00000
      5     -11.3160      2.00000
      6     -10.0972      2.00000
      7      -8.9232      2.00000
      8      -6.8787      2.00000
      9      -4.7598      2.00000
     10      -3.9120      2.00000
     11       0.3503      0.00000
     12       0.5307      0.00000
     13       1.2610      0.00000
     14       1.4640      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9303      2.00000
      2     -20.7178      2.00000
      3     -17.9188      2.00000
      4     -13.4089      2.00000
      5     -11.4877      2.00000
      6     -11.1487      2.00000
      7      -9.1139      2.00000
      8      -8.0813      2.00000
      9      -4.7767      2.00000
     10      -3.8390      2.00000
     11       0.7130      0.00000
     12       0.8091      0.00000
     13       1.6728      0.00000
     14       1.8789      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0234      2.00000
      2     -20.1134      2.00000
      3     -17.3697      2.00000
      4     -13.9416      2.00000
      5     -12.5094      2.00000
      6     -11.2912      2.00000
      7     -10.2498      2.00000
      8      -9.5769      2.00000
      9      -4.9234      2.00000
     10      -3.9238      2.00000
     11       1.2239      0.00000
     12       1.7418      0.00000
     13       1.7667      0.00000
     14       2.9130      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5563      2.00000
      2     -20.0212      2.00000
      3     -17.0494      2.00000
      4     -14.6619      2.00000
      5     -13.5425      2.00000
      6     -11.6569      2.00000
      7     -11.1990      2.00000
      8      -9.4815      2.00000
      9      -5.3028      2.00000
     10      -4.4834      2.00000
     11       1.3291      0.00000
     12       3.1740      0.00000
     13       3.3057      0.00000
     14       4.9878      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6674      2.00000
      2     -21.6674      2.00000
      3     -15.7416      2.00000
      4     -15.7416      2.00000
      5     -13.3680      2.00000
      6     -13.3680      2.00000
      7      -9.8920      2.00000
      8      -9.8920      2.00000
      9      -5.2412      2.00000
     10      -5.2412      2.00000
     11       2.7014      0.00000
     12       2.7014      0.00000
     13       5.0252      0.00000
     14       5.0252      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.8113      2.00000
      2     -22.6132      2.00000
      3     -16.3094      2.00000
      4     -12.8968      2.00000
      5     -12.3085      2.00000
      6      -9.7406      2.00000
      7      -8.8571      2.00000
      8      -7.5235      2.00000
      9      -5.3280      2.00000
     10      -4.4553      2.00000
     11       0.7746      0.00000
     12       0.9687      0.00000
     13       1.8368      0.00000
     14       2.0303      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.5081      2.00000
      2     -22.3405      2.00000
      3     -16.1465      2.00000
      4     -12.6333      2.00000
      5     -12.1812      2.00000
      6     -11.0696      2.00000
      7      -9.1703      2.00000
      8      -8.5589      2.00000
      9      -5.1804      2.00000
     10      -4.3835      2.00000
     11       1.1532      0.00000
     12       1.2413      0.00000
     13       2.2489      0.00000
     14       2.4528      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6106      2.00000
      2     -21.5688      2.00000
      3     -16.0763      2.00000
      4     -13.3012      2.00000
      5     -12.6314      2.00000
      6     -11.7204      2.00000
      7     -10.6158      2.00000
      8      -9.1613      2.00000
      9      -5.0520      2.00000
     10      -4.4482      2.00000
     11       1.4740      0.00000
     12       2.2041      0.00000
     13       2.7568      0.00000
     14       3.5072      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1711      2.00000
      2     -20.6706      2.00000
      3     -17.3527      2.00000
      4     -14.9214      2.00000
      5     -13.2805      2.00000
      6     -10.9466      2.00000
      7     -10.5738      2.00000
      8      -9.4797      2.00000
      9      -5.3358      2.00000
     10      -4.9620      2.00000
     11       1.6893      0.00000
     12       3.6276      0.00000
     13       3.6904      0.00000
     14       5.0584      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4139      2.00000
      2     -21.4139      2.00000
      3     -17.0450      2.00000
      4     -17.0450      2.00000
      5     -12.0809      2.00000
      6     -12.0809      2.00000
      7      -9.5971      2.00000
      8      -9.5971      2.00000
      9      -5.5401      2.00000
     10      -5.5401      2.00000
     11       3.0104      0.00000
     12       3.0104      0.00000
     13       4.8367      0.00000
     14       4.8367      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5622      2.00000
      2     -24.5622      2.00000
      3     -14.1289      2.00000
      4     -14.1289      2.00000
      5     -10.5315      2.00000
      6     -10.5315      2.00000
      7      -8.7617      2.00000
      8      -8.7617      2.00000
      9      -5.4536      2.00000
     10      -5.4536      2.00000
     11       2.1058      0.00000
     12       2.1058      0.00000
     13       2.6918      0.00000
     14       2.6918      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2681      2.00000
      2     -24.2681      2.00000
      3     -14.0049      2.00000
      4     -14.0049      2.00000
      5     -10.6686      2.00000
      6     -10.6686      2.00000
      7      -9.7584      2.00000
      8      -9.7584      2.00000
      9      -5.3333      2.00000
     10      -5.3333      2.00000
     11       2.4535      0.00000
     12       2.4535      0.00000
     13       3.0324      0.00000
     14       3.0324      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.4055      2.00000
      2     -23.4055      2.00000
      3     -14.4073      2.00000
      4     -14.4073      2.00000
      5     -11.9845      2.00000
      6     -11.9845      2.00000
      7      -9.7670      2.00000
      8      -9.7670      2.00000
      9      -5.2275      2.00000
     10      -5.2275      2.00000
     11       2.6844      0.00000
     12       2.6844      0.00000
     13       3.8053      0.00000
     14       3.8053      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0847      2.00000
      2     -22.0847      2.00000
      3     -16.5618      2.00000
      4     -16.5618      2.00000
      5     -11.6488      2.00000
      6     -11.6488      2.00000
      7      -9.4425      2.00000
      8      -9.4425      2.00000
      9      -5.4246      2.00000
     10      -5.4246      2.00000
     11       2.5082      0.00000
     12       2.5082      0.00000
     13       4.3375      0.00000
     14       4.3375      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0761      2.00000
      2     -21.0761      2.00000
      3     -18.0011      2.00000
      4     -18.0011      2.00000
      5     -11.2062      2.00000
      6     -11.2062      2.00000
      7      -9.3753      2.00000
      8      -9.3753      2.00000
      9      -5.6203      2.00000
     10      -5.6203      2.00000
     11       2.4484      0.00000
     12       2.4484      0.00000
     13       4.6561      0.00000
     14       4.6561      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.722  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.739
  0.018   0.023   8.722  -0.005  -0.000 -19.224   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.257  -0.000
 -0.000  -0.000  -0.000   0.000   8.739   0.000  -0.000 -19.259
 total augmentation occupancy for first ion, spin component:           1
  7.364  -3.268  -0.113   0.011   0.000  -0.040  -0.005   0.000
 -3.268   1.551   0.157   0.022   0.000   0.030   0.005   0.000
 -0.113   0.157   1.621   0.031   0.000   0.129  -0.004   0.000
  0.011   0.022   0.031   1.462   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.512   0.000   0.000   0.140
 -0.040   0.030   0.129  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0449: real time    0.0450
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0142: real time    0.0143
    STRESS:  cpu time    0.1446: real time    0.1449
    FORCOR:  cpu time    0.0707: real time    0.0709
    FORHAR:  cpu time    0.0208: real time    0.0210
    MIXING:  cpu time    0.0038: real time    0.0039
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42323

 E6    (eV) :    -0.3064
 E8    (eV) :    -0.1168
 % E8        : 27.59
    FORVDW:  cpu time    0.0179: real time    0.0182

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.26262     6.26262     6.26262
  Ewald    8062.79886 -8678.60186  8029.25839    -0.00000     0.00000     0.00000
  Hartree  8058.40721 -7986.36585  8049.99336    -0.00000     0.00000     0.00000
  E(xc)     -79.68774   -80.58782   -79.69332    -0.00000     0.00000     0.00000
  Local  -16340.78421 16409.69472-16305.10765     0.00000    -0.00000     0.00000
  n-local   -36.24861   -43.92195   -36.70357    -0.00000     0.00000     0.21223
  augment     1.21228     2.42993     1.37431     0.00000    -0.00000     0.00000
  Kinetic   328.55935   371.09697   335.09083     0.00000    -0.00000    -1.48716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42802    -0.06809    -0.43214     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.09176    -0.06132     0.04283     0.00000     0.00000     0.00000
  in kB       0.51697    -0.34552     0.24131     0.00000     0.00000     0.00000
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.37
      direct lattice vectors                 reciprocal lattice vectors
     2.369364106  0.000000000  0.000000000     0.422054169  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.000608373     0.000000000  0.000000000  0.249961982

  length of vectors
     2.369364106 30.000000000  4.000608373     0.422054169  0.033333333  0.249961982


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.311E-08 -.216E+03 -.722E+01   -.675E-07 0.221E+03 0.899E+01   0.272E-17 -.574E+01 -.178E+01   0.463E-13 -.241E-03 -.390E-04
   0.523E-07 0.216E+03 -.722E+01   0.675E-07 -.221E+03 0.899E+01   0.357E-17 0.574E+01 -.178E+01   0.209E-13 0.241E-03 -.390E-04
   0.664E-10 -.172E+03 -.103E+02   -.145E-08 0.177E+03 0.116E+02   -.479E-19 -.542E+01 -.132E+01   0.134E-13 -.207E-03 0.372E-05
   0.224E-07 0.172E+03 -.103E+02   0.145E-08 -.177E+03 0.116E+02   -.314E-19 0.542E+01 -.132E+01   0.266E-13 0.207E-03 0.372E-05
   0.170E-08 -.218E+03 0.129E+02   -.712E-07 0.241E+03 -.206E+02   0.888E-18 -.236E+02 0.766E+01   0.105E-12 -.353E-03 0.150E-03
   0.165E-06 0.218E+03 0.129E+02   0.712E-07 -.241E+03 -.206E+02   -.625E-18 0.236E+02 0.766E+01   -.106E-12 0.353E-03 0.150E-03
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.511E-05 -.913E+01   -.275E-15 0.000E+00 -.355E-14   0.648E-17 0.000E+00 0.912E+01   0.106E-12 -.249E-10 0.229E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38651      2.33565        -0.000000      0.006105     -0.008204
      1.18468     29.61349      0.33534        -0.000000     -0.006105     -0.008204
      0.00000      1.47075      2.59277         0.000000     -0.000777     -0.014684
      1.18468     28.52925      0.59246         0.000000      0.000777     -0.014684
     -0.00000      0.27686      0.86007         0.000000     -0.011358      0.022888
      1.18468     29.72314      2.86037         0.000000      0.011358      0.022888
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000241


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35053278 eV

  energy  without entropy=      -41.35053278  energy(sigma->0) =      -41.35053278
  enthalpy is  TOTEN    =       -41.35035529 eV   P V=        0.00017749

 d Force = 0.5674192E-04[ 0.212E-04, 0.923E-04]  d Energy = 0.4532400E-04 0.114E-04
 d Force =-0.5024126E+00[-0.502E+00,-0.503E+00]  d Ewald  =-0.3437260E+01 0.293E+01


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


    POTLOK:  cpu time    0.0662: real time    0.0664


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




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


    WAVPRE:  cpu time    0.0282: real time    0.0291
    FEWALD:  cpu time    0.0008: real time    0.0008
    GENKIN:  cpu time    0.0213: real time    0.0214
    ORTHCH:  cpu time    0.0092: real time    0.0092
     LOOP+:  cpu time    2.8647: real time    2.8780


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


    POTLOK:  cpu time    0.0643: real time    0.0652
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.2601: real time    0.2621
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0454
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3761: real time    0.3792

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1599725E-03  (-0.1819775E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970507 magnetization 

 Broyden mixing:
  rms(total) = 0.16056E-02    rms(broyden)= 0.16054E-02
  rms(prec ) = 0.16382E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26089745
  Ewald energy   TEWEN  =      7411.35746431
  -Hartree energ DENC   =     -8119.92496185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13549094
  PAW double counting   =      1783.78241396    -1788.05997362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85541506
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92746759 eV

  energy without entropy =      -40.92746759  energy(sigma->0) =      -40.92746759


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




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


    POTLOK:  cpu time    0.0645: real time    0.0650
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3085: real time    0.3107
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0447: real time    0.0450
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4232: real time    0.4262

 eigenvalue-minimisations  :   516
 total energy-change (2. order) : 0.4196938E-06  (-0.3893844E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969942 magnetization 

 Broyden mixing:
  rms(total) = 0.85580E-03    rms(broyden)= 0.85579E-03
  rms(prec ) = 0.87297E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4748
  1.4748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26089745
  Ewald energy   TEWEN  =      7411.35746431
  -Hartree energ DENC   =     -8119.94530275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13707470
  PAW double counting   =      1783.63280802    -1787.91042061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83660457
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92746718 eV

  energy without entropy =      -40.92746718  energy(sigma->0) =      -40.92746718


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




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


    POTLOK:  cpu time    0.0645: real time    0.0651
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3151: real time    0.3174
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0449: real time    0.0451
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4297: real time    0.4329

 eigenvalue-minimisations  :   568
 total energy-change (2. order) : 0.1013904E-05  (-0.3042757E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969681 magnetization 

 Broyden mixing:
  rms(total) = 0.28041E-03    rms(broyden)= 0.28041E-03
  rms(prec ) = 0.28651E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4736
  1.0277  1.9195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26089745
  Ewald energy   TEWEN  =      7411.35746431
  -Hartree energ DENC   =     -8119.95546064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13805764
  PAW double counting   =      1783.42216834    -1787.69976919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82744035
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92746616 eV

  energy without entropy =      -40.92746616  energy(sigma->0) =      -40.92746616


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




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


    POTLOK:  cpu time    0.0653: real time    0.0658
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2992: real time    0.3017
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0452
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4140: real time    0.4173

 eigenvalue-minimisations  :   498
 total energy-change (2. order) : 0.1024837E-06  (-0.3763289E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969741 magnetization 

 Broyden mixing:
  rms(total) = 0.11012E-03    rms(broyden)= 0.11012E-03
  rms(prec ) = 0.11155E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4759
  2.1434  1.1421  1.1421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26089745
  Ewald energy   TEWEN  =      7411.35746431
  -Hartree energ DENC   =     -8119.95415239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13825341
  PAW double counting   =      1783.35368563    -1787.63123740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82899333
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92746606 eV

  energy without entropy =      -40.92746606  energy(sigma->0) =      -40.92746606


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




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


    POTLOK:  cpu time    0.0652: real time    0.0656
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.3188: real time    0.3204
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3855: real time    0.3875

 eigenvalue-minimisations  :   564
 total energy-change (2. order) : 0.6774599E-08  (-0.4378143E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969741 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.26089745
  Ewald energy   TEWEN  =      7411.35746431
  -Hartree energ DENC   =     -8119.95200038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13828615
  PAW double counting   =      1783.36739949    -1787.64493015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83119920
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92746605 eV

  energy without entropy =      -40.92746605  energy(sigma->0) =      -40.92746605


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




 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 -60.2145       2 -60.2145       3 -40.9946       4 -40.9946       5 -73.0060
       6 -73.0060
 
 
 
 E-fermi :  -3.7881     XC(G=0):  -1.8249     alpha+bet : -1.5097


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2333      2.00000
      2     -20.9519      2.00000
      3     -18.1530      2.00000
      4     -13.7113      2.00000
      5     -11.3153      2.00000
      6     -10.0982      2.00000
      7      -8.9271      2.00000
      8      -6.8772      2.00000
      9      -4.7598      2.00000
     10      -3.9108      2.00000
     11       0.3483      0.00000
     12       0.5272      0.00000
     13       1.2664      0.00000
     14       1.4765      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9278      2.00000
      2     -20.7151      2.00000
      3     -17.9215      2.00000
      4     -13.4068      2.00000
      5     -11.4879      2.00000
      6     -11.1483      2.00000
      7      -9.1182      2.00000
      8      -8.0794      2.00000
      9      -4.7770      2.00000
     10      -3.8379      2.00000
     11       0.7110      0.00000
     12       0.8056      0.00000
     13       1.6783      0.00000
     14       1.8912      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0213      2.00000
      2     -20.1115      2.00000
      3     -17.3727      2.00000
      4     -13.9401      2.00000
      5     -12.5078      2.00000
      6     -11.2915      2.00000
      7     -10.2505      2.00000
      8      -9.5785      2.00000
      9      -4.9237      2.00000
     10      -3.9230      2.00000
     11       1.2208      0.00000
     12       1.7397      0.00000
     13       1.7625      0.00000
     14       2.9183      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5549      2.00000
      2     -20.0214      2.00000
      3     -17.0487      2.00000
      4     -14.6619      2.00000
      5     -13.5409      2.00000
      6     -11.6604      2.00000
      7     -11.1984      2.00000
      8      -9.4821      2.00000
      9      -5.3024      2.00000
     10      -4.4827      2.00000
     11       1.3264      0.00000
     12       3.1706      0.00000
     13       3.3032      0.00000
     14       4.9920      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6671      2.00000
      2     -21.6671      2.00000
      3     -15.7394      2.00000
      4     -15.7394      2.00000
      5     -13.3705      2.00000
      6     -13.3705      2.00000
      7      -9.8925      2.00000
      8      -9.8925      2.00000
      9      -5.2403      2.00000
     10      -5.2403      2.00000
     11       2.6978      0.00000
     12       2.6978      0.00000
     13       5.0227      0.00000
     14       5.0227      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.8086      2.00000
      2     -22.6110      2.00000
      3     -16.3110      2.00000
      4     -12.8951      2.00000
      5     -12.3086      2.00000
      6      -9.7414      2.00000
      7      -8.8600      2.00000
      8      -7.5228      2.00000
      9      -5.3277      2.00000
     10      -4.4541      2.00000
     11       0.7727      0.00000
     12       0.9661      0.00000
     13       1.8425      0.00000
     14       2.0416      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.5056      2.00000
      2     -22.3384      2.00000
      3     -16.1485      2.00000
      4     -12.6318      2.00000
      5     -12.1818      2.00000
      6     -11.0696      2.00000
      7      -9.1719      2.00000
      8      -8.5591      2.00000
      9      -5.1802      2.00000
     10      -4.3824      2.00000
     11       1.1513      0.00000
     12       1.2387      0.00000
     13       2.2545      0.00000
     14       2.4647      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6085      2.00000
      2     -21.5672      2.00000
      3     -16.0788      2.00000
      4     -13.2996      2.00000
      5     -12.6331      2.00000
      6     -11.7195      2.00000
      7     -10.6137      2.00000
      8      -9.1643      2.00000
      9      -5.0520      2.00000
     10      -4.4474      2.00000
     11       1.4714      0.00000
     12       2.2021      0.00000
     13       2.7533      0.00000
     14       3.5123      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1698      2.00000
      2     -20.6703      2.00000
      3     -17.3522      2.00000
      4     -14.9211      2.00000
      5     -13.2805      2.00000
      6     -10.9471      2.00000
      7     -10.5740      2.00000
      8      -9.4818      2.00000
      9      -5.3357      2.00000
     10      -4.9614      2.00000
     11       1.6869      0.00000
     12       3.6253      0.00000
     13       3.6897      0.00000
     14       5.0601      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4137      2.00000
      2     -21.4137      2.00000
      3     -17.0435      2.00000
      4     -17.0435      2.00000
      5     -12.0820      2.00000
      6     -12.0820      2.00000
      7      -9.5985      2.00000
      8      -9.5985      2.00000
      9      -5.5393      2.00000
     10      -5.5393      2.00000
     11       3.0070      0.00000
     12       3.0070      0.00000
     13       4.8383      0.00000
     14       4.8383      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5598      2.00000
      2     -24.5598      2.00000
      3     -14.1296      2.00000
      4     -14.1296      2.00000
      5     -10.5324      2.00000
      6     -10.5324      2.00000
      7      -8.7620      2.00000
      8      -8.7620      2.00000
      9      -5.4523      2.00000
     10      -5.4523      2.00000
     11       2.1040      0.00000
     12       2.1040      0.00000
     13       2.6899      0.00000
     14       2.6899      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2658      2.00000
      2     -24.2658      2.00000
      3     -14.0062      2.00000
      4     -14.0062      2.00000
      5     -10.6693      2.00000
      6     -10.6693      2.00000
      7      -9.7583      2.00000
      8      -9.7583      2.00000
      9      -5.3321      2.00000
     10      -5.3321      2.00000
     11       2.4519      0.00000
     12       2.4519      0.00000
     13       3.0300      0.00000
     14       3.0300      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.4037      2.00000
      2     -23.4037      2.00000
      3     -14.4094      2.00000
      4     -14.4094      2.00000
      5     -11.9828      2.00000
      6     -11.9828      2.00000
      7      -9.7684      2.00000
      8      -9.7684      2.00000
      9      -5.2268      2.00000
     10      -5.2268      2.00000
     11       2.6825      0.00000
     12       2.6825      0.00000
     13       3.8037      0.00000
     14       3.8037      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0837      2.00000
      2     -22.0837      2.00000
      3     -16.5617      2.00000
      4     -16.5617      2.00000
      5     -11.6485      2.00000
      6     -11.6485      2.00000
      7      -9.4447      2.00000
      8      -9.4447      2.00000
      9      -5.4242      2.00000
     10      -5.4242      2.00000
     11       2.5069      0.00000
     12       2.5069      0.00000
     13       4.3388      0.00000
     14       4.3388      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0762      2.00000
      2     -21.0762      2.00000
      3     -17.9994      2.00000
      4     -17.9994      2.00000
      5     -11.2065      2.00000
      6     -11.2065      2.00000
      7      -9.3778      2.00000
      8      -9.3778      2.00000
      9      -5.6200      2.00000
     10      -5.6200      2.00000
     11       2.4481      0.00000
     12       2.4481      0.00000
     13       4.6570      0.00000
     14       4.6570      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.722  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.722  -0.005  -0.000 -19.225   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.257  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.259
 total augmentation occupancy for first ion, spin component:           1
  7.362  -3.267  -0.112   0.010   0.000  -0.040  -0.005   0.000
 -3.267   1.550   0.157   0.023   0.000   0.030   0.005   0.000
 -0.112   0.157   1.621   0.032   0.000   0.128  -0.004   0.000
  0.010   0.023   0.032   1.463   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.512   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0451: real time    0.0452
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0143: real time    0.0143
    STRESS:  cpu time    0.1442: real time    0.1447
    FORCOR:  cpu time    0.0709: real time    0.0710
    FORHAR:  cpu time    0.0206: real time    0.0207
    MIXING:  cpu time    0.0035: real time    0.0035
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42311

 E6    (eV) :    -0.3064
 E8    (eV) :    -0.1167
 % E8        : 27.59
    FORVDW:  cpu time    0.0178: real time    0.0180

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.26090     6.26090     6.26090
  Ewald    8060.49035 -8676.43116  8027.29795    -0.00000     0.00000     0.00000
  Hartree  8056.26757 -7984.23289  8047.90676    -0.00000     0.00000     0.00000
  E(xc)     -79.68556   -80.58581   -79.69035    -0.00000     0.00000     0.00000
  Local  -16336.35753 16405.37807-16301.02471     0.00000    -0.00000     0.00000
  n-local   -36.24455   -43.92397   -36.70409    -0.00000     0.00000     0.21240
  augment     1.21259     2.43086     1.37429     0.00000    -0.00000     0.00000
  Kinetic   328.53932   371.10999   335.05109     0.00000    -0.00000    -1.48670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42788    -0.06807    -0.43202     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.05520    -0.06209     0.03981     0.00000     0.00000     0.00000
  in kB       0.31093    -0.34971     0.22426     0.00000     0.00000     0.00000
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.45
      direct lattice vectors                 reciprocal lattice vectors
     2.369842069  0.000000000  0.000000000     0.421969047  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.000901153     0.000000000  0.000000000  0.249943691

  length of vectors
     2.369842069 30.000000000  4.000901153     0.421969047  0.033333333  0.249943691


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.311E-08 -.215E+03 -.728E+01   -.675E-07 0.221E+03 0.906E+01   -.109E-16 -.574E+01 -.177E+01   -.451E-13 -.108E-03 -.763E-04
   0.524E-07 0.215E+03 -.728E+01   0.675E-07 -.221E+03 0.906E+01   0.900E-17 0.574E+01 -.177E+01   -.107E-12 0.108E-03 -.763E-04
   0.665E-10 -.172E+03 -.103E+02   -.145E-08 0.177E+03 0.116E+02   0.120E-21 -.542E+01 -.132E+01   0.137E-13 -.191E-03 -.234E-04
   0.224E-07 0.172E+03 -.103E+02   0.145E-08 -.177E+03 0.116E+02   -.154E-19 0.542E+01 -.132E+01   0.691E-15 0.191E-03 -.234E-04
   0.170E-08 -.218E+03 0.130E+02   -.712E-07 0.241E+03 -.206E+02   -.226E-17 -.236E+02 0.766E+01   -.499E-13 -.204E-03 0.287E-03
   0.165E-06 0.218E+03 0.130E+02   0.712E-07 -.241E+03 -.206E+02   0.284E-17 0.236E+02 0.766E+01   -.259E-12 0.204E-03 0.287E-03
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.512E-05 -.914E+01   0.724E-14 0.000E+00 0.355E-14   -.136E-17 0.355E-14 0.914E+01   -.446E-12 -.314E-10 0.376E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38653      2.33568        -0.000000      0.002274      0.004235
      1.18492     29.61347      0.33523        -0.000000     -0.002274      0.004235
      0.00000      1.47074      2.59274         0.000000      0.000544     -0.014238
      1.18492     28.52926      0.59229         0.000000     -0.000544     -0.014238
      0.00000      0.27665      0.86048         0.000000     -0.014173      0.010003
      1.18492     29.72335      2.86093         0.000000      0.014173      0.010003
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000295


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35057432 eV

  energy  without entropy=      -41.35057432  energy(sigma->0) =      -41.35057432
  enthalpy is  TOTEN    =       -41.35039679 eV   P V=        0.00017754

 d Force = 0.2367673E-04[ 0.179E-04, 0.295E-04]  d Energy = 0.4149889E-04-0.178E-04
 d Force =-0.1153281E+00[-0.115E+00,-0.115E+00]  d Ewald  = 0.2098270E+01-0.221E+01


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


    POTLOK:  cpu time    0.0668: real time    0.0670


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000041  1 .order   -0.000041   -0.000051   -0.000032
  (g-gl).g = 0.232E-04      g.g   = 0.352E-04  gl.gl    = 0.580E-03
 g(Force)  = 0.188E-04   g(Stress)= 0.164E-04 ortho     = 0.932E-07
 gamma     =   0.03998
 trial     =   1.45050
 opt step  =   3.86153  (harmonic =   3.86153) maximal distance =0.00092748
 next E    =   -41.350423   (d E  =  -0.00007)


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


    WAVPRE:  cpu time    0.0287: real time    0.0295
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0214: real time    0.0214
    ORTHCH:  cpu time    0.0093: real time    0.0093
     LOOP+:  cpu time    2.4885: real time    2.5056


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


    POTLOK:  cpu time    0.0647: real time    0.0655
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.2612: real time    0.2621
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3769: real time    0.3787

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2248878E-03  (-0.5027626E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970860 magnetization 

 Broyden mixing:
  rms(total) = 0.26544E-02    rms(broyden)= 0.26541E-02
  rms(prec ) = 0.27084E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25803803
  Ewald energy   TEWEN  =      7407.87179221
  -Hartree energ DENC   =     -8116.42292509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12925895
  PAW double counting   =      1783.38361178    -1787.66113165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.86295146
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92769095 eV

  energy without entropy =      -40.92769095  energy(sigma->0) =      -40.92769095


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




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


    POTLOK:  cpu time    0.0644: real time    0.0650
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.3093: real time    0.3104
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0033: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4238: real time    0.4256

 eigenvalue-minimisations  :   516
 total energy-change (2. order) : 0.1094486E-05  (-0.1070098E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969946 magnetization 

 Broyden mixing:
  rms(total) = 0.14200E-02    rms(broyden)= 0.14200E-02
  rms(prec ) = 0.14485E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4854
  1.4854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25803803
  Ewald energy   TEWEN  =      7407.87179221
  -Hartree energ DENC   =     -8116.45802829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13188470
  PAW double counting   =      1783.14300097    -1787.42060771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83038603
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92768985 eV

  energy without entropy =      -40.92768985  energy(sigma->0) =      -40.92768985


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




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


    POTLOK:  cpu time    0.0646: real time    0.0650
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3177: real time    0.3196
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0451
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4319: real time    0.4343

 eigenvalue-minimisations  :   562
 total energy-change (2. order) : 0.2947543E-05  (-0.8546605E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969487 magnetization 

 Broyden mixing:
  rms(total) = 0.45987E-03    rms(broyden)= 0.45986E-03
  rms(prec ) = 0.46971E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4696
  1.0279  1.9113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25803803
  Ewald energy   TEWEN  =      7407.87179221
  -Hartree energ DENC   =     -8116.47697004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13354160
  PAW double counting   =      1782.79331428    -1787.07090606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.81311318
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92768690 eV

  energy without entropy =      -40.92768690  energy(sigma->0) =      -40.92768690


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




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


    POTLOK:  cpu time    0.0643: real time    0.0739
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2978: real time    0.2989
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0454: real time    0.0457
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4121: real time    0.4231

 eigenvalue-minimisations  :   506
 total energy-change (2. order) : 0.2943600E-06  (-0.1027232E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969595 magnetization 

 Broyden mixing:
  rms(total) = 0.18511E-03    rms(broyden)= 0.18511E-03
  rms(prec ) = 0.18714E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4788
  2.1560  1.1401  1.1401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25803803
  Ewald energy   TEWEN  =      7407.87179221
  -Hartree energ DENC   =     -8116.47615843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13385399
  PAW double counting   =      1782.68434106    -1786.96184993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.81431981
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92768661 eV

  energy without entropy =      -40.92768661  energy(sigma->0) =      -40.92768661


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




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


    POTLOK:  cpu time    0.0656: real time    0.0660
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.3303: real time    0.3317
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0535: real time    0.0537
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.4551: real time    0.4570

 eigenvalue-minimisations  :   558
 total energy-change (2. order) : 0.4613344E-07  (-0.1170678E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969609 magnetization 

 Broyden mixing:
  rms(total) = 0.78734E-04    rms(broyden)= 0.78734E-04
  rms(prec ) = 0.79690E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5401
  2.4433  0.9035  1.4068  1.4068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25803803
  Ewald energy   TEWEN  =      7407.87179221
  -Hartree energ DENC   =     -8116.47396352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13392210
  PAW double counting   =      1782.70526938    -1786.98274310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.81661794
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92768656 eV

  energy without entropy =      -40.92768656  energy(sigma->0) =      -40.92768656


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




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


    POTLOK:  cpu time    0.0710: real time    0.0715
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2647: real time    0.2659
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0461: real time    0.0462
    MIXING:  cpu time    0.0040: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3872: real time    0.3890

 eigenvalue-minimisations  :   402
 total energy-change (2. order) : 0.2284310E-07  (-0.1067875E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969592 magnetization 

 Broyden mixing:
  rms(total) = 0.29862E-04    rms(broyden)= 0.29862E-04
  rms(prec ) = 0.30598E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5371
  2.5628  2.0146  1.0340  1.0340  1.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25803803
  Ewald energy   TEWEN  =      7407.87179221
  -Hartree energ DENC   =     -8116.47224150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13394825
  PAW double counting   =      1782.73279642    -1787.01025146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.81838476
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92768654 eV

  energy without entropy =      -40.92768654  energy(sigma->0) =      -40.92768654


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




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


    POTLOK:  cpu time    0.0664: real time    0.0668
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2458: real time    0.2466
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3131: real time    0.3144

 eigenvalue-minimisations  :   378
 total energy-change (2. order) : 0.4168896E-08  (-0.4871804E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969592 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25803803
  Ewald energy   TEWEN  =      7407.87179221
  -Hartree energ DENC   =     -8116.47055147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13391535
  PAW double counting   =      1782.75232160    -1787.02976737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82005116
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92768654 eV

  energy without entropy =      -40.92768654  energy(sigma->0) =      -40.92768654


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




 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 -60.2162       2 -60.2162       3 -40.9953       4 -40.9953       5 -73.0063
       6 -73.0063
 
 
 
 E-fermi :  -3.7843     XC(G=0):  -1.8237     alpha+bet : -1.5091


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2285      2.00000
      2     -20.9469      2.00000
      3     -18.1568      2.00000
      4     -13.7071      2.00000
      5     -11.3138      2.00000
      6     -10.0997      2.00000
      7      -8.9334      2.00000
      8      -6.8743      2.00000
      9      -4.7596      2.00000
     10      -3.9086      2.00000
     11       0.3467      0.00000
     12       0.5230      0.00000
     13       1.2723      0.00000
     14       1.4822      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9232      2.00000
      2     -20.7104      2.00000
      3     -17.9257      2.00000
      4     -13.4029      2.00000
      5     -11.4879      2.00000
      6     -11.1474      2.00000
      7      -9.1252      2.00000
      8      -8.0759      2.00000
      9      -4.7770      2.00000
     10      -3.8358      2.00000
     11       0.7094      0.00000
     12       0.8016      0.00000
     13       1.6836      0.00000
     14       1.8967      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0174      2.00000
      2     -20.1081      2.00000
      3     -17.3775      2.00000
      4     -13.9374      2.00000
      5     -12.5048      2.00000
      6     -11.2917      2.00000
      7     -10.2516      2.00000
      8      -9.5806      2.00000
      9      -4.9239      2.00000
     10      -3.9213      2.00000
     11       1.2164      0.00000
     12       1.7379      0.00000
     13       1.7565      0.00000
     14       2.9223      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5523      2.00000
      2     -20.0215      2.00000
      3     -17.0473      2.00000
      4     -14.6617      2.00000
      5     -13.5379      2.00000
      6     -11.6659      2.00000
      7     -11.1971      2.00000
      8      -9.4829      2.00000
      9      -5.3015      2.00000
     10      -4.4812      2.00000
     11       1.3221      0.00000
     12       3.1656      0.00000
     13       3.3001      0.00000
     14       4.9934      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6663      2.00000
      2     -21.6663      2.00000
      3     -15.7355      2.00000
      4     -15.7355      2.00000
      5     -13.3743      2.00000
      6     -13.3743      2.00000
      7      -9.8931      2.00000
      8      -9.8931      2.00000
      9      -5.2384      2.00000
     10      -5.2384      2.00000
     11       2.6921      0.00000
     12       2.6921      0.00000
     13       5.0191      0.00000
     14       5.0191      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.8040      2.00000
      2     -22.6071      2.00000
      3     -16.3135      2.00000
      4     -12.8920      2.00000
      5     -12.3085      2.00000
      6      -9.7426      2.00000
      7      -8.8647      2.00000
      8      -7.5213      2.00000
      9      -5.3268      2.00000
     10      -4.4517      2.00000
     11       0.7712      0.00000
     12       0.9633      0.00000
     13       1.8479      0.00000
     14       2.0456      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.5012      2.00000
      2     -22.3347      2.00000
      3     -16.1515      2.00000
      4     -12.6291      2.00000
      5     -12.1826      2.00000
      6     -11.0693      2.00000
      7      -9.1743      2.00000
      8      -8.5591      2.00000
      9      -5.1794      2.00000
     10      -4.3802      2.00000
     11       1.1498      0.00000
     12       1.2358      0.00000
     13       2.2594      0.00000
     14       2.4693      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6048      2.00000
      2     -21.5644      2.00000
      3     -16.0827      2.00000
      4     -13.2968      2.00000
      5     -12.6356      2.00000
      6     -11.7177      2.00000
      7     -10.6098      2.00000
      8      -9.1691      2.00000
      9      -5.0518      2.00000
     10      -4.4459      2.00000
     11       1.4678      0.00000
     12       2.2002      0.00000
     13       2.7486      0.00000
     14       3.5163      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1673      2.00000
      2     -20.6696      2.00000
      3     -17.3511      2.00000
      4     -14.9204      2.00000
      5     -13.2804      2.00000
      6     -10.9477      2.00000
      7     -10.5740      2.00000
      8      -9.4851      2.00000
      9      -5.3352      2.00000
     10      -4.9601      2.00000
     11       1.6831      0.00000
     12       3.6223      0.00000
     13       3.6891      0.00000
     14       5.0635      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4132      2.00000
      2     -21.4132      2.00000
      3     -17.0407      2.00000
      4     -17.0407      2.00000
      5     -12.0837      2.00000
      6     -12.0837      2.00000
      7      -9.6005      2.00000
      8      -9.6005      2.00000
      9      -5.5378      2.00000
     10      -5.5378      2.00000
     11       3.0018      0.00000
     12       3.0018      0.00000
     13       4.8414      0.00000
     14       4.8414      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5555      2.00000
      2     -24.5555      2.00000
      3     -14.1306      2.00000
      4     -14.1306      2.00000
      5     -10.5337      2.00000
      6     -10.5337      2.00000
      7      -8.7622      2.00000
      8      -8.7622      2.00000
      9      -5.4498      2.00000
     10      -5.4498      2.00000
     11       2.1022      0.00000
     12       2.1022      0.00000
     13       2.6880      0.00000
     14       2.6880      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2617      2.00000
      2     -24.2617      2.00000
      3     -14.0081      2.00000
      4     -14.0081      2.00000
      5     -10.6700      2.00000
      6     -10.6700      2.00000
      7      -9.7579      2.00000
      8      -9.7579      2.00000
      9      -5.3298      2.00000
     10      -5.3298      2.00000
     11       2.4503      0.00000
     12       2.4503      0.00000
     13       3.0275      0.00000
     14       3.0275      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.4004      2.00000
      2     -23.4004      2.00000
      3     -14.4126      2.00000
      4     -14.4126      2.00000
      5     -11.9796      2.00000
      6     -11.9796      2.00000
      7      -9.7704      2.00000
      8      -9.7704      2.00000
      9      -5.2253      2.00000
     10      -5.2253      2.00000
     11       2.6798      0.00000
     12       2.6798      0.00000
     13       3.8022      0.00000
     14       3.8022      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0818      2.00000
      2     -22.0818      2.00000
      3     -16.5611      2.00000
      4     -16.5611      2.00000
      5     -11.6476      2.00000
      6     -11.6476      2.00000
      7      -9.4480      2.00000
      8      -9.4480      2.00000
      9      -5.4233      2.00000
     10      -5.4233      2.00000
     11       2.5052      0.00000
     12       2.5052      0.00000
     13       4.3413      0.00000
     14       4.3413      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0762      2.00000
      2     -21.0762      2.00000
      3     -17.9962      2.00000
      4     -17.9962      2.00000
      5     -11.2066      2.00000
      6     -11.2066      2.00000
      7      -9.3817      2.00000
      8      -9.3817      2.00000
      9      -5.6191      2.00000
     10      -5.6191      2.00000
     11       2.4479      0.00000
     12       2.4479      0.00000
     13       4.6588      0.00000
     14       4.6588      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.017   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.017   0.023   8.723  -0.005  -0.000 -19.225   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.359  -3.265  -0.111   0.008   0.000  -0.040  -0.005   0.000
 -3.265   1.549   0.156   0.024   0.000   0.030   0.005   0.000
 -0.111   0.156   1.620   0.032   0.000   0.128  -0.004   0.000
  0.008   0.024   0.032   1.463   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.510   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0452: real time    0.0454
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0142: real time    0.0142
    STRESS:  cpu time    0.1449: real time    0.1454
    FORCOR:  cpu time    0.0706: real time    0.0708
    FORHAR:  cpu time    0.0208: real time    0.0209
    MIXING:  cpu time    0.0041: real time    0.0042
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42291

 E6    (eV) :    -0.3062
 E8    (eV) :    -0.1167
 % E8        : 27.59
    FORVDW:  cpu time    0.0180: real time    0.0186

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25804     6.25804     6.25804
  Ewald    8056.65488 -8672.82469  8024.04131    -0.00000     0.00000    -0.00000
  Hartree  8052.71501 -7980.69139  8044.44239    -0.00000     0.00000     0.00000
  E(xc)     -79.68202   -80.58242   -79.68548    -0.00000     0.00000     0.00000
  Local  -16329.00538 16398.20872-16294.24415     0.00000    -0.00000     0.00000
  n-local   -36.23775   -43.92727   -36.70490    -0.00000     0.00000     0.21269
  augment     1.21306     2.43241     1.37424    -0.00000    -0.00000    -0.00000
  Kinetic   328.50635   371.13173   334.98523     0.00000    -0.00000    -1.48592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42766    -0.06803    -0.43183     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00548    -0.06292     0.03485     0.00000     0.00000     0.00000
  in kB      -0.03083    -0.35427     0.19619     0.00000     0.00000     0.00000
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.58
      direct lattice vectors                 reciprocal lattice vectors
     2.370636537  0.000000000  0.000000000     0.421827633  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.001387811     0.000000000  0.000000000  0.249913292

  length of vectors
     2.370636537 30.000000000  4.001387811     0.421827633  0.033333333  0.249913292


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.311E-08 -.215E+03 -.738E+01   -.674E-07 0.221E+03 0.917E+01   -.790E-17 -.574E+01 -.176E+01   -.305E-14 -.942E-04 0.223E-05
   0.525E-07 0.215E+03 -.738E+01   0.674E-07 -.221E+03 0.917E+01   0.821E-17 0.574E+01 -.176E+01   -.640E-13 0.942E-04 0.223E-05
   0.666E-10 -.172E+03 -.103E+02   -.145E-08 0.177E+03 0.116E+02   0.712E-19 -.542E+01 -.132E+01   0.160E-14 -.375E-04 0.814E-05
   0.224E-07 0.172E+03 -.103E+02   0.145E-08 -.177E+03 0.116E+02   -.682E-19 0.542E+01 -.132E+01   0.217E-14 0.375E-04 0.814E-05
   0.170E-08 -.217E+03 0.131E+02   -.711E-07 0.241E+03 -.207E+02   0.835E-18 -.235E+02 0.766E+01   -.476E-14 -.165E-04 -.398E-04
   0.165E-06 0.217E+03 0.131E+02   0.711E-07 -.241E+03 -.207E+02   -.122E-18 0.235E+02 0.766E+01   0.808E-13 0.165E-04 -.398E-04
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.512E-05 -.916E+01   -.339E-14 -.284E-13 0.000E+00   0.103E-17 0.000E+00 0.916E+01   0.127E-13 -.180E-10 -.588E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38657      2.33574        -0.000000     -0.004056      0.024945
      1.18532     29.61343      0.33504        -0.000000      0.004056      0.024945
      0.00000      1.47073      2.59271         0.000000      0.002663     -0.013538
      1.18532     28.52927      0.59201         0.000000     -0.002663     -0.013538
      0.00000      0.27630      0.86116        -0.000000     -0.018869     -0.011407
      1.18532     29.72370      2.86186         0.000000      0.018869     -0.011407
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000326


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35060064 eV

  energy  without entropy=      -41.35060064  energy(sigma->0) =      -41.35060064
  enthalpy is  TOTEN    =       -41.35042302 eV   P V=        0.00017762

 d Force = 0.1373830E-04[-0.225E-05, 0.297E-04]  d Energy = 0.2623259E-04-0.125E-04
 d Force =-0.1916041E+00[-0.192E+00,-0.192E+00]  d Ewald  = 0.3485672E+01-0.368E+01


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


    POTLOK:  cpu time    0.0678: real time    0.0679


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




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


    WAVPRE:  cpu time    0.0286: real time    0.0294
    FEWALD:  cpu time    0.0008: real time    0.0008
    GENKIN:  cpu time    0.0215: real time    0.0216
    ORTHCH:  cpu time    0.0094: real time    0.0094
     LOOP+:  cpu time    3.2632: real time    3.2883


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


    POTLOK:  cpu time    0.0657: real time    0.0665
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.2601: real time    0.2615
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3770: real time    0.3793

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.1473868E-03  (-0.2120694E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970688 magnetization 

 Broyden mixing:
  rms(total) = 0.16317E-02    rms(broyden)= 0.16314E-02
  rms(prec ) = 0.16643E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25631452
  Ewald energy   TEWEN  =      7405.87251629
  -Hartree energ DENC   =     -8114.43320591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12907510
  PAW double counting   =      1782.75291495    -1787.03036313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85170203
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783393 eV

  energy without entropy =      -40.92783393  energy(sigma->0) =      -40.92783393


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




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


    POTLOK:  cpu time    0.0660: real time    0.0667
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3167: real time    0.3178
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0451
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4332: real time    0.4351

 eigenvalue-minimisations  :   524
 total energy-change (2. order) : 0.6672776E-06  (-0.3930978E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970152 magnetization 

 Broyden mixing:
  rms(total) = 0.81434E-03    rms(broyden)= 0.81432E-03
  rms(prec ) = 0.82993E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4338
  1.4338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25631452
  Ewald energy   TEWEN  =      7405.87251629
  -Hartree energ DENC   =     -8114.45641581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13080708
  PAW double counting   =      1782.68949701    -1786.96703663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83013200
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783326 eV

  energy without entropy =      -40.92783326  energy(sigma->0) =      -40.92783326


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




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


    POTLOK:  cpu time    0.0659: real time    0.0664
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2918: real time    0.2927
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4074: real time    0.4089

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.7750546E-06  (-0.2259616E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969915 magnetization 

 Broyden mixing:
  rms(total) = 0.28776E-03    rms(broyden)= 0.28776E-03
  rms(prec ) = 0.29368E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4813
  1.0439  1.9187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25631452
  Ewald energy   TEWEN  =      7405.87251629
  -Hartree energ DENC   =     -8114.46724655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13179675
  PAW double counting   =      1782.52269507    -1786.80027861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82024623
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783249 eV

  energy without entropy =      -40.92783249  energy(sigma->0) =      -40.92783249


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




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


    POTLOK:  cpu time    0.0663: real time    0.0667
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2875: real time    0.2885
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4037: real time    0.4052

 eigenvalue-minimisations  :   494
 total energy-change (2. order) : 0.8379402E-07  (-0.3008004E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969938 magnetization 

 Broyden mixing:
  rms(total) = 0.11249E-03    rms(broyden)= 0.11249E-03
  rms(prec ) = 0.11389E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5970
  2.2963  1.1502  1.3446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25631452
  Ewald energy   TEWEN  =      7405.87251629
  -Hartree energ DENC   =     -8114.46699679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13207031
  PAW double counting   =      1782.48080074    -1786.75835742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82079633
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783240 eV

  energy without entropy =      -40.92783240  energy(sigma->0) =      -40.92783240


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




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


    POTLOK:  cpu time    0.0665: real time    0.0671
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.3141: real time    0.3152
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4311: real time    0.4329

 eigenvalue-minimisations  :   552
 total energy-change (2. order) : 0.3049763E-07  (-0.4595990E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969948 magnetization 

 Broyden mixing:
  rms(total) = 0.39422E-04    rms(broyden)= 0.39422E-04
  rms(prec ) = 0.40028E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5969
  2.5281  0.9145  1.6170  1.3281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25631452
  Ewald energy   TEWEN  =      7405.87251629
  -Hartree energ DENC   =     -8114.46440099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13210842
  PAW double counting   =      1782.51076080    -1786.78829357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82345412
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783237 eV

  energy without entropy =      -40.92783237  energy(sigma->0) =      -40.92783237


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




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


    POTLOK:  cpu time    0.0668: real time    0.0673
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2428: real time    0.2436
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0474: real time    0.0475
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3619: real time    0.3632

 eigenvalue-minimisations  :   378
 total energy-change (2. order) : 0.1180479E-07  (-0.3201327E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969941 magnetization 

 Broyden mixing:
  rms(total) = 0.12654E-04    rms(broyden)= 0.12654E-04
  rms(prec ) = 0.13307E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6622
  2.6423  2.2449  0.9708  1.2265  1.2265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25631452
  Ewald energy   TEWEN  =      7405.87251629
  -Hartree energ DENC   =     -8114.46302461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13210866
  PAW double counting   =      1782.53341295    -1786.81093745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82483900
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783236 eV

  energy without entropy =      -40.92783236  energy(sigma->0) =      -40.92783236


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0671: real time    0.0676
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2473: real time    0.2488
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3154: real time    0.3173

 eigenvalue-minimisations  :   390
 total energy-change (2. order) : 0.4538379E-09  (-0.1221669E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6969941 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25631452
  Ewald energy   TEWEN  =      7405.87251629
  -Hartree energ DENC   =     -8114.46170286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13208960
  PAW double counting   =      1782.54635585    -1786.82387553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82614651
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783236 eV

  energy without entropy =      -40.92783236  energy(sigma->0) =      -40.92783236


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




 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 -60.2174       2 -60.2174       3 -40.9959       4 -40.9959       5 -73.0070
       6 -73.0070
 
 
 
 E-fermi :  -3.7862     XC(G=0):  -1.8244     alpha+bet : -1.5086


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2268      2.00000
      2     -20.9479      2.00000
      3     -18.1543      2.00000
      4     -13.7058      2.00000
      5     -11.3143      2.00000
      6     -10.1044      2.00000
      7      -8.9298      2.00000
      8      -6.8822      2.00000
      9      -4.7565      2.00000
     10      -3.9086      2.00000
     11       0.3463      0.00000
     12       0.5218      0.00000
     13       1.2728      0.00000
     14       1.4802      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9216      2.00000
      2     -20.7114      2.00000
      3     -17.9233      2.00000
      4     -13.4017      2.00000
      5     -11.4918      2.00000
      6     -11.1480      2.00000
      7      -9.1220      2.00000
      8      -8.0830      2.00000
      9      -4.7744      2.00000
     10      -3.8361      2.00000
     11       0.7090      0.00000
     12       0.8004      0.00000
     13       1.6839      0.00000
     14       1.8945      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0161      2.00000
      2     -20.1091      2.00000
      3     -17.3763      2.00000
      4     -13.9396      2.00000
      5     -12.5038      2.00000
      6     -11.2952      2.00000
      7     -10.2515      2.00000
      8      -9.5814      2.00000
      9      -4.9224      2.00000
     10      -3.9222      2.00000
     11       1.2181      0.00000
     12       1.7371      0.00000
     13       1.7571      0.00000
     14       2.9218      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5515      2.00000
      2     -20.0219      2.00000
      3     -17.0498      2.00000
      4     -14.6604      2.00000
      5     -13.5426      2.00000
      6     -11.6636      2.00000
      7     -11.1965      2.00000
      8      -9.4838      2.00000
      9      -5.3015      2.00000
     10      -4.4828      2.00000
     11       1.3254      0.00000
     12       3.1659      0.00000
     13       3.2995      0.00000
     14       4.9918      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6661      2.00000
      2     -21.6661      2.00000
      3     -15.7393      2.00000
      4     -15.7393      2.00000
      5     -13.3722      2.00000
      6     -13.3722      2.00000
      7      -9.8932      2.00000
      8      -9.8932      2.00000
      9      -5.2397      2.00000
     10      -5.2397      2.00000
     11       2.6956      0.00000
     12       2.6956      0.00000
     13       5.0188      0.00000
     14       5.0188      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.8024      2.00000
      2     -22.6067      2.00000
      3     -16.3117      2.00000
      4     -12.8914      2.00000
      5     -12.3077      2.00000
      6      -9.7476      2.00000
      7      -8.8629      2.00000
      8      -7.5283      2.00000
      9      -5.3249      2.00000
     10      -4.4509      2.00000
     11       0.7708      0.00000
     12       0.9619      0.00000
     13       1.8480      0.00000
     14       2.0429      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4998      2.00000
      2     -22.3344      2.00000
      3     -16.1499      2.00000
      4     -12.6286      2.00000
      5     -12.1819      2.00000
      6     -11.0734      2.00000
      7      -9.1756      2.00000
      8      -8.5623      2.00000
      9      -5.1778      2.00000
     10      -4.3797      2.00000
     11       1.1493      0.00000
     12       1.2344      0.00000
     13       2.2591      0.00000
     14       2.4667      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6037      2.00000
      2     -21.5644      2.00000
      3     -16.0825      2.00000
      4     -13.2986      2.00000
      5     -12.6371      2.00000
      6     -11.7175      2.00000
      7     -10.6122      2.00000
      8      -9.1688      2.00000
      9      -5.0506      2.00000
     10      -4.4460      2.00000
     11       1.4675      0.00000
     12       2.1994      0.00000
     13       2.7476      0.00000
     14       3.5159      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1667      2.00000
      2     -20.6697      2.00000
      3     -17.3526      2.00000
      4     -14.9229      2.00000
      5     -13.2800      2.00000
      6     -10.9474      2.00000
      7     -10.5741      2.00000
      8      -9.4860      2.00000
      9      -5.3347      2.00000
     10      -4.9608      2.00000
     11       1.6843      0.00000
     12       3.6219      0.00000
     13       3.6861      0.00000
     14       5.0602      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4130      2.00000
      2     -21.4130      2.00000
      3     -17.0427      2.00000
      4     -17.0427      2.00000
      5     -12.0832      2.00000
      6     -12.0832      2.00000
      7      -9.6012      2.00000
      8      -9.6012      2.00000
      9      -5.5381      2.00000
     10      -5.5381      2.00000
     11       3.0031      0.00000
     12       3.0031      0.00000
     13       4.8379      0.00000
     14       4.8379      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5544      2.00000
      2     -24.5544      2.00000
      3     -14.1289      2.00000
      4     -14.1289      2.00000
      5     -10.5339      2.00000
      6     -10.5339      2.00000
      7      -8.7680      2.00000
      8      -8.7680      2.00000
      9      -5.4479      2.00000
     10      -5.4479      2.00000
     11       2.1012      0.00000
     12       2.1012      0.00000
     13       2.6848      0.00000
     14       2.6848      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2607      2.00000
      2     -24.2607      2.00000
      3     -14.0066      2.00000
      4     -14.0066      2.00000
      5     -10.6718      2.00000
      6     -10.6718      2.00000
      7      -9.7613      2.00000
      8      -9.7613      2.00000
      9      -5.3284      2.00000
     10      -5.3284      2.00000
     11       2.4495      0.00000
     12       2.4495      0.00000
     13       3.0255      0.00000
     14       3.0255      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3996      2.00000
      2     -23.3996      2.00000
      3     -14.4132      2.00000
      4     -14.4132      2.00000
      5     -11.9811      2.00000
      6     -11.9811      2.00000
      7      -9.7710      2.00000
      8      -9.7710      2.00000
      9      -5.2245      2.00000
     10      -5.2245      2.00000
     11       2.6792      0.00000
     12       2.6792      0.00000
     13       3.8003      0.00000
     14       3.8003      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0815      2.00000
      2     -22.0815      2.00000
      3     -16.5627      2.00000
      4     -16.5627      2.00000
      5     -11.6474      2.00000
      6     -11.6474      2.00000
      7      -9.4489      2.00000
      8      -9.4489      2.00000
      9      -5.4230      2.00000
     10      -5.4230      2.00000
     11       2.5039      0.00000
     12       2.5039      0.00000
     13       4.3374      0.00000
     14       4.3374      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0761      2.00000
      2     -21.0761      2.00000
      3     -17.9976      2.00000
      4     -17.9976      2.00000
      5     -11.2063      2.00000
      6     -11.2063      2.00000
      7      -9.3827      2.00000
      8      -9.3827      2.00000
      9      -5.6187      2.00000
     10      -5.6187      2.00000
     11       2.4443      0.00000
     12       2.4443      0.00000
     13       4.6577      0.00000
     14       4.6577      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.225   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.357  -3.265  -0.111   0.009   0.000  -0.040  -0.005   0.000
 -3.265   1.548   0.156   0.023   0.000   0.030   0.005   0.000
 -0.111   0.156   1.620   0.032   0.000   0.128  -0.004   0.000
  0.009   0.023   0.032   1.463   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.511   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0452: real time    0.0453
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0142: real time    0.0142
    STRESS:  cpu time    0.1443: real time    0.1449
    FORCOR:  cpu time    0.0714: real time    0.0716
    FORHAR:  cpu time    0.0207: real time    0.0207
    MIXING:  cpu time    0.0058: real time    0.0058
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42280

 E6    (eV) :    -0.3061
 E8    (eV) :    -0.1167
 % E8        : 27.59
    FORVDW:  cpu time    0.0176: real time    0.0177

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25631     6.25631     6.25631
  Ewald    8054.77454 -8670.74307  8021.84076    -0.00000     0.00000    -0.00000
  Hartree  8050.72059 -7978.65040  8042.38814    -0.00000     0.00000     0.00000
  E(xc)     -79.67971   -80.58116   -79.68441    -0.00000     0.00000     0.00000
  Local  -16325.10177 16394.08120-16290.00798     0.00000    -0.00000     0.00000
  n-local   -36.23665   -43.93425   -36.70435    -0.00000     0.00000     0.21277
  augment     1.21280     2.43341     1.37461     0.00000    -0.00000     0.00000
  Kinetic   328.45218   371.15826   334.98350     0.00000    -0.00000    -1.48847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42754    -0.06801    -0.43170     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02924    -0.04769     0.01488     0.00000     0.00000     0.00000
  in kB      -0.16459    -0.26844     0.08377     0.00000     0.00000     0.00000
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.65
      direct lattice vectors                 reciprocal lattice vectors
     2.370969809  0.000000000  0.000000000     0.421768340  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.001927520     0.000000000  0.000000000  0.249879588

  length of vectors
     2.370969809 30.000000000  4.001927520     0.421768340  0.033333333  0.249879588


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.311E-08 -.215E+03 -.733E+01   -.675E-07 0.221E+03 0.911E+01   0.757E-17 -.574E+01 -.176E+01   -.547E-15 -.591E-04 -.744E-05
   0.525E-07 0.215E+03 -.733E+01   0.675E-07 -.221E+03 0.911E+01   -.867E-17 0.574E+01 -.176E+01   -.151E-13 0.591E-04 -.744E-05
   0.667E-10 -.172E+03 -.103E+02   -.146E-08 0.177E+03 0.116E+02   0.562E-19 -.542E+01 -.132E+01   0.690E-15 -.275E-04 0.298E-05
   0.224E-07 0.172E+03 -.103E+02   0.146E-08 -.177E+03 0.116E+02   -.772E-19 0.542E+01 -.132E+01   0.138E-14 0.275E-04 0.298E-05
   0.170E-08 -.217E+03 0.130E+02   -.712E-07 0.240E+03 -.207E+02   0.115E-17 -.235E+02 0.765E+01   0.247E-14 0.283E-04 -.145E-04
   0.165E-06 0.217E+03 0.130E+02   0.712E-07 -.240E+03 -.207E+02   -.289E-18 0.235E+02 0.765E+01   0.961E-14 -.283E-04 -.145E-04
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.512E-05 -.914E+01   -.157E-13 0.000E+00 0.000E+00   -.257E-18 0.355E-14 0.914E+01   -.150E-14 -.377E-11 -.380E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38653      2.33629         0.000000      0.000949      0.014312
      1.18548     29.61347      0.33533         0.000000     -0.000949      0.014312
      0.00000      1.47076      2.59271        -0.000000      0.004824     -0.013125
      1.18548     28.52924      0.59175        -0.000000     -0.004824     -0.013125
      0.00000      0.27588      0.86139        -0.000000     -0.010052     -0.001187
      1.18548     29.72412      2.86235         0.000000      0.010052     -0.001187
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000312


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35063098 eV

  energy  without entropy=      -41.35063098  energy(sigma->0) =      -41.35063098
  enthalpy is  TOTEN    =       -41.35045331 eV   P V=        0.00017767

 d Force = 0.2965319E-04[ 0.243E-04, 0.350E-04]  d Energy = 0.3029293E-04-0.640E-06
 d Force =-0.2152070E+00[-0.215E+00,-0.215E+00]  d Ewald  = 0.1999276E+01-0.221E+01


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


    POTLOK:  cpu time    0.0685: real time    0.0686


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000030  1 .order   -0.000031   -0.000039   -0.000022
  (g-gl).g = 0.274E-04      g.g   = 0.274E-04  gl.gl    = 0.352E-04
 g(Force)  = 0.254E-04   g(Stress)= 0.198E-05 ortho     = 0.306E-07
 gamma     =   0.77702
 trial     =   1.42047
 opt step  =   3.80037  (harmonic =   3.29407) maximal distance =0.00111880
 next E    =   -41.350471   (d E  =  -0.00005)


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


    WAVPRE:  cpu time    0.0285: real time    0.0294
    FEWALD:  cpu time    0.0005: real time    0.0005
    GENKIN:  cpu time    0.0213: real time    0.0213
    ORTHCH:  cpu time    0.0094: real time    0.0094
     LOOP+:  cpu time    3.1941: real time    3.2086


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


    POTLOK:  cpu time    0.0665: real time    0.0675
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2608: real time    0.2625
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0453
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3775: real time    0.3804

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2107442E-03  (-0.5952888E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6971759 magnetization 

 Broyden mixing:
  rms(total) = 0.27367E-02    rms(broyden)= 0.27361E-02
  rms(prec ) = 0.27915E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25342850
  Ewald energy   TEWEN  =      7402.52419519
  -Hartree energ DENC   =     -8111.05008530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12398353
  PAW double counting   =      1782.54661844    -1786.82413963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.87866011
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92804310 eV

  energy without entropy =      -40.92804310  energy(sigma->0) =      -40.92804310


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




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


    POTLOK:  cpu time    0.0657: real time    0.0661
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3161: real time    0.3184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0455
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4313: real time    0.4343

 eigenvalue-minimisations  :   536
 total energy-change (2. order) : 0.1612610E-05  (-0.1108750E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970838 magnetization 

 Broyden mixing:
  rms(total) = 0.13628E-02    rms(broyden)= 0.13628E-02
  rms(prec ) = 0.13890E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4367
  1.4367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25342850
  Ewald energy   TEWEN  =      7402.52419519
  -Hartree energ DENC   =     -8111.08962059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12689682
  PAW double counting   =      1782.43843692    -1786.71611230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.84188231
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92804149 eV

  energy without entropy =      -40.92804149  energy(sigma->0) =      -40.92804149


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




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


    POTLOK:  cpu time    0.0649: real time    0.0655
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.3011: real time    0.3033
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0457
    MIXING:  cpu time    0.0034: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4162: real time    0.4195

 eigenvalue-minimisations  :   506
 total energy-change (2. order) : 0.2217727E-05  (-0.6218393E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970447 magnetization 

 Broyden mixing:
  rms(total) = 0.48194E-03    rms(broyden)= 0.48193E-03
  rms(prec ) = 0.49179E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4906
  1.0552  1.9259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25342850
  Ewald energy   TEWEN  =      7402.52419519
  -Hartree energ DENC   =     -8111.10816756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12855775
  PAW double counting   =      1782.15475958    -1786.43250637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82492264
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92803927 eV

  energy without entropy =      -40.92803927  energy(sigma->0) =      -40.92803927


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




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


    POTLOK:  cpu time    0.0670: real time    0.0674
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.3057: real time    0.3078
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0452
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4218: real time    0.4246

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.2470190E-06  (-0.8220715E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970485 magnetization 

 Broyden mixing:
  rms(total) = 0.18445E-03    rms(broyden)= 0.18444E-03
  rms(prec ) = 0.18665E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6194
  2.3190  1.1610  1.3781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25342850
  Ewald energy   TEWEN  =      7402.52419519
  -Hartree energ DENC   =     -8111.10796336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12901608
  PAW double counting   =      1782.08323163    -1786.36093234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82563101
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92803903 eV

  energy without entropy =      -40.92803903  energy(sigma->0) =      -40.92803903


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




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


    POTLOK:  cpu time    0.0669: real time    0.0674
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.3186: real time    0.3207
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0454
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4351: real time    0.4378

 eigenvalue-minimisations  :   552
 total energy-change (2. order) : 0.5314405E-07  (-0.1193131E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970503 magnetization 

 Broyden mixing:
  rms(total) = 0.60707E-04    rms(broyden)= 0.60706E-04
  rms(prec ) = 0.61574E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6046
  2.5327  0.9283  1.6502  1.3072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25342850
  Ewald energy   TEWEN  =      7402.52419519
  -Hartree energ DENC   =     -8111.10383947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12907710
  PAW double counting   =      1782.13540716    -1786.41306611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82985762
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92803897 eV

  energy without entropy =      -40.92803897  energy(sigma->0) =      -40.92803897


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




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


    POTLOK:  cpu time    0.0671: real time    0.0676
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2425: real time    0.2430
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0453
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3592: real time    0.3606

 eigenvalue-minimisations  :   378
 total energy-change (2. order) : 0.2252727E-07  (-0.7729152E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970492 magnetization 

 Broyden mixing:
  rms(total) = 0.19564E-04    rms(broyden)= 0.19563E-04
  rms(prec ) = 0.20463E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7008
  2.6874  2.3170  0.9774  1.2611  1.2611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25342850
  Ewald energy   TEWEN  =      7402.52419519
  -Hartree energ DENC   =     -8111.10186381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12907521
  PAW double counting   =      1782.17201591    -1786.44966181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83184441
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92803895 eV

  energy without entropy =      -40.92803895  energy(sigma->0) =      -40.92803895


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




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


    POTLOK:  cpu time    0.0668: real time    0.0676
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2453: real time    0.2464
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3129: real time    0.3147

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.6729351E-08  (-0.3090393E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970492 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25342850
  Ewald energy   TEWEN  =      7402.52419519
  -Hartree energ DENC   =     -8111.09982593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12904411
  PAW double counting   =      1782.19454357    -1786.47218188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83385877
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92803894 eV

  energy without entropy =      -40.92803894  energy(sigma->0) =      -40.92803894


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




 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 -60.2195       2 -60.2195       3 -40.9968       4 -40.9968       5 -73.0081
       6 -73.0081
 
 
 
 E-fermi :  -3.7891     XC(G=0):  -1.8260     alpha+bet : -1.5079


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2239      2.00000
      2     -20.9494      2.00000
      3     -18.1498      2.00000
      4     -13.7035      2.00000
      5     -11.3149      2.00000
      6     -10.1123      2.00000
      7      -8.9238      2.00000
      8      -6.8952      2.00000
      9      -4.7512      2.00000
     10      -3.9084      2.00000
     11       0.3464      0.00000
     12       0.5206      0.00000
     13       1.2701      0.00000
     14       1.4745      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9189      2.00000
      2     -20.7130      2.00000
      3     -17.9192      2.00000
      4     -13.3996      2.00000
      5     -11.4983      2.00000
      6     -11.1488      2.00000
      7      -9.1165      2.00000
      8      -8.0947      2.00000
      9      -4.7699      2.00000
     10      -3.8363      2.00000
     11       0.7089      0.00000
     12       0.7991      0.00000
     13       1.6808      0.00000
     14       1.8886      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0139      2.00000
      2     -20.1107      2.00000
      3     -17.3740      2.00000
      4     -13.9430      2.00000
      5     -12.5021      2.00000
      6     -11.3010      2.00000
      7     -10.2512      2.00000
      8      -9.5824      2.00000
      9      -4.9197      2.00000
     10      -3.9236      2.00000
     11       1.2210      0.00000
     12       1.7365      0.00000
     13       1.7584      0.00000
     14       2.9179      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5500      2.00000
      2     -20.0222      2.00000
      3     -17.0538      2.00000
      4     -14.6581      2.00000
      5     -13.5503      2.00000
      6     -11.6597      2.00000
      7     -11.1955      2.00000
      8      -9.4851      2.00000
      9      -5.3014      2.00000
     10      -4.4852      2.00000
     11       1.3310      0.00000
     12       3.1665      0.00000
     13       3.2988      0.00000
     14       4.9868      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6656      2.00000
      2     -21.6656      2.00000
      3     -15.7455      2.00000
      4     -15.7455      2.00000
      5     -13.3686      2.00000
      6     -13.3686      2.00000
      7      -9.8933      2.00000
      8      -9.8933      2.00000
      9      -5.2417      2.00000
     10      -5.2417      2.00000
     11       2.7016      0.00000
     12       2.7016      0.00000
     13       5.0186      0.00000
     14       5.0186      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.7997      2.00000
      2     -22.6059      2.00000
      3     -16.3087      2.00000
      4     -12.8903      2.00000
      5     -12.3063      2.00000
      6      -9.7559      2.00000
      7      -8.8596      2.00000
      8      -7.5399      2.00000
      9      -5.3218      2.00000
     10      -4.4494      2.00000
     11       0.7706      0.00000
     12       0.9603      0.00000
     13       1.8447      0.00000
     14       2.0369      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4972      2.00000
      2     -22.3338      2.00000
      3     -16.1472      2.00000
      4     -12.6278      2.00000
      5     -12.1807      2.00000
      6     -11.0801      2.00000
      7      -9.1778      2.00000
      8      -8.5674      2.00000
      9      -5.1751      2.00000
     10      -4.3787      2.00000
     11       1.1490      0.00000
     12       1.2326      0.00000
     13       2.2556      0.00000
     14       2.4606      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6017      2.00000
      2     -21.5642      2.00000
      3     -16.0820      2.00000
      4     -13.3014      2.00000
      5     -12.6394      2.00000
      6     -11.7170      2.00000
      7     -10.6159      2.00000
      8      -9.1682      2.00000
      9      -5.0485      2.00000
     10      -4.4462      2.00000
     11       1.4672      0.00000
     12       2.1986      0.00000
     13       2.7464      0.00000
     14       3.5119      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1654      2.00000
      2     -20.6698      2.00000
      3     -17.3551      2.00000
      4     -14.9269      2.00000
      5     -13.2791      2.00000
      6     -10.9469      2.00000
      7     -10.5741      2.00000
      8      -9.4872      2.00000
      9      -5.3337      2.00000
     10      -4.9619      2.00000
     11       1.6863      0.00000
     12       3.6215      0.00000
     13       3.6811      0.00000
     14       5.0550      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4126      2.00000
      2     -21.4126      2.00000
      3     -17.0458      2.00000
      4     -17.0458      2.00000
      5     -12.0820      2.00000
      6     -12.0820      2.00000
      7      -9.6022      2.00000
      8      -9.6022      2.00000
      9      -5.5385      2.00000
     10      -5.5385      2.00000
     11       3.0055      0.00000
     12       3.0055      0.00000
     13       4.8321      0.00000
     14       4.8321      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5523      2.00000
      2     -24.5523      2.00000
      3     -14.1260      2.00000
      4     -14.1260      2.00000
      5     -10.5342      2.00000
      6     -10.5342      2.00000
      7      -8.7775      2.00000
      8      -8.7775      2.00000
      9      -5.4448      2.00000
     10      -5.4448      2.00000
     11       2.0997      0.00000
     12       2.0997      0.00000
     13       2.6799      0.00000
     14       2.6799      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2588      2.00000
      2     -24.2588      2.00000
      3     -14.0040      2.00000
      4     -14.0040      2.00000
      5     -10.6747      2.00000
      6     -10.6747      2.00000
      7      -9.7667      2.00000
      8      -9.7667      2.00000
      9      -5.3258      2.00000
     10      -5.3258      2.00000
     11       2.4485      0.00000
     12       2.4485      0.00000
     13       3.0225      0.00000
     14       3.0225      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3982      2.00000
      2     -23.3982      2.00000
      3     -14.4140      2.00000
      4     -14.4140      2.00000
      5     -11.9835      2.00000
      6     -11.9835      2.00000
      7      -9.7720      2.00000
      8      -9.7720      2.00000
      9      -5.2230      2.00000
     10      -5.2230      2.00000
     11       2.6784      0.00000
     12       2.6784      0.00000
     13       3.7974      0.00000
     14       3.7974      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0808      2.00000
      2     -22.0808      2.00000
      3     -16.5652      2.00000
      4     -16.5652      2.00000
      5     -11.6470      2.00000
      6     -11.6470      2.00000
      7      -9.4501      2.00000
      8      -9.4501      2.00000
      9      -5.4222      2.00000
     10      -5.4222      2.00000
     11       2.5018      0.00000
     12       2.5018      0.00000
     13       4.3310      0.00000
     14       4.3310      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0759      2.00000
      2     -21.0759      2.00000
      3     -17.9998      2.00000
      4     -17.9998      2.00000
      5     -11.2056      2.00000
      6     -11.2056      2.00000
      7      -9.3844      2.00000
      8      -9.3844      2.00000
      9      -5.6179      2.00000
     10      -5.6179      2.00000
     11       2.4382      0.00000
     12       2.4382      0.00000
     13       4.6559      0.00000
     14       4.6559      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.739   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.226   0.010   0.000
  0.005   0.007  -0.005   8.739   0.000   0.010 -19.259  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.355  -3.263  -0.111   0.010   0.000  -0.040  -0.005   0.000
 -3.263   1.548   0.156   0.022   0.000   0.030   0.005   0.000
 -0.111   0.156   1.621   0.032   0.000   0.128  -0.004   0.000
  0.010   0.022   0.032   1.461   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.511   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0453: real time    0.0454
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0142: real time    0.0142
    STRESS:  cpu time    0.1444: real time    0.1448
    FORCOR:  cpu time    0.0705: real time    0.0709
    FORHAR:  cpu time    0.0207: real time    0.0208
    MIXING:  cpu time    0.0041: real time    0.0041
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42261

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0178: real time    0.0184

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25343     6.25343     6.25343
  Ewald    8051.62555 -8667.25672  8018.15511    -0.00000     0.00000     0.00000
  Hartree  8047.37998 -7975.23169  8038.94711    -0.00000     0.00000     0.00000
  E(xc)     -79.67583   -80.57905   -79.68263    -0.00000     0.00000     0.00000
  Local  -16318.56385 16387.16782-16282.91245     0.00000    -0.00000     0.00000
  n-local   -36.23478   -43.94587   -36.70341    -0.00000     0.00000     0.21291
  augment     1.21236     2.43509     1.37524     0.00000     0.00000    -0.00000
  Kinetic   328.36134   371.20245   334.98063     0.00000    -0.00000    -1.49272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42734    -0.06797    -0.43147     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06915    -0.02252    -0.01845     0.00000     0.00000     0.00000
  in kB      -0.38902    -0.12670    -0.10380     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 :      284.78
      direct lattice vectors                 reciprocal lattice vectors
     2.371528183  0.000000000  0.000000000     0.421669035  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.002831766     0.000000000  0.000000000  0.249823140

  length of vectors
     2.371528183 30.000000000  4.002831766     0.421669035  0.033333333  0.249823140


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.215E+03 -.724E+01   -.676E-07 0.221E+03 0.901E+01   0.121E-16 -.574E+01 -.177E+01   -.258E-14 -.897E-04 -.130E-04
   0.524E-07 0.215E+03 -.724E+01   0.676E-07 -.221E+03 0.901E+01   -.745E-17 0.574E+01 -.177E+01   -.211E-13 0.897E-04 -.130E-04
   0.668E-10 -.172E+03 -.102E+02   -.146E-08 0.177E+03 0.115E+02   0.737E-19 -.542E+01 -.131E+01   0.394E-15 -.332E-04 0.534E-05
   0.224E-07 0.172E+03 -.102E+02   0.146E-08 -.177E+03 0.115E+02   -.730E-19 0.542E+01 -.131E+01   0.881E-15 0.332E-04 0.534E-05
   0.171E-08 -.216E+03 0.129E+02   -.713E-07 0.240E+03 -.205E+02   0.265E-17 -.235E+02 0.762E+01   -.881E-15 0.612E-04 -.263E-04
   0.165E-06 0.216E+03 0.129E+02   0.713E-07 -.240E+03 -.205E+02   -.254E-17 0.235E+02 0.762E+01   0.545E-14 -.612E-04 -.263E-04
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.512E-05 -.909E+01   -.186E-13 -.568E-13 0.142E-13   0.479E-17 0.000E+00 0.909E+01   -.179E-13 -.109E-10 -.679E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38647      2.33722        -0.000000      0.009337     -0.003450
      1.18576     29.61353      0.33580        -0.000000     -0.009337     -0.003450
      0.00000      1.47081      2.59272         0.000000      0.008424     -0.012435
      1.18576     28.52919      0.59130         0.000000     -0.008424     -0.012435
      0.00000      0.27518      0.86176         0.000000      0.004713      0.015885
      1.18576     29.72482      2.86318        -0.000000     -0.004713      0.015885
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000326


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35064417 eV

  energy  without entropy=      -41.35064417  energy(sigma->0) =      -41.35064417
  enthalpy is  TOTEN    =       -41.35046642 eV   P V=        0.00017775

 d Force = 0.2562441E-04[ 0.106E-04, 0.407E-04]  d Energy = 0.1310696E-04 0.125E-04
 d Force =-0.3599588E+00[-0.360E+00,-0.360E+00]  d Ewald  = 0.3348321E+01-0.371E+01


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


    POTLOK:  cpu time    0.0676: real time    0.0678


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




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


    WAVPRE:  cpu time    0.0286: real time    0.0302
    FEWALD:  cpu time    0.0009: real time    0.0009
    GENKIN:  cpu time    0.0214: real time    0.0214
    ORTHCH:  cpu time    0.0094: real time    0.0094
     LOOP+:  cpu time    3.2161: real time    3.2379


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


    POTLOK:  cpu time    0.0674: real time    0.0681
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2754: real time    0.2767
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0032: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3925: real time    0.3947

 eigenvalue-minimisations  :   462
 total energy-change (2. order) : 0.3975963E-04  (-0.2684521E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970067 magnetization 

 Broyden mixing:
  rms(total) = 0.59003E-03    rms(broyden)= 0.58990E-03
  rms(prec ) = 0.60196E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25404041
  Ewald energy   TEWEN  =      7403.23417815
  -Hartree energ DENC   =     -8111.82253951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13076475
  PAW double counting   =      1782.19340864    -1786.47104994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82341796
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92799919 eV

  energy without entropy =      -40.92799919  energy(sigma->0) =      -40.92799919


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




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


    POTLOK:  cpu time    0.0663: real time    0.0667
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.3128: real time    0.3140
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4290: real time    0.4307

 eigenvalue-minimisations  :   524
 total energy-change (2. order) : 0.1581122E-06  (-0.4703509E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970323 magnetization 

 Broyden mixing:
  rms(total) = 0.28379E-03    rms(broyden)= 0.28379E-03
  rms(prec ) = 0.28925E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4145
  1.4145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25404041
  Ewald energy   TEWEN  =      7403.23417815
  -Hartree energ DENC   =     -8111.81329618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13012840
  PAW double counting   =      1782.22125186    -1786.49885192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83206603
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92799903 eV

  energy without entropy =      -40.92799903  energy(sigma->0) =      -40.92799903


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




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


    POTLOK:  cpu time    0.0659: real time    0.0664
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.3031: real time    0.3042
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4192: real time    0.4208

 eigenvalue-minimisations  :   494
 total energy-change (2. order) : 0.1503258E-07  (-0.2492117E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970396 magnetization 

 Broyden mixing:
  rms(total) = 0.10412E-03    rms(broyden)= 0.10412E-03
  rms(prec ) = 0.10618E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5065
  1.0565  1.9565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25404041
  Ewald energy   TEWEN  =      7403.23417815
  -Hartree energ DENC   =     -8111.80920986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12979668
  PAW double counting   =      1782.27838574    -1786.55597824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83582818
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92799902 eV

  energy without entropy =      -40.92799902  energy(sigma->0) =      -40.92799902


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




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


    POTLOK:  cpu time    0.0664: real time    0.0680
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2960: real time    0.3063
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0034: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4120: real time    0.4240

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4848880E-07  (-0.4192678E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970395 magnetization 

 Broyden mixing:
  rms(total) = 0.37837E-04    rms(broyden)= 0.37837E-04
  rms(prec ) = 0.38222E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6512
  2.3179  1.1364  1.4993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25404041
  Ewald energy   TEWEN  =      7403.23417815
  -Hartree energ DENC   =     -8111.80865186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12968989
  PAW double counting   =      1782.29372335    -1786.57132816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83626712
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92799907 eV

  energy without entropy =      -40.92799907  energy(sigma->0) =      -40.92799907


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




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


    POTLOK:  cpu time    0.0662: real time    0.0666
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2419: real time    0.2429
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0034: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3578: real time    0.3594

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.2999218E-07  (-0.5232547E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970393 magnetization 

 Broyden mixing:
  rms(total) = 0.10718E-04    rms(broyden)= 0.10718E-04
  rms(prec ) = 0.10817E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6076
  2.5321  1.7557  0.9275  1.2151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25404041
  Ewald energy   TEWEN  =      7403.23417815
  -Hartree energ DENC   =     -8111.80910775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12968091
  PAW double counting   =      1782.28034597    -1786.55796222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83579084
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92799910 eV

  energy without entropy =      -40.92799910  energy(sigma->0) =      -40.92799910


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




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


    POTLOK:  cpu time    0.0665: real time    0.0670
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2425: real time    0.2434
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3098: real time    0.3113

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.9208406E-08  (-0.7223347E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6970393 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25404041
  Ewald energy   TEWEN  =      7403.23417815
  -Hartree energ DENC   =     -8111.80918463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.12968069
  PAW double counting   =      1782.27363139    -1786.55125089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83571051
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92799911 eV

  energy without entropy =      -40.92799911  energy(sigma->0) =      -40.92799911


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




 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 -60.2192       2 -60.2192       3 -40.9968       4 -40.9968       5 -73.0080
       6 -73.0080
 
 
 
 E-fermi :  -3.7887     XC(G=0):  -1.8207     alpha+bet : -1.5081


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2247      2.00000
      2     -20.9493      2.00000
      3     -18.1509      2.00000
      4     -13.7041      2.00000
      5     -11.3149      2.00000
      6     -10.1108      2.00000
      7      -8.9253      2.00000
      8      -6.8926      2.00000
      9      -4.7525      2.00000
     10      -3.9086      2.00000
     11       0.3458      0.00000
     12       0.5204      0.00000
     13       1.2768      0.00000
     14       1.4896      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9197      2.00000
      2     -20.7129      2.00000
      3     -17.9202      2.00000
      4     -13.4003      2.00000
      5     -11.4971      2.00000
      6     -11.1488      2.00000
      7      -9.1178      2.00000
      8      -8.0924      2.00000
      9      -4.7710      2.00000
     10      -3.8364      2.00000
     11       0.7084      0.00000
     12       0.7988      0.00000
     13       1.6879      0.00000
     14       1.9038      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0146      2.00000
      2     -20.1105      2.00000
      3     -17.3747      2.00000
      4     -13.9425      2.00000
      5     -12.5026      2.00000
      6     -11.2999      2.00000
      7     -10.2514      2.00000
      8      -9.5823      2.00000
      9      -4.9205      2.00000
     10      -3.9235      2.00000
     11       1.2202      0.00000
     12       1.7361      0.00000
     13       1.7578      0.00000
     14       2.9257      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5505      2.00000
      2     -20.0223      2.00000
      3     -17.0531      2.00000
      4     -14.6588      2.00000
      5     -13.5489      2.00000
      6     -11.6607      2.00000
      7     -11.1959      2.00000
      8      -9.4850      2.00000
      9      -5.3016      2.00000
     10      -4.4848      2.00000
     11       1.3297      0.00000
     12       3.1661      0.00000
     13       3.2986      0.00000
     14       4.9952      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6659      2.00000
      2     -21.6659      2.00000
      3     -15.7444      2.00000
      4     -15.7444      2.00000
      5     -13.3695      2.00000
      6     -13.3695      2.00000
      7      -9.8934      2.00000
      8      -9.8934      2.00000
      9      -5.2415      2.00000
     10      -5.2415      2.00000
     11       2.7002      0.00000
     12       2.7002      0.00000
     13       5.0184      0.00000
     14       5.0184      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.8005      2.00000
      2     -22.6063      2.00000
      3     -16.3095      2.00000
      4     -12.8907      2.00000
      5     -12.3068      2.00000
      6      -9.7543      2.00000
      7      -8.8605      2.00000
      8      -7.5376      2.00000
      9      -5.3226      2.00000
     10      -4.4499      2.00000
     11       0.7701      0.00000
     12       0.9602      0.00000
     13       1.8519      0.00000
     14       2.0512      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4980      2.00000
      2     -22.3341      2.00000
      3     -16.1480      2.00000
      4     -12.6281      2.00000
      5     -12.1811      2.00000
      6     -11.0788      2.00000
      7      -9.1775      2.00000
      8      -8.5665      2.00000
      9      -5.1758      2.00000
     10      -4.3791      2.00000
     11       1.1486      0.00000
     12       1.2325      0.00000
     13       2.2631      0.00000
     14       2.4757      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6023      2.00000
      2     -21.5644      2.00000
      3     -16.0822      2.00000
      4     -13.3010      2.00000
      5     -12.6390      2.00000
      6     -11.7173      2.00000
      7     -10.6153      2.00000
      8      -9.1685      2.00000
      9      -5.0491      2.00000
     10      -4.4463      2.00000
     11       1.4670      0.00000
     12       2.1983      0.00000
     13       2.7463      0.00000
     14       3.5194      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1659      2.00000
      2     -20.6699      2.00000
      3     -17.3547      2.00000
      4     -14.9262      2.00000
      5     -13.2795      2.00000
      6     -10.9472      2.00000
      7     -10.5743      2.00000
      8      -9.4871      2.00000
      9      -5.3341      2.00000
     10      -4.9618      2.00000
     11       1.6857      0.00000
     12       3.6214      0.00000
     13       3.6819      0.00000
     14       5.0559      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4129      2.00000
      2     -21.4129      2.00000
      3     -17.0453      2.00000
      4     -17.0453      2.00000
      5     -12.0825      2.00000
      6     -12.0825      2.00000
      7      -9.6021      2.00000
      8      -9.6021      2.00000
      9      -5.5386      2.00000
     10      -5.5386      2.00000
     11       3.0048      0.00000
     12       3.0048      0.00000
     13       4.8332      0.00000
     14       4.8332      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5529      2.00000
      2     -24.5529      2.00000
      3     -14.1268      2.00000
      4     -14.1268      2.00000
      5     -10.5343      2.00000
      6     -10.5343      2.00000
      7      -8.7757      2.00000
      8      -8.7757      2.00000
      9      -5.4456      2.00000
     10      -5.4456      2.00000
     11       2.0996      0.00000
     12       2.0996      0.00000
     13       2.6805      0.00000
     14       2.6805      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2594      2.00000
      2     -24.2594      2.00000
      3     -14.0047      2.00000
      4     -14.0047      2.00000
      5     -10.6742      2.00000
      6     -10.6742      2.00000
      7      -9.7657      2.00000
      8      -9.7657      2.00000
      9      -5.3265      2.00000
     10      -5.3265      2.00000
     11       2.4483      0.00000
     12       2.4483      0.00000
     13       3.0227      0.00000
     14       3.0227      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3987      2.00000
      2     -23.3987      2.00000
      3     -14.4140      2.00000
      4     -14.4140      2.00000
      5     -11.9832      2.00000
      6     -11.9832      2.00000
      7      -9.7720      2.00000
      8      -9.7720      2.00000
      9      -5.2235      2.00000
     10      -5.2235      2.00000
     11       2.6783      0.00000
     12       2.6783      0.00000
     13       3.7976      0.00000
     14       3.7976      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0811      2.00000
      2     -22.0811      2.00000
      3     -16.5649      2.00000
      4     -16.5649      2.00000
      5     -11.6473      2.00000
      6     -11.6473      2.00000
      7      -9.4500      2.00000
      8      -9.4500      2.00000
      9      -5.4226      2.00000
     10      -5.4226      2.00000
     11       2.5021      0.00000
     12       2.5021      0.00000
     13       4.3322      0.00000
     14       4.3322      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0761      2.00000
      2     -21.0761      2.00000
      3     -17.9995      2.00000
      4     -17.9995      2.00000
      5     -11.2059      2.00000
      6     -11.2059      2.00000
      7      -9.3842      2.00000
      8      -9.3842      2.00000
      9      -5.6183      2.00000
     10      -5.6183      2.00000
     11       2.4394      0.00000
     12       2.4394      0.00000
     13       4.6561      0.00000
     14       4.6561      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.739   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.226   0.010   0.000
  0.005   0.007  -0.005   8.739   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.356  -3.264  -0.111   0.010   0.000  -0.040  -0.005   0.000
 -3.264   1.548   0.156   0.022   0.000   0.030   0.005   0.000
 -0.111   0.156   1.620   0.032   0.000   0.128  -0.004   0.000
  0.010   0.022   0.032   1.462   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.511   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0451: real time    0.0452
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0142: real time    0.0142
    STRESS:  cpu time    0.1444: real time    0.1450
    FORCOR:  cpu time    0.0709: real time    0.0711
    FORHAR:  cpu time    0.0207: real time    0.0208
    MIXING:  cpu time    0.0035: real time    0.0035
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42265

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0176: real time    0.0177

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25404     6.25404     6.25404
  Ewald    8052.29325 -8667.99598  8018.93664    -0.00000     0.00000     0.00000
  Hartree  8048.08869 -7975.95697  8039.67714    -0.00000     0.00000     0.00000
  E(xc)     -79.67665   -80.57950   -79.68301    -0.00000     0.00000     0.00000
  Local  -16319.95053 16388.63415-16284.41744     0.00000    -0.00000     0.00000
  n-local   -36.23518   -43.94343   -36.70362    -0.00000     0.00000     0.21288
  augment     1.21245     2.43474     1.37510     0.00000     0.00000    -0.00000
  Kinetic   328.38061   371.19317   334.98124     0.00000    -0.00000    -1.49182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42738    -0.06798    -0.43152     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06071    -0.02775    -0.01143     0.00000     0.00000     0.00000
  in kB      -0.34158    -0.15613    -0.06430     0.00000     0.00000     0.00000
  external pressure =       -0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.76
      direct lattice vectors                 reciprocal lattice vectors
     2.371409762  0.000000000  0.000000000     0.421690092  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.002639991     0.000000000  0.000000000  0.249835109

  length of vectors
     2.371409762 30.000000000  4.002639991     0.421690092  0.033333333  0.249835109


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.215E+03 -.726E+01   -.676E-07 0.221E+03 0.903E+01   0.112E-17 -.574E+01 -.177E+01   -.111E-13 -.417E-05 -.209E-05
   0.524E-07 0.215E+03 -.726E+01   0.676E-07 -.221E+03 0.903E+01   -.544E-17 0.574E+01 -.177E+01   0.533E-14 0.417E-05 -.209E-05
   0.668E-10 -.172E+03 -.102E+02   -.146E-08 0.177E+03 0.115E+02   -.250E-19 -.542E+01 -.131E+01   -.207E-14 0.677E-06 -.189E-06
   0.224E-07 0.172E+03 -.102E+02   0.146E-08 -.177E+03 0.115E+02   -.466E-19 0.542E+01 -.131E+01   -.187E-14 -.677E-06 -.189E-06
   0.171E-08 -.216E+03 0.129E+02   -.713E-07 0.240E+03 -.206E+02   -.197E-17 -.235E+02 0.763E+01   -.135E-13 0.123E-04 -.371E-05
   0.165E-06 0.216E+03 0.129E+02   0.713E-07 -.240E+03 -.206E+02   0.311E-17 0.235E+02 0.763E+01   0.258E-14 -.123E-04 -.371E-05
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.512E-05 -.910E+01   0.428E-14 0.568E-13 -.355E-14   -.325E-17 -.711E-14 0.910E+01   -.206E-13 0.820E-11 -.120E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38648      2.33702        -0.000000      0.007573      0.000319
      1.18570     29.61352      0.33570        -0.000000     -0.007573      0.000319
      0.00000      1.47080      2.59272        -0.000000      0.007665     -0.012582
      1.18570     28.52920      0.59140        -0.000000     -0.007665     -0.012582
      0.00000      0.27533      0.86168         0.000000      0.001580      0.012263
      1.18570     29.72467      2.86300         0.000000     -0.001580      0.012263
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000312


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35064534 eV

  energy  without entropy=      -41.35064534  energy(sigma->0) =      -41.35064534
  enthalpy is  TOTEN    =       -41.35046761 eV   P V=        0.00017773

 d Force =-0.2916831E-05[-0.359E-05,-0.224E-05]  d Energy = 0.1187789E-05-0.410E-05
 d Force = 0.7627676E-01[ 0.763E-01, 0.763E-01]  d Ewald  =-0.7099830E+00 0.786E+00


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


    POTLOK:  cpu time    0.0673: real time    0.0676


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




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


    WAVPRE:  cpu time    0.0288: real time    0.0296
    FEWALD:  cpu time    0.0005: real time    0.0005
    GENKIN:  cpu time    0.0214: real time    0.0214
    ORTHCH:  cpu time    0.0093: real time    0.0093
     LOOP+:  cpu time    2.7812: real time    2.8052


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


    POTLOK:  cpu time    0.0676: real time    0.0684
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.2613: real time    0.2632
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0452
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3779: real time    0.3808

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.1906979E-04  (-0.1602524E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6971270 magnetization 

 Broyden mixing:
  rms(total) = 0.99695E-03    rms(broyden)= 0.99663E-03
  rms(prec ) = 0.10116E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25419144
  Ewald energy   TEWEN  =      7403.47034222
  -Hartree energ DENC   =     -8112.02674069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13077237
  PAW double counting   =      1782.26972057    -1786.54734082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85557953
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92801817 eV

  energy without entropy =      -40.92801817  energy(sigma->0) =      -40.92801817


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




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


    POTLOK:  cpu time    0.0650: real time    0.0655
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3118: real time    0.3144
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0454
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4265: real time    0.4299

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.1803082E-05  (-0.2706505E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6971218 magnetization 

 Broyden mixing:
  rms(total) = 0.56529E-03    rms(broyden)= 0.56527E-03
  rms(prec ) = 0.57510E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1292
  1.1292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25419144
  Ewald energy   TEWEN  =      7403.47034222
  -Hartree energ DENC   =     -8112.03676113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13118470
  PAW double counting   =      1782.35650718    -1786.63419598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.84590467
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92801997 eV

  energy without entropy =      -40.92801997  energy(sigma->0) =      -40.92801997


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




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


    POTLOK:  cpu time    0.0652: real time    0.0657
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.3265: real time    0.3279
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4409: real time    0.4429

 eigenvalue-minimisations  :   564
 total energy-change (2. order) : 0.1206099E-06  (-0.1100361E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6971282 magnetization 

 Broyden mixing:
  rms(total) = 0.31600E-03    rms(broyden)= 0.31600E-03
  rms(prec ) = 0.32079E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5791
  0.9989  2.1593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25419144
  Ewald energy   TEWEN  =      7403.47034222
  -Hartree energ DENC   =     -8112.03847335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13123049
  PAW double counting   =      1782.45356119    -1786.73131809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.84417001
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92801985 eV

  energy without entropy =      -40.92801985  energy(sigma->0) =      -40.92801985


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




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


    POTLOK:  cpu time    0.0643: real time    0.0648
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2914: real time    0.2926
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4053: real time    0.4071

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.2565685E-08  (-0.2587270E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6971305 magnetization 

 Broyden mixing:
  rms(total) = 0.58491E-04    rms(broyden)= 0.58491E-04
  rms(prec ) = 0.59412E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5081
  2.4067  1.0588  1.0588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25419144
  Ewald energy   TEWEN  =      7403.47034222
  -Hartree energ DENC   =     -8112.04143330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13132283
  PAW double counting   =      1782.55956524    -1786.83741167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.84121288
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92801985 eV

  energy without entropy =      -40.92801985  energy(sigma->0) =      -40.92801985


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




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


    POTLOK:  cpu time    0.0642: real time    0.0648
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2927: real time    0.2941
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3579: real time    0.3599

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.1975650E-08  (-0.2774862E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6971305 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25419144
  Ewald energy   TEWEN  =      7403.47034222
  -Hartree energ DENC   =     -8112.04240877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13135303
  PAW double counting   =      1782.57875585    -1786.85661479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.84025511
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92801985 eV

  energy without entropy =      -40.92801985  energy(sigma->0) =      -40.92801985


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




 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 -60.2189       2 -60.2189       3 -40.9974       4 -40.9974       5 -73.0076
       6 -73.0076
 
 
 
 E-fermi :  -3.7885     XC(G=0):  -1.8188     alpha+bet : -1.5081


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2252      2.00000
      2     -20.9505      2.00000
      3     -18.1524      2.00000
      4     -13.7037      2.00000
      5     -11.3164      2.00000
      6     -10.1099      2.00000
      7      -8.9261      2.00000
      8      -6.8923      2.00000
      9      -4.7504      2.00000
     10      -3.9094      2.00000
     11       0.3449      0.00000
     12       0.5185      0.00000
     13       1.2796      0.00000
     14       1.5045      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9201      2.00000
      2     -20.7140      2.00000
      3     -17.9216      2.00000
      4     -13.3998      2.00000
      5     -11.4964      2.00000
      6     -11.1501      2.00000
      7      -9.1184      2.00000
      8      -8.0925      2.00000
      9      -4.7691      2.00000
     10      -3.8372      2.00000
     11       0.7075      0.00000
     12       0.7973      0.00000
     13       1.6910      0.00000
     14       1.9186      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0148      2.00000
      2     -20.1112      2.00000
      3     -17.3758      2.00000
      4     -13.9423      2.00000
      5     -12.5021      2.00000
      6     -11.3004      2.00000
      7     -10.2519      2.00000
      8      -9.5832      2.00000
      9      -4.9188      2.00000
     10      -3.9240      2.00000
     11       1.2208      0.00000
     12       1.7357      0.00000
     13       1.7572      0.00000
     14       2.9294      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5505      2.00000
      2     -20.0221      2.00000
      3     -17.0543      2.00000
      4     -14.6596      2.00000
      5     -13.5495      2.00000
      6     -11.6613      2.00000
      7     -11.1952      2.00000
      8      -9.4854      2.00000
      9      -5.3004      2.00000
     10      -4.4850      2.00000
     11       1.3300      0.00000
     12       3.1667      0.00000
     13       3.2988      0.00000
     14       4.9993      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6656      2.00000
      2     -21.6656      2.00000
      3     -15.7454      2.00000
      4     -15.7454      2.00000
      5     -13.3703      2.00000
      6     -13.3703      2.00000
      7      -9.8930      2.00000
      8      -9.8930      2.00000
      9      -5.2412      2.00000
     10      -5.2412      2.00000
     11       2.7004      0.00000
     12       2.7004      0.00000
     13       5.0202      0.00000
     14       5.0202      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.8010      2.00000
      2     -22.6072      2.00000
      3     -16.3109      2.00000
      4     -12.8907      2.00000
      5     -12.3079      2.00000
      6      -9.7534      2.00000
      7      -8.8616      2.00000
      8      -7.5372      2.00000
      9      -5.3216      2.00000
     10      -4.4503      2.00000
     11       0.7693      0.00000
     12       0.9586      0.00000
     13       1.8550      0.00000
     14       2.0640      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4984      2.00000
      2     -22.3350      2.00000
      3     -16.1492      2.00000
      4     -12.6281      2.00000
      5     -12.1820      2.00000
      6     -11.0782      2.00000
      7      -9.1782      2.00000
      8      -8.5668      2.00000
      9      -5.1748      2.00000
     10      -4.3794      2.00000
     11       1.1478      0.00000
     12       1.2314      0.00000
     13       2.2664      0.00000
     14       2.4894      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6026      2.00000
      2     -21.5651      2.00000
      3     -16.0827      2.00000
      4     -13.3015      2.00000
      5     -12.6390      2.00000
      6     -11.7171      2.00000
      7     -10.6164      2.00000
      8      -9.1693      2.00000
      9      -5.0478      2.00000
     10      -4.4464      2.00000
     11       1.4672      0.00000
     12       2.1978      0.00000
     13       2.7453      0.00000
     14       3.5230      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1659      2.00000
      2     -20.6700      2.00000
      3     -17.3550      2.00000
      4     -14.9264      2.00000
      5     -13.2807      2.00000
      6     -10.9482      2.00000
      7     -10.5740      2.00000
      8      -9.4878      2.00000
      9      -5.3326      2.00000
     10      -4.9615      2.00000
     11       1.6856      0.00000
     12       3.6215      0.00000
     13       3.6820      0.00000
     14       5.0563      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4126      2.00000
      2     -21.4126      2.00000
      3     -17.0459      2.00000
      4     -17.0459      2.00000
      5     -12.0836      2.00000
      6     -12.0836      2.00000
      7      -9.6022      2.00000
      8      -9.6022      2.00000
      9      -5.5377      2.00000
     10      -5.5377      2.00000
     11       3.0045      0.00000
     12       3.0045      0.00000
     13       4.8339      0.00000
     14       4.8339      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5536      2.00000
      2     -24.5536      2.00000
      3     -14.1278      2.00000
      4     -14.1278      2.00000
      5     -10.5354      2.00000
      6     -10.5354      2.00000
      7      -8.7750      2.00000
      8      -8.7750      2.00000
      9      -5.4453      2.00000
     10      -5.4453      2.00000
     11       2.0992      0.00000
     12       2.0992      0.00000
     13       2.6802      0.00000
     14       2.6802      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2600      2.00000
      2     -24.2600      2.00000
      3     -14.0055      2.00000
      4     -14.0055      2.00000
      5     -10.6748      2.00000
      6     -10.6748      2.00000
      7      -9.7658      2.00000
      8      -9.7658      2.00000
      9      -5.3261      2.00000
     10      -5.3261      2.00000
     11       2.4478      0.00000
     12       2.4478      0.00000
     13       3.0214      0.00000
     14       3.0214      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3992      2.00000
      2     -23.3992      2.00000
      3     -14.4139      2.00000
      4     -14.4139      2.00000
      5     -11.9841      2.00000
      6     -11.9841      2.00000
      7      -9.7728      2.00000
      8      -9.7728      2.00000
      9      -5.2228      2.00000
     10      -5.2228      2.00000
     11       2.6788      0.00000
     12       2.6788      0.00000
     13       3.7972      0.00000
     14       3.7972      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0813      2.00000
      2     -22.0813      2.00000
      3     -16.5648      2.00000
      4     -16.5648      2.00000
      5     -11.6485      2.00000
      6     -11.6485      2.00000
      7      -9.4507      2.00000
      8      -9.4507      2.00000
      9      -5.4214      2.00000
     10      -5.4214      2.00000
     11       2.5022      0.00000
     12       2.5022      0.00000
     13       4.3325      0.00000
     14       4.3325      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0759      2.00000
      2     -21.0759      2.00000
      3     -17.9999      2.00000
      4     -17.9999      2.00000
      5     -11.2071      2.00000
      6     -11.2071      2.00000
      7      -9.3849      2.00000
      8      -9.3849      2.00000
      9      -5.6169      2.00000
     10      -5.6169      2.00000
     11       2.4391      0.00000
     12       2.4391      0.00000
     13       4.6564      0.00000
     14       4.6564      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.739   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.226   0.010   0.000
  0.005   0.007  -0.005   8.739   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.357  -3.264  -0.111   0.010   0.000  -0.040  -0.005   0.000
 -3.264   1.548   0.156   0.022   0.000   0.030   0.005   0.000
 -0.111   0.156   1.621   0.032   0.000   0.128  -0.004   0.000
  0.010   0.022   0.032   1.462   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.511   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0453: real time    0.0454
    FORLOC:  cpu time    0.0071: real time    0.0072
    FORNL :  cpu time    0.0143: real time    0.0145
    STRESS:  cpu time    0.1443: real time    0.1448
    FORCOR:  cpu time    0.0706: real time    0.0708
    FORHAR:  cpu time    0.0208: real time    0.0209
    MIXING:  cpu time    0.0034: real time    0.0035
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42265

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0177: real time    0.0179

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25419     6.25419     6.25419
  Ewald    8052.56965 -8668.21592  8019.11634    -0.00000     0.00000    -0.00000
  Hartree  8048.33397 -7976.17269  8039.88396    -0.00000     0.00000     0.00000
  E(xc)     -79.67826   -80.58121   -79.68494    -0.00000     0.00000     0.00000
  Local  -16320.46606 16389.07297-16284.80792     0.00000    -0.00000     0.00000
  n-local   -36.24075   -43.94865   -36.70725    -0.00000     0.00000     0.21276
  augment     1.21249     2.43483     1.37522     0.00000    -0.00000    -0.00000
  Kinetic   328.39682   371.20271   334.99022     0.00000    -0.00000    -1.49236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42738    -0.06800    -0.43153     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04534    -0.02176    -0.01171     0.00000     0.00000     0.00000
  in kB      -0.25514    -0.12242    -0.06587     0.00000     0.00000     0.00000
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.75
      direct lattice vectors                 reciprocal lattice vectors
     2.371216967  0.000000000  0.000000000     0.421724378  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.002868767     0.000000000  0.000000000  0.249820831

  length of vectors
     2.371216967 30.000000000  4.002868767     0.421724378  0.033333333  0.249820831


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.215E+03 -.725E+01   -.676E-07 0.221E+03 0.902E+01   -.385E-17 -.574E+01 -.177E+01   0.770E-15 0.957E-04 0.392E-04
   0.524E-07 0.215E+03 -.725E+01   0.676E-07 -.221E+03 0.902E+01   -.238E-17 0.574E+01 -.177E+01   -.915E-14 -.957E-04 0.392E-04
   0.668E-10 -.172E+03 -.102E+02   -.146E-08 0.177E+03 0.115E+02   0.929E-20 -.543E+01 -.131E+01   0.102E-13 0.198E-04 -.143E-05
   0.224E-07 0.172E+03 -.102E+02   0.146E-08 -.177E+03 0.115E+02   -.245E-19 0.543E+01 -.131E+01   -.287E-14 -.198E-04 -.143E-05
   0.171E-08 -.216E+03 0.129E+02   -.713E-07 0.240E+03 -.205E+02   -.214E-17 -.235E+02 0.762E+01   0.256E-13 -.236E-03 0.198E-03
   0.165E-06 0.216E+03 0.129E+02   0.713E-07 -.240E+03 -.205E+02   0.223E-17 0.235E+02 0.762E+01   -.602E-13 0.236E-03 0.198E-03
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.513E-05 -.909E+01   -.171E-13 0.000E+00 0.000E+00   -.615E-17 -.355E-14 0.909E+01   -.356E-13 -.241E-10 0.472E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38659      2.33732        -0.000000      0.005010      0.000241
      1.18561     29.61341      0.33588        -0.000000     -0.005010      0.000241
      0.00000      1.47095      2.59241        -0.000000      0.010256     -0.010276
      1.18561     28.52905      0.59098        -0.000000     -0.010256     -0.010276
      0.00000      0.27508      0.86202         0.000000      0.001991      0.010035
      1.18561     29.72492      2.86345         0.000000     -0.001991      0.010035
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000325


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35066896 eV

  energy  without entropy=      -41.35066896  energy(sigma->0) =      -41.35066896
  enthalpy is  TOTEN    =       -41.35049123 eV   P V=        0.00017773

 d Force = 0.1994218E-04[ 0.183E-04, 0.216E-04]  d Energy = 0.2362640E-04-0.368E-05
 d Force =-0.3980319E-01[-0.397E-01,-0.399E-01]  d Ewald  =-0.2361641E+00 0.196E+00


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


    POTLOK:  cpu time    0.0649: real time    0.0653


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000024  1 .order   -0.000024   -0.000026   -0.000021
  (g-gl).g = 0.146E-04      g.g   = 0.144E-04  gl.gl    = 0.274E-04
 g(Force)  = 0.825E-05   g(Stress)= 0.618E-05 ortho     =-0.649E-08
 gamma     =   0.53181
 trial     =   1.79550
 opt step  =   7.18200  (harmonic =  10.11074) maximal distance =0.00114222
 next E    =   -41.350541   (d E  =  -0.00007)


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


    WAVPRE:  cpu time    0.0286: real time    0.0294
    FEWALD:  cpu time    0.0009: real time    0.0009
    GENKIN:  cpu time    0.0214: real time    0.0214
    ORTHCH:  cpu time    0.0094: real time    0.0094
     LOOP+:  cpu time    2.4671: real time    2.4828


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


    POTLOK:  cpu time    0.0646: real time    0.0653
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2615: real time    0.2625
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0455
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3762: real time    0.3781

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.1977793E-04  (-0.1442942E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973859 magnetization 

 Broyden mixing:
  rms(total) = 0.29841E-02    rms(broyden)= 0.29831E-02
  rms(prec ) = 0.30280E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25464491
  Ewald energy   TEWEN  =      7404.17866230
  -Hartree energ DENC   =     -8112.69548725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13462044
  PAW double counting   =      1782.58177491    -1786.85963041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.89924081
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92803963 eV

  energy without entropy =      -40.92803963  energy(sigma->0) =      -40.92803963


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




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


    POTLOK:  cpu time    0.0653: real time    0.0657
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3162: real time    0.3174
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0033: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4313: real time    0.4331

 eigenvalue-minimisations  :   548
 total energy-change (2. order) :-0.1675032E-04  (-0.2439287E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973719 magnetization 

 Broyden mixing:
  rms(total) = 0.16916E-02    rms(broyden)= 0.16916E-02
  rms(prec ) = 0.17214E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1517
  1.1517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25464491
  Ewald energy   TEWEN  =      7404.17866230
  -Hartree energ DENC   =     -8112.72600766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13585641
  PAW double counting   =      1782.84891216    -1787.12696556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.86977520
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92805638 eV

  energy without entropy =      -40.92805638  energy(sigma->0) =      -40.92805638


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




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


    POTLOK:  cpu time    0.0637: real time    0.0641
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.3135: real time    0.3153
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0454
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.4283: real time    0.4307

 eigenvalue-minimisations  :   540
 total energy-change (2. order) : 0.1639751E-05  (-0.7544298E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973938 magnetization 

 Broyden mixing:
  rms(total) = 0.92655E-03    rms(broyden)= 0.92655E-03
  rms(prec ) = 0.94059E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6260
  1.0264  2.2257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25464491
  Ewald energy   TEWEN  =      7404.17866230
  -Hartree energ DENC   =     -8112.73168806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13600731
  PAW double counting   =      1783.13980221    -1787.41806350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.86403618
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92805474 eV

  energy without entropy =      -40.92805474  energy(sigma->0) =      -40.92805474


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




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


    POTLOK:  cpu time    0.0632: real time    0.0636
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2953: real time    0.2963
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0454: real time    0.0456
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4088: real time    0.4105

 eigenvalue-minimisations  :   498
 total energy-change (2. order) : 0.3087839E-06  (-0.2555636E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974004 magnetization 

 Broyden mixing:
  rms(total) = 0.15801E-03    rms(broyden)= 0.15801E-03
  rms(prec ) = 0.16080E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5290
  2.4087  1.0891  1.0891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25464491
  Ewald energy   TEWEN  =      7404.17866230
  -Hartree energ DENC   =     -8112.74112562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13628408
  PAW double counting   =      1783.46201235    -1787.74054796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85460076
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92805443 eV

  energy without entropy =      -40.92805443  energy(sigma->0) =      -40.92805443


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




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


    POTLOK:  cpu time    0.0631: real time    0.0637
    SETDIJ:  cpu time    0.0094: real time    0.0094
     EDDAV:  cpu time    0.3153: real time    0.3165
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0463: real time    0.0464
    MIXING:  cpu time    0.0040: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4385: real time    0.4403

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.1274884E-08  (-0.3128864E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973895 magnetization 

 Broyden mixing:
  rms(total) = 0.75340E-04    rms(broyden)= 0.75339E-04
  rms(prec ) = 0.76728E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4525
  2.4648  1.4047  1.1393  0.8012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25464491
  Ewald energy   TEWEN  =      7404.17866230
  -Hartree energ DENC   =     -8112.74411229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13636661
  PAW double counting   =      1783.51027645    -1787.78884335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85166534
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92805443 eV

  energy without entropy =      -40.92805443  energy(sigma->0) =      -40.92805443


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




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


    POTLOK:  cpu time    0.0629: real time    0.0633
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    0.2686: real time    0.2694
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3370: real time    0.3382

 eigenvalue-minimisations  :   446
 total energy-change (2. order) :-0.2916522E-08  (-0.2162570E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973895 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25464491
  Ewald energy   TEWEN  =      7404.17866230
  -Hartree energ DENC   =     -8112.74552937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13638364
  PAW double counting   =      1783.51844310    -1787.79700192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85027337
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92805444 eV

  energy without entropy =      -40.92805444  energy(sigma->0) =      -40.92805444


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




 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 -60.2179       2 -60.2179       3 -40.9989       4 -40.9989       5 -73.0061
       6 -73.0061
 
 
 
 E-fermi :  -3.7874     XC(G=0):  -1.8247     alpha+bet : -1.5082


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2263      2.00000
      2     -20.9538      2.00000
      3     -18.1566      2.00000
      4     -13.7023      2.00000
      5     -11.3207      2.00000
      6     -10.1068      2.00000
      7      -8.9284      2.00000
      8      -6.8913      2.00000
      9      -4.7438      2.00000
     10      -3.9116      2.00000
     11       0.3439      0.00000
     12       0.5150      0.00000
     13       1.2716      0.00000
     14       1.5006      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9211      2.00000
      2     -20.7170      2.00000
      3     -17.9256      2.00000
      4     -13.3982      2.00000
      5     -11.4939      2.00000
      6     -11.1540      2.00000
      7      -9.1202      2.00000
      8      -8.0924      2.00000
      9      -4.7629      2.00000
     10      -3.8393      2.00000
     11       0.7065      0.00000
     12       0.7947      0.00000
     13       1.6833      0.00000
     14       1.9146      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0154      2.00000
      2     -20.1131      2.00000
      3     -17.3791      2.00000
      4     -13.9416      2.00000
      5     -12.5003      2.00000
      6     -11.3019      2.00000
      7     -10.2533      2.00000
      8      -9.5856      2.00000
      9      -4.9135      2.00000
     10      -3.9253      2.00000
     11       1.2232      0.00000
     12       1.7355      0.00000
     13       1.7562      0.00000
     14       2.9223      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5504      2.00000
      2     -20.0211      2.00000
      3     -17.0575      2.00000
      4     -14.6618      2.00000
      5     -13.5512      2.00000
      6     -11.6629      2.00000
      7     -11.1930      2.00000
      8      -9.4866      2.00000
      9      -5.2966      2.00000
     10      -4.4853      2.00000
     11       1.3311      0.00000
     12       3.1689      0.00000
     13       3.2999      0.00000
     14       4.9933      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6645      2.00000
      2     -21.6645      2.00000
      3     -15.7484      2.00000
      4     -15.7484      2.00000
      5     -13.3724      2.00000
      6     -13.3724      2.00000
      7      -9.8914      2.00000
      8      -9.8914      2.00000
      9      -5.2402      2.00000
     10      -5.2401      2.00000
     11       2.7013      0.00000
     12       2.7013      0.00000
     13       5.0257      0.00000
     14       5.0257      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.8023      2.00000
      2     -22.6099      2.00000
      3     -16.3150      2.00000
      4     -12.8906      2.00000
      5     -12.3111      2.00000
      6      -9.7505      2.00000
      7      -8.8648      2.00000
      8      -7.5356      2.00000
      9      -5.3183      2.00000
     10      -4.4512      2.00000
     11       0.7681      0.00000
     12       0.9556      0.00000
     13       1.8470      0.00000
     14       2.0598      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4996      2.00000
      2     -22.3375      2.00000
      3     -16.1529      2.00000
      4     -12.6279      2.00000
      5     -12.1847      2.00000
      6     -11.0760      2.00000
      7      -9.1799      2.00000
      8      -8.5674      2.00000
      9      -5.1714      2.00000
     10      -4.3801      2.00000
     11       1.1466      0.00000
     12       1.2293      0.00000
     13       2.2586      0.00000
     14       2.4847      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6033      2.00000
      2     -21.5669      2.00000
      3     -16.0840      2.00000
      4     -13.3026      2.00000
      5     -12.6389      2.00000
      6     -11.7164      2.00000
      7     -10.6195      2.00000
      8      -9.1715      2.00000
      9      -5.0436      2.00000
     10      -4.4464      2.00000
     11       1.4678      0.00000
     12       2.1975      0.00000
     13       2.7434      0.00000
     14       3.5157      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1660      2.00000
      2     -20.6701      2.00000
      3     -17.3556      2.00000
      4     -14.9268      2.00000
      5     -13.2842      2.00000
      6     -10.9513      2.00000
      7     -10.5731      2.00000
      8      -9.4895      2.00000
      9      -5.3279      2.00000
     10      -4.9603      2.00000
     11       1.6852      0.00000
     12       3.6223      0.00000
     13       3.6826      0.00000
     14       5.0583      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4117      2.00000
      2     -21.4117      2.00000
      3     -17.0475      2.00000
      4     -17.0475      2.00000
      5     -12.0868      2.00000
      6     -12.0868      2.00000
      7      -9.6022      2.00000
      8      -9.6022      2.00000
      9      -5.5347      2.00000
     10      -5.5347      2.00000
     11       3.0038      0.00000
     12       3.0038      0.00000
     13       4.8363      0.00000
     14       4.8363      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5555      2.00000
      2     -24.5555      2.00000
      3     -14.1306      2.00000
      4     -14.1306      2.00000
      5     -10.5384      2.00000
      6     -10.5384      2.00000
      7      -8.7727      2.00000
      8      -8.7727      2.00000
      9      -5.4442      2.00000
     10      -5.4442      2.00000
     11       2.0985      0.00000
     12       2.0985      0.00000
     13       2.6803      0.00000
     14       2.6803      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2617      2.00000
      2     -24.2617      2.00000
      3     -14.0078      2.00000
      4     -14.0078      2.00000
      5     -10.6762      2.00000
      6     -10.6762      2.00000
      7      -9.7658      2.00000
      8      -9.7658      2.00000
      9      -5.3248      2.00000
     10      -5.3248      2.00000
     11       2.4471      0.00000
     12       2.4471      0.00000
     13       3.0189      0.00000
     14       3.0189      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.4004      2.00000
      2     -23.4004      2.00000
      3     -14.4133      2.00000
      4     -14.4133      2.00000
      5     -11.9866      2.00000
      6     -11.9866      2.00000
      7      -9.7751      2.00000
      8      -9.7751      2.00000
      9      -5.2205      2.00000
     10      -5.2205      2.00000
     11       2.6803      0.00000
     12       2.6803      0.00000
     13       3.7964      0.00000
     14       3.7964      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0816      2.00000
      2     -22.0816      2.00000
      3     -16.5645      2.00000
      4     -16.5645      2.00000
      5     -11.6519      2.00000
      6     -11.6519      2.00000
      7      -9.4527      2.00000
      8      -9.4527      2.00000
      9      -5.4177      2.00000
     10      -5.4177      2.00000
     11       2.5028      0.00000
     12       2.5028      0.00000
     13       4.3336      0.00000
     14       4.3336      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0751      2.00000
      2     -21.0751      2.00000
      3     -18.0009      2.00000
      4     -18.0009      2.00000
      5     -11.2105      2.00000
      6     -11.2105      2.00000
      7      -9.3866      2.00000
      8      -9.3866      2.00000
      9      -5.6125      2.00000
     10      -5.6125      2.00000
     11       2.4383      0.00000
     12       2.4383      0.00000
     13       4.6574      0.00000
     14       4.6574      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.225   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.361  -3.267  -0.111   0.011   0.000  -0.040  -0.005   0.000
 -3.267   1.549   0.156   0.022   0.000   0.030   0.005   0.000
 -0.111   0.156   1.621   0.031   0.000   0.128  -0.004   0.000
  0.011   0.022   0.031   1.462   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.512   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0453: real time    0.0454
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0143: real time    0.0143
    STRESS:  cpu time    0.1442: real time    0.1447
    FORCOR:  cpu time    0.0707: real time    0.0709
    FORHAR:  cpu time    0.0207: real time    0.0208
    MIXING:  cpu time    0.0056: real time    0.0056
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42266

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0178: real time    0.0183

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25464     6.25464     6.25464
  Ewald    8053.39867 -8668.87573  8019.65545    -0.00000     0.00000    -0.00000
  Hartree  8049.06916 -7976.81942  8040.50364    -0.00000     0.00000     0.00000
  E(xc)     -79.68308   -80.58633   -79.69077    -0.00000     0.00000     0.00000
  Local  -16322.01198 16390.38864-16285.97869     0.00000    -0.00000     0.00000
  n-local   -36.25733   -43.96415   -36.71806    -0.00000     0.00000     0.21240
  augment     1.21257     2.43509     1.37555    -0.00000     0.00000     0.00000
  Kinetic   328.44516   371.23085   335.01709     0.00000    -0.00000    -1.49397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42739    -0.06805    -0.43157     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00044    -0.00446    -0.01271     0.00000     0.00000     0.00000
  in kB       0.00247    -0.02507    -0.07153     0.00000     0.00000     0.00000
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.73
      direct lattice vectors                 reciprocal lattice vectors
     2.370638582  0.000000000  0.000000000     0.421827269  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.003555096     0.000000000  0.000000000  0.249778004

  length of vectors
     2.370638582 30.000000000  4.003555096     0.421827269  0.033333333  0.249778004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.215E+03 -.722E+01   -.676E-07 0.221E+03 0.899E+01   -.866E-17 -.575E+01 -.177E+01   0.162E-13 0.463E-04 0.967E-05
   0.524E-07 0.215E+03 -.722E+01   0.676E-07 -.221E+03 0.899E+01   0.114E-16 0.575E+01 -.177E+01   -.157E-12 -.463E-04 0.967E-05
   0.667E-10 -.172E+03 -.102E+02   -.145E-08 0.177E+03 0.115E+02   -.175E-19 -.543E+01 -.130E+01   0.140E-13 0.116E-03 -.371E-05
   0.224E-07 0.172E+03 -.102E+02   0.145E-08 -.177E+03 0.115E+02   0.693E-20 0.543E+01 -.130E+01   -.140E-13 -.116E-03 -.371E-05
   0.171E-08 -.216E+03 0.129E+02   -.713E-07 0.239E+03 -.205E+02   -.285E-17 -.235E+02 0.760E+01   0.362E-13 -.881E-04 0.187E-03
   0.165E-06 0.216E+03 0.129E+02   0.713E-07 -.239E+03 -.205E+02   0.188E-17 0.235E+02 0.760E+01   0.176E-12 0.881E-04 0.187E-03
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.515E-05 -.906E+01   -.116E-13 0.000E+00 -.711E-14   0.180E-17 0.000E+00 0.906E+01   0.716E-13 -.526E-10 0.386E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38690      2.33822        -0.000000     -0.002659      0.000027
      1.18532     29.61310      0.33644        -0.000000      0.002659      0.000027
      0.00000      1.47141      2.59150        -0.000000      0.017923     -0.003398
      1.18532     28.52859      0.58973        -0.000000     -0.017923     -0.003398
      0.00000      0.27432      0.86302         0.000000      0.003212      0.003370
      1.18532     29.72568      2.86480         0.000000     -0.003212      0.003370
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000321


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35071217 eV

  energy  without entropy=      -41.35071217  energy(sigma->0) =      -41.35071217
  enthalpy is  TOTEN    =       -41.35053446 eV   P V=        0.00017771

 d Force = 0.3987095E-04[ 0.249E-04, 0.548E-04]  d Energy = 0.4322236E-04-0.335E-05
 d Force =-0.1186908E+00[-0.118E+00,-0.119E+00]  d Ewald  =-0.7083201E+00 0.590E+00


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


    POTLOK:  cpu time    0.0653: real time    0.0655


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




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


    WAVPRE:  cpu time    0.0288: real time    0.0296
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0216: real time    0.0216
    ORTHCH:  cpu time    0.0093: real time    0.0093
     LOOP+:  cpu time    2.8811: real time    2.8945


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


    POTLOK:  cpu time    0.0646: real time    0.0655
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2613: real time    0.2621
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3759: real time    0.3777

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.1131899E-03  (-0.5773177E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6979011 magnetization 

 Broyden mixing:
  rms(total) = 0.59578E-02    rms(broyden)= 0.59559E-02
  rms(prec ) = 0.60459E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25555361
  Ewald energy   TEWEN  =      7405.59451650
  -Hartree energ DENC   =     -8114.05187961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14286196
  PAW double counting   =      1783.51687654    -1787.79542090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.96706562
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92794124 eV

  energy without entropy =      -40.92794124  energy(sigma->0) =      -40.92794124


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




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


    POTLOK:  cpu time    0.0645: real time    0.0650
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.3219: real time    0.3228
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0461: real time    0.0462
    MIXING:  cpu time    0.0033: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4372: real time    0.4387

 eigenvalue-minimisations  :   542
 total energy-change (2. order) :-0.6768794E-04  (-0.9701106E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6978831 magnetization 

 Broyden mixing:
  rms(total) = 0.33788E-02    rms(broyden)= 0.33787E-02
  rms(prec ) = 0.34379E-02
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25555361
  Ewald energy   TEWEN  =      7405.59451650
  -Hartree energ DENC   =     -8114.11272652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14531353
  PAW double counting   =      1784.06168490    -1788.34062108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.90834615
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92800893 eV

  energy without entropy =      -40.92800893  energy(sigma->0) =      -40.92800893


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




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


    POTLOK:  cpu time    0.0672: real time    0.0676
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3130: real time    0.3140
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0454
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4298: real time    0.4315

 eigenvalue-minimisations  :   540
 total energy-change (2. order) : 0.7199312E-05  (-0.3324321E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6979223 magnetization 

 Broyden mixing:
  rms(total) = 0.18467E-02    rms(broyden)= 0.18467E-02
  rms(prec ) = 0.18748E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6058
  1.0125  2.1991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25555361
  Ewald energy   TEWEN  =      7405.59451650
  -Hartree energ DENC   =     -8114.12440114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14563111
  PAW double counting   =      1784.63974098    -1788.91910541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.89655367
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92800173 eV

  energy without entropy =      -40.92800173  energy(sigma->0) =      -40.92800173


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




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


    POTLOK:  cpu time    0.0636: real time    0.0640
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2956: real time    0.2964
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0453
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4091: real time    0.4105

 eigenvalue-minimisations  :   510
 total energy-change (2. order) : 0.1642316E-05  (-0.9957914E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6979335 magnetization 

 Broyden mixing:
  rms(total) = 0.32844E-03    rms(broyden)= 0.32844E-03
  rms(prec ) = 0.33371E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5139
  2.4077  1.0670  1.0670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25555361
  Ewald energy   TEWEN  =      7405.59451650
  -Hartree energ DENC   =     -8114.14374397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14619813
  PAW double counting   =      1785.26369541    -1789.54359952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.87723654
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92800009 eV

  energy without entropy =      -40.92800009  energy(sigma->0) =      -40.92800009


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




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


    POTLOK:  cpu time    0.0639: real time    0.0644
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3156: real time    0.3166
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4292: real time    0.4308

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.4910521E-07  (-0.1193191E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6979124 magnetization 

 Broyden mixing:
  rms(total) = 0.15636E-03    rms(broyden)= 0.15635E-03
  rms(prec ) = 0.15927E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4598
  2.4666  1.4257  1.1337  0.8130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25555361
  Ewald energy   TEWEN  =      7405.59451650
  -Hartree energ DENC   =     -8114.14984034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14636064
  PAW double counting   =      1785.36540729    -1789.64537908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.87123504
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92800014 eV

  energy without entropy =      -40.92800014  energy(sigma->0) =      -40.92800014


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0634: real time    0.0639
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.3294: real time    0.3304
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4426: real time    0.4442

 eigenvalue-minimisations  :   556
 total energy-change (2. order) :-0.1549438E-07  (-0.1000516E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6979077 magnetization 

 Broyden mixing:
  rms(total) = 0.77242E-04    rms(broyden)= 0.77241E-04
  rms(prec ) = 0.79404E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5684
  2.2876  2.2876  0.8895  1.1886  1.1886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25555361
  Ewald energy   TEWEN  =      7405.59451650
  -Hartree energ DENC   =     -8114.15297065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14639760
  PAW double counting   =      1785.38274286    -1789.66269687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.86815949
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92800015 eV

  energy without entropy =      -40.92800015  energy(sigma->0) =      -40.92800015


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0647: real time    0.0651
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2789: real time    0.2799
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3933: real time    0.3948

 eigenvalue-minimisations  :   450
 total energy-change (2. order) :-0.4386720E-07  (-0.3881077E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6979124 magnetization 

 Broyden mixing:
  rms(total) = 0.22397E-04    rms(broyden)= 0.22397E-04
  rms(prec ) = 0.25094E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4590
  2.5456  2.1370  1.1048  1.1048  0.8300  1.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25555361
  Ewald energy   TEWEN  =      7405.59451650
  -Hartree energ DENC   =     -8114.15588487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14637474
  PAW double counting   =      1785.37593966    -1789.65586829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.86524783
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92800020 eV

  energy without entropy =      -40.92800020  energy(sigma->0) =      -40.92800020


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0643: real time    0.0647
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2525: real time    0.2537
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3671: real time    0.3687

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.1929266E-07  (-0.4675187E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6979110 magnetization 

 Broyden mixing:
  rms(total) = 0.95374E-05    rms(broyden)= 0.95373E-05
  rms(prec ) = 0.13035E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5345
  2.3339  2.3339  1.9175  0.8583  1.0672  1.1153  1.1153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25555361
  Ewald energy   TEWEN  =      7405.59451650
  -Hartree energ DENC   =     -8114.15752275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14639723
  PAW double counting   =      1785.37890392    -1789.65883541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.86362960
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92800022 eV

  energy without entropy =      -40.92800022  energy(sigma->0) =      -40.92800022


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0629: real time    0.0734
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2261: real time    0.2268
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0455
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3389: real time    0.3504

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.5090465E-07  (-0.3632955E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6979103 magnetization 

 Broyden mixing:
  rms(total) = 0.59651E-05    rms(broyden)= 0.59650E-05
  rms(prec ) = 0.86672E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5531
  2.8347  2.4960  1.9059  1.0856  1.0856  1.1774  0.8683  0.9715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25555361
  Ewald energy   TEWEN  =      7405.59451650
  -Hartree energ DENC   =     -8114.16031329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14641211
  PAW double counting   =      1785.37429257    -1789.65422008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.86085796
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92800027 eV

  energy without entropy =      -40.92800027  energy(sigma->0) =      -40.92800027


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0643: real time    0.0647
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2558: real time    0.2565
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0780: real time    0.0782
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4027: real time    0.4040

 eigenvalue-minimisations  :   378
 total energy-change (2. order) :-0.3631453E-07  (-0.1421717E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6979103 magnetization 

 Broyden mixing:
  rms(total) = 0.36680E-05    rms(broyden)= 0.36680E-05
  rms(prec ) = 0.58106E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6293
  3.2178  2.4786  1.9289  1.9289  1.1190  1.1190  0.8627  1.0041  1.0041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25555361
  Ewald energy   TEWEN  =      7405.59451650
  -Hartree energ DENC   =     -8114.16228414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14641917
  PAW double counting   =      1785.37312869    -1789.65305496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85889544
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92800030 eV

  energy without entropy =      -40.92800030  energy(sigma->0) =      -40.92800030


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0643: real time    0.0648
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2261: real time    0.2267
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0454
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3413: real time    0.3427

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.5464244E-07  (-0.3716615E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6979108 magnetization 

 Broyden mixing:
  rms(total) = 0.42500E-05    rms(broyden)= 0.42500E-05
  rms(prec ) = 0.48457E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8878
  5.6559  2.6221  2.3492  1.8554  1.1257  1.1257  1.3110  0.8600  1.0136  0.9589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25555361
  Ewald energy   TEWEN  =      7405.59451650
  -Hartree energ DENC   =     -8114.16510666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14642781
  PAW double counting   =      1785.37164216    -1789.65156908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85608098
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92800036 eV

  energy without entropy =      -40.92800036  energy(sigma->0) =      -40.92800036


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0658: real time    0.0662
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2540: real time    0.2548
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3699: real time    0.3712

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.2443721E-07  (-0.1666466E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6979102 magnetization 

 Broyden mixing:
  rms(total) = 0.13306E-05    rms(broyden)= 0.13304E-05
  rms(prec ) = 0.16278E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8103
  5.7351  2.5470  2.3954  1.9286  1.1370  1.1370  1.3553  1.0954  0.9819  0.8578
  0.7428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25555361
  Ewald energy   TEWEN  =      7405.59451650
  -Hartree energ DENC   =     -8114.16677373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14643640
  PAW double counting   =      1785.37091343    -1789.65084076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85442211
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92800038 eV

  energy without entropy =      -40.92800038  energy(sigma->0) =      -40.92800038


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




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


    POTLOK:  cpu time    0.0657: real time    0.0663
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.2540: real time    0.2547
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3226: real time    0.3238

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.8137476E-08  (-0.1372882E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6979102 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25555361
  Ewald energy   TEWEN  =      7405.59451650
  -Hartree energ DENC   =     -8114.16696733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14643651
  PAW double counting   =      1785.37145838    -1789.65138501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85422932
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92800039 eV

  energy without entropy =      -40.92800039  energy(sigma->0) =      -40.92800039


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




 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 -60.2151       2 -60.2151       3 -41.0012       4 -41.0012       5 -73.0025
       6 -73.0025
 
 
 
 E-fermi :  -3.7835     XC(G=0):  -1.8249     alpha+bet : -1.5085


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2279      2.00000
      2     -20.9598      2.00000
      3     -18.1642      2.00000
      4     -13.6987      2.00000
      5     -11.3284      2.00000
      6     -10.0998      2.00000
      7      -8.9322      2.00000
      8      -6.8885      2.00000
      9      -4.7300      2.00000
     10      -3.9153      2.00000
     11       0.3467      0.00000
     12       0.5136      0.00000
     13       1.2791      0.00000
     14       1.4887      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9223      2.00000
      2     -20.7224      2.00000
      3     -17.9328      2.00000
      4     -13.3941      2.00000
      5     -11.4881      2.00000
      6     -11.1610      2.00000
      7      -9.1228      2.00000
      8      -8.0914      2.00000
      9      -4.7500      2.00000
     10      -3.8427      2.00000
     11       0.7091      0.00000
     12       0.7940      0.00000
     13       1.6904      0.00000
     14       1.9027      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0158      2.00000
      2     -20.1163      2.00000
      3     -17.3849      2.00000
      4     -13.9395      2.00000
      5     -12.4960      2.00000
      6     -11.3040      2.00000
      7     -10.2552      2.00000
      8      -9.5897      2.00000
      9      -4.9023      2.00000
     10      -3.9271      2.00000
     11       1.2291      0.00000
     12       1.7386      0.00000
     13       1.7564      0.00000
     14       2.9288      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5494      2.00000
      2     -20.0184      2.00000
      3     -17.0632      2.00000
      4     -14.6655      2.00000
      5     -13.5539      2.00000
      6     -11.6654      2.00000
      7     -11.1877      2.00000
      8      -9.4882      2.00000
      9      -5.2882      2.00000
     10      -4.4852      2.00000
     11       1.3340      0.00000
     12       3.1747      0.00000
     13       3.3038      0.00000
     14       4.9996      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6617      2.00000
      2     -21.6617      2.00000
      3     -15.7534      2.00000
      4     -15.7534      2.00000
      5     -13.3758      2.00000
      6     -13.3758      2.00000
      7      -9.8874      2.00000
      8      -9.8874      2.00000
      9      -5.2373      2.00000
     10      -5.2373      2.00000
     11       2.7038      0.00000
     12       2.7038      0.00000
     13       5.0378      0.00000
     14       5.0378      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.8042      2.00000
      2     -22.6145      2.00000
      3     -16.3223      2.00000
      4     -12.8896      2.00000
      5     -12.3168      2.00000
      6      -9.7439      2.00000
      7      -8.8704      2.00000
      8      -7.5318      2.00000
      9      -5.3109      2.00000
     10      -4.4522      2.00000
     11       0.7698      0.00000
     12       0.9540      0.00000
     13       1.8527      0.00000
     14       2.0486      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.5012      2.00000
      2     -22.3417      2.00000
      3     -16.1593      2.00000
      4     -12.6266      2.00000
      5     -12.1892      2.00000
      6     -11.0708      2.00000
      7      -9.1825      2.00000
      8      -8.5677      2.00000
      9      -5.1638      2.00000
     10      -4.3809      2.00000
     11       1.1481      0.00000
     12       1.2288      0.00000
     13       2.2639      0.00000
     14       2.4723      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6041      2.00000
      2     -21.5698      2.00000
      3     -16.0859      2.00000
      4     -13.3042      2.00000
      5     -12.6377      2.00000
      6     -11.7140      2.00000
      7     -10.6249      2.00000
      8      -9.1751      2.00000
      9      -5.0344      2.00000
     10      -4.4455      2.00000
     11       1.4703      0.00000
     12       2.1998      0.00000
     13       2.7429      0.00000
     14       3.5226      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1652      2.00000
      2     -20.6696      2.00000
      3     -17.3560      2.00000
      4     -14.9268      2.00000
      5     -13.2905      2.00000
      6     -10.9567      2.00000
      7     -10.5703      2.00000
      8      -9.4922      2.00000
      9      -5.3178      2.00000
     10      -4.9572      2.00000
     11       1.6852      0.00000
     12       3.6253      0.00000
     13       3.6849      0.00000
     14       5.0644      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4091      2.00000
      2     -21.4091      2.00000
      3     -17.0499      2.00000
      4     -17.0499      2.00000
      5     -12.0923      2.00000
      6     -12.0923      2.00000
      7      -9.6014      2.00000
      8      -9.6014      2.00000
      9      -5.5281      2.00000
     10      -5.5281      2.00000
     11       3.0031      0.00000
     12       3.0031      0.00000
     13       4.8419      0.00000
     14       4.8419      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5584      2.00000
      2     -24.5584      2.00000
      3     -14.1354      2.00000
      4     -14.1353      2.00000
      5     -10.5437      2.00000
      6     -10.5437      2.00000
      7      -8.7672      2.00000
      8      -8.7672      2.00000
      9      -5.4411      2.00000
     10      -5.4411      2.00000
     11       2.0994      0.00000
     12       2.0994      0.00000
     13       2.6834      0.00000
     14       2.6834      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2644      2.00000
      2     -24.2644      2.00000
      3     -14.0115      2.00000
      4     -14.0115      2.00000
      5     -10.6783      2.00000
      6     -10.6783      2.00000
      7      -9.7650      2.00000
      8      -9.7650      2.00000
      9      -5.3214      2.00000
     10      -5.3214      2.00000
     11       2.4479      0.00000
     12       2.4479      0.00000
     13       3.0177      0.00000
     14       3.0177      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.4021      2.00000
      2     -23.4021      2.00000
      3     -14.4114      2.00000
      4     -14.4114      2.00000
      5     -11.9907      2.00000
      6     -11.9907      2.00000
      7      -9.7787      2.00000
      8      -9.7787      2.00000
      9      -5.2152      2.00000
     10      -5.2152      2.00000
     11       2.6842      0.00000
     12       2.6842      0.00000
     13       3.7971      0.00000
     14       3.7971      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0815      2.00000
      2     -22.0815      2.00000
      3     -16.5631      2.00000
      4     -16.5631      2.00000
      5     -11.6578      2.00000
      6     -11.6578      2.00000
      7      -9.4556      2.00000
      8      -9.4556      2.00000
      9      -5.4096      2.00000
     10      -5.4096      2.00000
     11       2.5047      0.00000
     12       2.5047      0.00000
     13       4.3368      0.00000
     14       4.3368      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0728      2.00000
      2     -21.0728      2.00000
      3     -18.0020      2.00000
      4     -18.0020      2.00000
      5     -11.2165      2.00000
      6     -11.2165      2.00000
      7      -9.3892      2.00000
      8      -9.3892      2.00000
      9      -5.6029      2.00000
     10      -5.6029      2.00000
     11       2.4375      0.00000
     12       2.4375      0.00000
     13       4.6602      0.00000
     14       4.6602      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.017   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.722  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.017   0.023   8.722  -0.005  -0.000 -19.225   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.257  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.259
 total augmentation occupancy for first ion, spin component:           1
  7.369  -3.271  -0.111   0.011   0.000  -0.040  -0.005   0.000
 -3.271   1.552   0.156   0.022   0.000   0.030   0.005   0.000
 -0.111   0.156   1.623   0.030   0.000   0.129  -0.004   0.000
  0.011   0.022   0.030   1.462   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.513   0.000   0.000   0.140
 -0.040   0.030   0.129  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0454: real time    0.0456
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0142: real time    0.0142
    STRESS:  cpu time    0.1443: real time    0.1447
    FORCOR:  cpu time    0.0713: real time    0.0715
    FORHAR:  cpu time    0.0208: real time    0.0208
    MIXING:  cpu time    0.0039: real time    0.0039
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42267

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0181: real time    0.0186

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25555     6.25555     6.25555
  Ewald    8055.05595 -8670.19530  8020.73359    -0.00000     0.00000     0.00000
  Hartree  8050.53719 -7978.11009  8041.74050    -0.00000     0.00000     0.00000
  E(xc)     -79.69263   -80.59652   -79.70240    -0.00000     0.00000     0.00000
  Local  -16325.10039 16393.01697-16288.31712     0.00000    -0.00000     0.00000
  n-local   -36.29043   -43.99501   -36.73964    -0.00000     0.00000     0.21167
  augment     1.21279     2.43567     1.37628    -0.00000    -0.00000    -0.00000
  Kinetic   328.54172   371.28648   335.07078     0.00000    -0.00000    -1.49718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42740    -0.06816    -0.43164     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09237     0.02961    -0.01410     0.00000     0.00000     0.00000
  in kB       0.51982     0.16661    -0.07937     0.00000     0.00000     0.00000
  external pressure =        0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.69
      direct lattice vectors                 reciprocal lattice vectors
     2.369481813  0.000000000  0.000000000     0.422033203  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.004927754     0.000000000  0.000000000  0.249692394

  length of vectors
     2.369481813 30.000000000  4.004927754     0.422033203  0.033333333  0.249692394


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.216E+03 -.716E+01   -.676E-07 0.221E+03 0.893E+01   -.718E-17 -.575E+01 -.177E+01   0.257E-14 -.627E-05 -.149E-05
   0.523E-07 0.216E+03 -.716E+01   0.676E-07 -.221E+03 0.893E+01   0.953E-17 0.575E+01 -.177E+01   -.187E-14 0.627E-05 -.149E-05
   0.666E-10 -.172E+03 -.101E+02   -.145E-08 0.177E+03 0.114E+02   -.499E-19 -.544E+01 -.128E+01   -.187E-16 0.211E-05 -.342E-06
   0.224E-07 0.172E+03 -.101E+02   0.145E-08 -.177E+03 0.114E+02   -.412E-19 0.544E+01 -.128E+01   -.261E-15 -.211E-05 -.342E-06
   0.171E-08 -.215E+03 0.128E+02   -.713E-07 0.238E+03 -.203E+02   -.167E-17 -.234E+02 0.755E+01   0.733E-15 0.332E-05 -.170E-05
   0.165E-06 0.215E+03 0.128E+02   0.713E-07 -.238E+03 -.203E+02   -.113E-17 0.234E+02 0.755E+01   0.334E-14 -.332E-05 -.170E-05
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.518E-05 -.900E+01   -.225E-13 0.000E+00 0.000E+00   -.550E-18 -.711E-14 0.900E+01   0.450E-14 0.982E-12 -.706E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38754      2.34001        -0.000000     -0.018091     -0.000369
      1.18474     29.61246      0.33755         0.000000      0.018091     -0.000369
      0.00000      1.47233      2.58969         0.000000      0.033179      0.010280
      1.18474     28.52767      0.58722         0.000000     -0.033179      0.010280
      0.00000      0.27279      0.86503        -0.000000      0.005500     -0.009911
      1.18474     29.72721      2.86750        -0.000000     -0.005500     -0.009911
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000333


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35067531 eV

  energy  without entropy=      -41.35067531  energy(sigma->0) =      -41.35067531
  enthalpy is  TOTEN    =       -41.35049763 eV   P V=        0.00017769

 d Force =-0.9594394E-05[-0.690E-04, 0.498E-04]  d Energy =-0.3683106E-04 0.272E-04
 d Force =-0.2341293E+00[-0.232E+00,-0.236E+00]  d Ewald  =-0.1415854E+01 0.118E+01


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


    POTLOK:  cpu time    0.0673: real time    0.0675


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




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


    WAVPRE:  cpu time    0.0288: real time    0.0296
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0214: real time    0.0215
    ORTHCH:  cpu time    0.0093: real time    0.0094
     LOOP+:  cpu time    5.5218: real time    5.5539


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


    POTLOK:  cpu time    0.0668: real time    0.0677
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2593: real time    0.2610
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0455
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3764: real time    0.3792

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2448611E-04  (-0.3025426E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975313 magnetization 

 Broyden mixing:
  rms(total) = 0.43408E-02    rms(broyden)= 0.43394E-02
  rms(prec ) = 0.44045E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25489532
  Ewald energy   TEWEN  =      7404.56932150
  -Hartree energ DENC   =     -8113.22219721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.14172487
  PAW double counting   =      1785.37177695    -1789.65170298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.76845959
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92802487 eV

  energy without entropy =      -40.92802487  energy(sigma->0) =      -40.92802487


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




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


    POTLOK:  cpu time    0.0659: real time    0.0664
    SETDIJ:  cpu time    0.0012: real time    0.0013
     EDDAV:  cpu time    0.3120: real time    0.3144
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0454: real time    0.0457
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4281: real time    0.4312

 eigenvalue-minimisations  :   530
 total energy-change (2. order) :-0.3463375E-04  (-0.5133141E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975536 magnetization 

 Broyden mixing:
  rms(total) = 0.24551E-02    rms(broyden)= 0.24550E-02
  rms(prec ) = 0.24978E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1300
  1.1300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25489532
  Ewald energy   TEWEN  =      7404.56932150
  -Hartree energ DENC   =     -8113.17833775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13992519
  PAW double counting   =      1785.00809873    -1789.28772917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.81084961
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92805950 eV

  energy without entropy =      -40.92805950  energy(sigma->0) =      -40.92805950


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




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


    POTLOK:  cpu time    0.0660: real time    0.0664
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.3257: real time    0.3271
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0456: real time    0.0457
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4416: real time    0.4436

 eigenvalue-minimisations  :   570
 total energy-change (2. order) : 0.3271031E-05  (-0.1869690E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975262 magnetization 

 Broyden mixing:
  rms(total) = 0.13764E-02    rms(broyden)= 0.13764E-02
  rms(prec ) = 0.13971E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5941
  1.0162  2.1719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25489532
  Ewald energy   TEWEN  =      7404.56932150
  -Hartree energ DENC   =     -8113.17107848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13973937
  PAW double counting   =      1784.58736689    -1788.86670148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.81821563
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92805623 eV

  energy without entropy =      -40.92805623  energy(sigma->0) =      -40.92805623


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




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


    POTLOK:  cpu time    0.0667: real time    0.0671
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2955: real time    0.2967
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0033: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4117: real time    0.4135

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.5446998E-06  (-0.4965478E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975153 magnetization 

 Broyden mixing:
  rms(total) = 0.24766E-03    rms(broyden)= 0.24765E-03
  rms(prec ) = 0.25172E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5159
  2.4070  1.0704  1.0704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25489532
  Ewald energy   TEWEN  =      7404.56932150
  -Hartree energ DENC   =     -8113.15809357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13935212
  PAW double counting   =      1784.11460674    -1788.39355140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83120266
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92805569 eV

  energy without entropy =      -40.92805569  energy(sigma->0) =      -40.92805569


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




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


    POTLOK:  cpu time    0.0670: real time    0.0674
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.3113: real time    0.3122
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0453
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4277: real time    0.4292

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7628933E-07  (-0.5479506E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975312 magnetization 

 Broyden mixing:
  rms(total) = 0.10737E-03    rms(broyden)= 0.10737E-03
  rms(prec ) = 0.10932E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4475
  2.4535  1.3602  1.1559  0.8205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25489532
  Ewald energy   TEWEN  =      7404.56932150
  -Hartree energ DENC   =     -8113.15380512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13922322
  PAW double counting   =      1784.03318395    -1788.31207636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83541455
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92805576 eV

  energy without entropy =      -40.92805576  energy(sigma->0) =      -40.92805576


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0663: real time    0.0667
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.3230: real time    0.3239
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3905: real time    0.3918

 eigenvalue-minimisations  :   554
 total energy-change (2. order) : 0.9025598E-08  (-0.5513175E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975312 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25489532
  Ewald energy   TEWEN  =      7404.56932150
  -Hartree energ DENC   =     -8113.15195595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13919963
  PAW double counting   =      1784.02093431    -1788.29984104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83722580
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92805575 eV

  energy without entropy =      -40.92805575  energy(sigma->0) =      -40.92805575


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




 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 -60.2164       2 -60.2164       3 -40.9988       4 -40.9988       5 -73.0045
       6 -73.0045
 
 
 
 E-fermi :  -3.7847     XC(G=0):  -1.8307     alpha+bet : -1.5083


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2260      2.00000
      2     -20.9548      2.00000
      3     -18.1580      2.00000
      4     -13.7006      2.00000
      5     -11.3221      2.00000
      6     -10.1041      2.00000
      7      -8.9287      2.00000
      8      -6.8898      2.00000
      9      -4.7393      2.00000
     10      -3.9120      2.00000
     11       0.3494      0.00000
     12       0.5202      0.00000
     13       1.2613      0.00000
     14       1.4601      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9207      2.00000
      2     -20.7178      2.00000
      3     -17.9269      2.00000
      4     -13.3963      2.00000
      5     -11.4916      2.00000
      6     -11.1552      2.00000
      7      -9.1202      2.00000
      8      -8.0914      2.00000
      9      -4.7586      2.00000
     10      -3.8395      2.00000
     11       0.7117      0.00000
     12       0.7992      0.00000
     13       1.6724      0.00000
     14       1.8744      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0148      2.00000
      2     -20.1133      2.00000
      3     -17.3800      2.00000
      4     -13.9403      2.00000
      5     -12.4984      2.00000
      6     -11.3018      2.00000
      7     -10.2531      2.00000
      8      -9.5860      2.00000
      9      -4.9097      2.00000
     10      -3.9251      2.00000
     11       1.2260      0.00000
     12       1.7397      0.00000
     13       1.7584      0.00000
     14       2.9107      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5494      2.00000
      2     -20.0197      2.00000
      3     -17.0584      2.00000
      4     -14.6621      2.00000
      5     -13.5513      2.00000
      6     -11.6629      2.00000
      7     -11.1908      2.00000
      8      -9.4864      2.00000
      9      -5.2935      2.00000
     10      -4.4846      2.00000
     11       1.3326      0.00000
     12       3.1719      0.00000
     13       3.3028      0.00000
     14       4.9822      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6630      2.00000
      2     -21.6630      2.00000
      3     -15.7490      2.00000
      4     -15.7490      2.00000
      5     -13.3726      2.00000
      6     -13.3726      2.00000
      7      -9.8896      2.00000
      8      -9.8896      2.00000
      9      -5.2386      2.00000
     10      -5.2386      2.00000
     11       2.7027      0.00000
     12       2.7027      0.00000
     13       5.0300      0.00000
     14       5.0300      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.8022      2.00000
      2     -22.6105      2.00000
      3     -16.3163      2.00000
      4     -12.8896      2.00000
      5     -12.3120      2.00000
      6      -9.7480      2.00000
      7      -8.8656      2.00000
      8      -7.5339      2.00000
      9      -5.3156      2.00000
     10      -4.4508      2.00000
     11       0.7725      0.00000
     12       0.9596      0.00000
     13       1.8356      0.00000
     14       2.0240      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4993      2.00000
      2     -22.3380      2.00000
      3     -16.1539      2.00000
      4     -12.6268      2.00000
      5     -12.1852      2.00000
      6     -11.0738      2.00000
      7      -9.1799      2.00000
      8      -8.5668      2.00000
      9      -5.1686      2.00000
     10      -4.3797      2.00000
     11       1.1508      0.00000
     12       1.2328      0.00000
     13       2.2469      0.00000
     14       2.4465      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6028      2.00000
      2     -21.5670      2.00000
      3     -16.0838      2.00000
      4     -13.3024      2.00000
      5     -12.6378      2.00000
      6     -11.7150      2.00000
      7     -10.6203      2.00000
      8      -9.1718      2.00000
      9      -5.0403      2.00000
     10      -4.4455      2.00000
     11       1.4696      0.00000
     12       2.2010      0.00000
     13       2.7465      0.00000
     14       3.5044      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1651      2.00000
      2     -20.6693      2.00000
      3     -17.3550      2.00000
      4     -14.9261      2.00000
      5     -13.2853      2.00000
      6     -10.9521      2.00000
      7     -10.5716      2.00000
      8      -9.4895      2.00000
      9      -5.3244      2.00000
     10      -4.9588      2.00000
     11       1.6859      0.00000
     12       3.6245      0.00000
     13       3.6844      0.00000
     14       5.0620      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4103      2.00000
      2     -21.4103      2.00000
      3     -17.0475      2.00000
      4     -17.0475      2.00000
      5     -12.0876      2.00000
      6     -12.0876      2.00000
      7      -9.6013      2.00000
      8      -9.6013      2.00000
      9      -5.5322      2.00000
     10      -5.5322      2.00000
     11       3.0043      0.00000
     12       3.0043      0.00000
     13       4.8386      0.00000
     14       4.8386      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5556      2.00000
      2     -24.5556      2.00000
      3     -14.1312      2.00000
      4     -14.1312      2.00000
      5     -10.5392      2.00000
      6     -10.5392      2.00000
      7      -8.7704      2.00000
      8      -8.7704      2.00000
      9      -5.4426      2.00000
     10      -5.4426      2.00000
     11       2.1010      0.00000
     12       2.1010      0.00000
     13       2.6845      0.00000
     14       2.6845      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2618      2.00000
      2     -24.2618      2.00000
      3     -14.0081      2.00000
      4     -14.0081      2.00000
      5     -10.6761      2.00000
      6     -10.6761      2.00000
      7      -9.7649      2.00000
      8      -9.7649      2.00000
      9      -5.3231      2.00000
     10      -5.3231      2.00000
     11       2.4494      0.00000
     12       2.4494      0.00000
     13       3.0224      0.00000
     14       3.0224      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.4002      2.00000
      2     -23.4002      2.00000
      3     -14.4121      2.00000
      4     -14.4121      2.00000
      5     -11.9870      2.00000
      6     -11.9870      2.00000
      7      -9.7754      2.00000
      8      -9.7754      2.00000
      9      -5.2184      2.00000
     10      -5.2184      2.00000
     11       2.6823      0.00000
     12       2.6823      0.00000
     13       3.7987      0.00000
     14       3.7987      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0809      2.00000
      2     -22.0809      2.00000
      3     -16.5634      2.00000
      4     -16.5634      2.00000
      5     -11.6528      2.00000
      6     -11.6528      2.00000
      7      -9.4528      2.00000
      8      -9.4528      2.00000
      9      -5.4148      2.00000
     10      -5.4148      2.00000
     11       2.5040      0.00000
     12       2.5040      0.00000
     13       4.3353      0.00000
     14       4.3353      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0738      2.00000
      2     -21.0738      2.00000
      3     -18.0005      2.00000
      4     -18.0005      2.00000
      5     -11.2115      2.00000
      6     -11.2114      2.00000
      7      -9.3866      2.00000
      8      -9.3866      2.00000
      9      -5.6092      2.00000
     10      -5.6092      2.00000
     11       2.4388      0.00000
     12       2.4388      0.00000
     13       4.6589      0.00000
     14       4.6589      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.225   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.363  -3.268  -0.111   0.011   0.000  -0.040  -0.005   0.000
 -3.268   1.550   0.156   0.022   0.000   0.030   0.005   0.000
 -0.111   0.156   1.622   0.031   0.000   0.129  -0.004   0.000
  0.011   0.022   0.031   1.462   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.512   0.000   0.000   0.140
 -0.040   0.030   0.129  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0451: real time    0.0452
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0163: real time    0.0165
    STRESS:  cpu time    0.1445: real time    0.1450
    FORCOR:  cpu time    0.0710: real time    0.0712
    FORHAR:  cpu time    0.0208: real time    0.0208
    MIXING:  cpu time    0.0052: real time    0.0052
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42266

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0178: real time    0.0182

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25490     6.25490     6.25490
  Ewald    8053.85584 -8669.23968  8019.95288    -0.00000     0.00000     0.00000
  Hartree  8049.47234 -7977.17343  8040.84300    -0.00000     0.00000     0.00000
  E(xc)     -79.68568   -80.58913   -79.69404    -0.00000     0.00000     0.00000
  Local  -16322.86200 16391.11163-16286.62160     0.00000    -0.00000     0.00000
  n-local   -36.26655   -43.97273   -36.72410    -0.00000     0.00000     0.21220
  augment     1.21267     2.43529     1.37579     0.00000     0.00000    -0.00000
  Kinetic   328.47171   371.24596   335.03211     0.00000    -0.00000    -1.49488
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42739    -0.06808    -0.43159     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.02584     0.00472    -0.01264     0.00000     0.00000     0.00000
  in kB       0.14539     0.02656    -0.07114     0.00000     0.00000     0.00000
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.72
      direct lattice vectors                 reciprocal lattice vectors
     2.370319516  0.000000000  0.000000000     0.421884051  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.003933710     0.000000000  0.000000000  0.249754385

  length of vectors
     2.370319516 30.000000000  4.003933710     0.421884051  0.033333333  0.249754385


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.215E+03 -.721E+01   -.676E-07 0.221E+03 0.897E+01   0.156E-17 -.575E+01 -.177E+01   -.234E-13 -.343E-04 -.503E-05
   0.524E-07 0.215E+03 -.721E+01   0.676E-07 -.221E+03 0.897E+01   -.274E-17 0.575E+01 -.177E+01   0.260E-12 0.343E-04 -.503E-05
   0.667E-10 -.172E+03 -.102E+02   -.145E-08 0.177E+03 0.115E+02   -.246E-19 -.543E+01 -.130E+01   -.209E-13 -.165E-03 0.461E-05
   0.224E-07 0.172E+03 -.102E+02   0.145E-08 -.177E+03 0.115E+02   -.193E-19 0.543E+01 -.130E+01   0.214E-13 0.165E-03 0.461E-05
   0.171E-08 -.216E+03 0.128E+02   -.713E-07 0.239E+03 -.204E+02   0.275E-17 -.235E+02 0.758E+01   -.488E-13 0.695E-04 -.270E-03
   0.165E-06 0.216E+03 0.128E+02   0.713E-07 -.239E+03 -.204E+02   -.188E-17 0.235E+02 0.758E+01   -.336E-12 -.695E-04 -.270E-03
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.516E-05 -.905E+01   -.307E-14 0.000E+00 0.142E-13   -.363E-18 0.000E+00 0.905E+01   -.148E-12 0.787E-10 -.541E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38708      2.33871         0.000000     -0.007118     -0.000088
      1.18516     29.61292      0.33674         0.000000      0.007118     -0.000088
      0.00000      1.47167      2.59100         0.000000      0.022199      0.000416
      1.18516     28.52833      0.58903         0.000000     -0.022199      0.000416
      0.00000      0.27390      0.86358        -0.000000      0.003886     -0.000328
      1.18516     29.72610      2.86555        -0.000000     -0.003886     -0.000328
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000395


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35071824 eV

  energy  without entropy=      -41.35071824  energy(sigma->0) =      -41.35071824
  enthalpy is  TOTEN    =       -41.35054053 eV   P V=        0.00017771

 d Force = 0.1902004E-04[-0.119E-04, 0.499E-04]  d Energy = 0.4290409E-04-0.239E-04
 d Force = 0.1690663E+00[ 0.170E+00, 0.168E+00]  d Ewald  = 0.1025195E+01-0.856E+00


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


    POTLOK:  cpu time    0.0674: real time    0.0676


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




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


    WAVPRE:  cpu time    0.0286: real time    0.0295
    FEWALD:  cpu time    0.0007: real time    0.0007
    GENKIN:  cpu time    0.0214: real time    0.0215
    ORTHCH:  cpu time    0.0095: real time    0.0096
     LOOP+:  cpu time    2.9411: real time    2.9566


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


    POTLOK:  cpu time    0.0670: real time    0.0676
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2617: real time    0.2625
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3782: real time    0.3798

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6050465E-04  (-0.2855729E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975221 magnetization 

 Broyden mixing:
  rms(total) = 0.14914E-02    rms(broyden)= 0.14911E-02
  rms(prec ) = 0.15196E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471875
  Ewald energy   TEWEN  =      7404.20474948
  -Hartree energ DENC   =     -8112.79574044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13705659
  PAW double counting   =      1784.02472896    -1788.30365367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82659221
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811627 eV

  energy without entropy =      -40.92811627  energy(sigma->0) =      -40.92811627


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




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


    POTLOK:  cpu time    0.0656: real time    0.0661
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3117: real time    0.3127
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0454: real time    0.0455
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4272: real time    0.4289

 eigenvalue-minimisations  :   546
 total energy-change (2. order) :-0.1423996E-05  (-0.4229686E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975179 magnetization 

 Broyden mixing:
  rms(total) = 0.87983E-03    rms(broyden)= 0.87981E-03
  rms(prec ) = 0.89674E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6096
  1.6096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471875
  Ewald energy   TEWEN  =      7404.20474948
  -Hartree energ DENC   =     -8112.78939779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13706845
  PAW double counting   =      1783.91236591    -1788.19121682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.83302195
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811769 eV

  energy without entropy =      -40.92811769  energy(sigma->0) =      -40.92811769


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




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


    POTLOK:  cpu time    0.0666: real time    0.0682
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.3181: real time    0.3190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0033: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4340: real time    0.4367

 eigenvalue-minimisations  :   516
 total energy-change (2. order) : 0.6612827E-06  (-0.3329923E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975125 magnetization 

 Broyden mixing:
  rms(total) = 0.31697E-03    rms(broyden)= 0.31696E-03
  rms(prec ) = 0.32227E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5115
  1.1091  1.9139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471875
  Ewald energy   TEWEN  =      7404.20474948
  -Hartree energ DENC   =     -8112.77618742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13685703
  PAW double counting   =      1783.86128312    -1788.14008013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.84607414
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811703 eV

  energy without entropy =      -40.92811703  energy(sigma->0) =      -40.92811703


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




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


    POTLOK:  cpu time    0.0665: real time    0.0669
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.3193: real time    0.3204
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4377: real time    0.4393

 eigenvalue-minimisations  :   552
 total energy-change (2. order) : 0.4822391E-07  (-0.4011894E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975273 magnetization 

 Broyden mixing:
  rms(total) = 0.13088E-03    rms(broyden)= 0.13088E-03
  rms(prec ) = 0.13239E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5412
  2.4141  1.1048  1.1048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471875
  Ewald energy   TEWEN  =      7404.20474948
  -Hartree energ DENC   =     -8112.77094340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13671940
  PAW double counting   =      1783.85843591    -1788.13724294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85117045
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811698 eV

  energy without entropy =      -40.92811698  energy(sigma->0) =      -40.92811698


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




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


    POTLOK:  cpu time    0.0658: real time    0.0663
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2571: real time    0.2579
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3727: real time    0.3743

 eigenvalue-minimisations  :   394
 total energy-change (2. order) :-0.1558942E-07  (-0.2841293E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975253 magnetization 

 Broyden mixing:
  rms(total) = 0.38932E-04    rms(broyden)= 0.38932E-04
  rms(prec ) = 0.40018E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5347
  2.4798  1.3670  1.3670  0.9251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471875
  Ewald energy   TEWEN  =      7404.20474948
  -Hartree energ DENC   =     -8112.76882568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13672433
  PAW double counting   =      1783.86852450    -1788.14735784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85326682
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811700 eV

  energy without entropy =      -40.92811700  energy(sigma->0) =      -40.92811700


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0653: real time    0.0658
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2459: real time    0.2467
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3612: real time    0.3626

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.4659955E-07  (-0.5230066E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975239 magnetization 

 Broyden mixing:
  rms(total) = 0.15416E-04    rms(broyden)= 0.15416E-04
  rms(prec ) = 0.16691E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5247
  2.5179  2.0124  1.1284  0.9824  0.9824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471875
  Ewald energy   TEWEN  =      7404.20474948
  -Hartree energ DENC   =     -8112.76801076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13674502
  PAW double counting   =      1783.87849527    -1788.15733930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85409179
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811704 eV

  energy without entropy =      -40.92811704  energy(sigma->0) =      -40.92811704


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0661: real time    0.0668
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2455: real time    0.2463
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3612: real time    0.3629

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.4778099E-07  (-0.1823895E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975242 magnetization 

 Broyden mixing:
  rms(total) = 0.49786E-05    rms(broyden)= 0.49785E-05
  rms(prec ) = 0.69604E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5714
  2.3603  2.3603  1.3515  1.3515  1.0024  1.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471875
  Ewald energy   TEWEN  =      7404.20474948
  -Hartree energ DENC   =     -8112.76688268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13674285
  PAW double counting   =      1783.88426155    -1788.16310729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85521604
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811709 eV

  energy without entropy =      -40.92811709  energy(sigma->0) =      -40.92811709


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0667: real time    0.0671
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.2355: real time    0.2366
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3517: real time    0.3534

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.5427501E-07  (-0.1796306E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975248 magnetization 

 Broyden mixing:
  rms(total) = 0.39693E-05    rms(broyden)= 0.39693E-05
  rms(prec ) = 0.53715E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6204
  2.6359  2.6359  1.5464  1.0174  1.0174  1.2447  1.2447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471875
  Ewald energy   TEWEN  =      7404.20474948
  -Hartree energ DENC   =     -8112.76545659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13673064
  PAW double counting   =      1783.88647221    -1788.16531645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85663145
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811715 eV

  energy without entropy =      -40.92811715  energy(sigma->0) =      -40.92811715


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0663: real time    0.0667
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2409: real time    0.2416
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0454: real time    0.0455
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3572: real time    0.3585

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.5175002E-07  (-0.1291597E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975245 magnetization 

 Broyden mixing:
  rms(total) = 0.20373E-05    rms(broyden)= 0.20373E-05
  rms(prec ) = 0.31862E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7580
  3.7878  2.5383  1.8099  1.5338  0.9740  0.9740  1.2231  1.2231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471875
  Ewald energy   TEWEN  =      7404.20474948
  -Hartree energ DENC   =     -8112.76424528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13672831
  PAW double counting   =      1783.88797267    -1788.16681712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85784028
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811720 eV

  energy without entropy =      -40.92811720  energy(sigma->0) =      -40.92811720


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0663: real time    0.0668
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.2354: real time    0.2359
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0454
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3511: real time    0.3524

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.6179243E-07  (-0.2465483E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975246 magnetization 

 Broyden mixing:
  rms(total) = 0.17629E-05    rms(broyden)= 0.17629E-05
  rms(prec ) = 0.20987E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8520
  4.5993  2.5658  2.2123  2.0037  1.1795  1.1795  0.9447  0.9447  1.0384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471875
  Ewald energy   TEWEN  =      7404.20474948
  -Hartree energ DENC   =     -8112.76261669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13672149
  PAW double counting   =      1783.88903790    -1788.16788175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.85946272
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811726 eV

  energy without entropy =      -40.92811726  energy(sigma->0) =      -40.92811726


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0664: real time    0.0668
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2724: real time    0.2731
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0497: real time    0.0499
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.3939: real time    0.3953

 eigenvalue-minimisations  :   378
 total energy-change (2. order) :-0.2499087E-07  (-0.7269416E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975247 magnetization 

 Broyden mixing:
  rms(total) = 0.60130E-06    rms(broyden)= 0.60128E-06
  rms(prec ) = 0.81241E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0314
  6.7071  2.5297  2.5297  1.8900  1.2291  1.2291  1.2963  0.9577  0.9577  0.9869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471875
  Ewald energy   TEWEN  =      7404.20474948
  -Hartree energ DENC   =     -8112.76195921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13671890
  PAW double counting   =      1783.88870417    -1788.16754855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.86011710
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811729 eV

  energy without entropy =      -40.92811729  energy(sigma->0) =      -40.92811729


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0704: real time    0.0708
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2378: real time    0.2386
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0457: real time    0.0459
    MIXING:  cpu time    0.0061: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.3616: real time    0.3859

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1083913E-07  (-0.2568981E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975247 magnetization 

 Broyden mixing:
  rms(total) = 0.39270E-06    rms(broyden)= 0.39269E-06
  rms(prec ) = 0.49739E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1508
  8.0030  2.6446  2.3476  2.3476  1.9857  1.1924  1.1924  0.9828  0.9828  0.9606
  1.0195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471875
  Ewald energy   TEWEN  =      7404.20474948
  -Hartree energ DENC   =     -8112.76159040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13671769
  PAW double counting   =      1783.88864216    -1788.16748691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.86048434
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811730 eV

  energy without entropy =      -40.92811730  energy(sigma->0) =      -40.92811730


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0675: real time    0.0904
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2458: real time    0.2564
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3140: real time    0.3249

 eigenvalue-minimisations  :   378
 total energy-change (2. order) :-0.5667971E-08  (-0.1099837E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471875
  Ewald energy   TEWEN  =      7404.20474948
  -Hartree energ DENC   =     -8112.76147961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13671752
  PAW double counting   =      1783.88861991    -1788.16746476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.86059487
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811730 eV

  energy without entropy =      -40.92811730  energy(sigma->0) =      -40.92811730


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




 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 -60.2189       2 -60.2189       3 -40.9930       4 -40.9930       5 -73.0065
       6 -73.0065
 
 
 
 E-fermi :  -3.7856     XC(G=0):  -1.8200     alpha+bet : -1.5083


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2281      2.00000
      2     -20.9568      2.00000
      3     -18.1608      2.00000
      4     -13.6990      2.00000
      5     -11.3190      2.00000
      6     -10.1078      2.00000
      7      -8.9309      2.00000
      8      -6.8932      2.00000
      9      -4.7402      2.00000
     10      -3.9132      2.00000
     11       0.3465      0.00000
     12       0.5159      0.00000
     13       1.2778      0.00000
     14       1.4979      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9228      2.00000
      2     -20.7199      2.00000
      3     -17.9296      2.00000
      4     -13.3947      2.00000
      5     -11.4949      2.00000
      6     -11.1521      2.00000
      7      -9.1223      2.00000
      8      -8.0947      2.00000
      9      -4.7597      2.00000
     10      -3.8406      2.00000
     11       0.7086      0.00000
     12       0.7949      0.00000
     13       1.6895      0.00000
     14       1.9121      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0169      2.00000
      2     -20.1156      2.00000
      3     -17.3824      2.00000
      4     -13.9432      2.00000
      5     -12.4968      2.00000
      6     -11.3008      2.00000
      7     -10.2560      2.00000
      8      -9.5863      2.00000
      9      -4.9109      2.00000
     10      -3.9255      2.00000
     11       1.2254      0.00000
     12       1.7362      0.00000
     13       1.7554      0.00000
     14       2.9288      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5517      2.00000
      2     -20.0224      2.00000
      3     -17.0599      2.00000
      4     -14.6654      2.00000
      5     -13.5528      2.00000
      6     -11.6661      2.00000
      7     -11.1887      2.00000
      8      -9.4833      2.00000
      9      -5.2946      2.00000
     10      -4.4844      2.00000
     11       1.3322      0.00000
     12       3.1686      0.00000
     13       3.2990      0.00000
     14       5.0004      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6655      2.00000
      2     -21.6655      2.00000
      3     -15.7506      2.00000
      4     -15.7506      2.00000
      5     -13.3759      2.00000
      6     -13.3759      2.00000
      7      -9.8867      2.00000
      8      -9.8867      2.00000
      9      -5.2390      2.00000
     10      -5.2390      2.00000
     11       2.7021      0.00000
     12       2.7021      0.00000
     13       5.0242      0.00000
     14       5.0242      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.8042      2.00000
      2     -22.6126      2.00000
      3     -16.3180      2.00000
      4     -12.8889      2.00000
      5     -12.3101      2.00000
      6      -9.7517      2.00000
      7      -8.8668      2.00000
      8      -7.5373      2.00000
      9      -5.3171      2.00000
     10      -4.4515      2.00000
     11       0.7692      0.00000
     12       0.9557      0.00000
     13       1.8529      0.00000
     14       2.0586      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.5014      2.00000
      2     -22.3402      2.00000
      3     -16.1556      2.00000
      4     -12.6261      2.00000
      5     -12.1835      2.00000
      6     -11.0771      2.00000
      7      -9.1819      2.00000
      8      -8.5690      2.00000
      9      -5.1701      2.00000
     10      -4.3803      2.00000
     11       1.1473      0.00000
     12       1.2292      0.00000
     13       2.2646      0.00000
     14       2.4829      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6050      2.00000
      2     -21.5693      2.00000
      3     -16.0856      2.00000
      4     -13.3050      2.00000
      5     -12.6384      2.00000
      6     -11.7141      2.00000
      7     -10.6215      2.00000
      8      -9.1721      2.00000
      9      -5.0416      2.00000
     10      -4.4456      2.00000
     11       1.4679      0.00000
     12       2.1971      0.00000
     13       2.7435      0.00000
     14       3.5220      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1674      2.00000
      2     -20.6719      2.00000
      3     -17.3568      2.00000
      4     -14.9280      2.00000
      5     -13.2878      2.00000
      6     -10.9545      2.00000
      7     -10.5699      2.00000
      8      -9.4869      2.00000
      9      -5.3254      2.00000
     10      -4.9586      2.00000
     11       1.6847      0.00000
     12       3.6202      0.00000
     13       3.6809      0.00000
     14       5.0616      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4128      2.00000
      2     -21.4128      2.00000
      3     -17.0494      2.00000
      4     -17.0494      2.00000
      5     -12.0903      2.00000
      6     -12.0903      2.00000
      7      -9.5984      2.00000
      8      -9.5984      2.00000
      9      -5.5327      2.00000
     10      -5.5327      2.00000
     11       3.0032      0.00000
     12       3.0032      0.00000
     13       4.8342      0.00000
     14       4.8342      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5577      2.00000
      2     -24.5577      2.00000
      3     -14.1307      2.00000
      4     -14.1307      2.00000
      5     -10.5403      2.00000
      6     -10.5403      2.00000
      7      -8.7740      2.00000
      8      -8.7740      2.00000
      9      -5.4432      2.00000
     10      -5.4432      2.00000
     11       2.0974      0.00000
     12       2.0974      0.00000
     13       2.6818      0.00000
     14       2.6818      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2639      2.00000
      2     -24.2639      2.00000
      3     -14.0078      2.00000
      4     -14.0078      2.00000
      5     -10.6779      2.00000
      6     -10.6779      2.00000
      7      -9.7672      2.00000
      8      -9.7672      2.00000
      9      -5.3238      2.00000
     10      -5.3238      2.00000
     11       2.4455      0.00000
     12       2.4455      0.00000
     13       3.0192      0.00000
     14       3.0192      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.4024      2.00000
      2     -23.4024      2.00000
      3     -14.4132      2.00000
      4     -14.4132      2.00000
      5     -11.9887      2.00000
      6     -11.9887      2.00000
      7      -9.7757      2.00000
      8      -9.7757      2.00000
      9      -5.2189      2.00000
     10      -5.2189      2.00000
     11       2.6796      0.00000
     12       2.6796      0.00000
     13       3.7959      0.00000
     14       3.7959      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0833      2.00000
      2     -22.0833      2.00000
      3     -16.5654      2.00000
      4     -16.5654      2.00000
      5     -11.6542      2.00000
      6     -11.6542      2.00000
      7      -9.4515      2.00000
      8      -9.4515      2.00000
      9      -5.4154      2.00000
     10      -5.4154      2.00000
     11       2.5027      0.00000
     12       2.5027      0.00000
     13       4.3315      0.00000
     14       4.3315      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0765      2.00000
      2     -21.0765      2.00000
      3     -18.0023      2.00000
      4     -18.0023      2.00000
      5     -11.2138      2.00000
      6     -11.2138      2.00000
      7      -9.3837      2.00000
      8      -9.3837      2.00000
      9      -5.6101      2.00000
     10      -5.6101      2.00000
     11       2.4379      0.00000
     12       2.4379      0.00000
     13       4.6540      0.00000
     14       4.6540      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.226   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.362  -3.267  -0.112   0.010   0.000  -0.040  -0.005   0.000
 -3.267   1.550   0.156   0.022   0.000   0.030   0.005   0.000
 -0.112   0.156   1.621   0.030   0.000   0.128  -0.004   0.000
  0.010   0.022   0.030   1.462   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.512   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0454: real time    0.0455
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0143: real time    0.0144
    STRESS:  cpu time    0.1445: real time    0.1450
    FORCOR:  cpu time    0.0717: real time    0.0719
    FORHAR:  cpu time    0.0208: real time    0.0209
    MIXING:  cpu time    0.0056: real time    0.0056
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42262

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0178: real time    0.0184

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25472     6.25472     6.25472
  Ewald    8053.55886 -8668.97494  8019.62056    -0.00000     0.00000     0.00000
  Hartree  8049.10223 -7976.79706  8040.45621    -0.00000     0.00000     0.00000
  E(xc)     -79.68275   -80.58633   -79.69152    -0.00000     0.00000     0.00000
  Local  -16322.17852 16390.43263-16285.88994     0.00000    -0.00000     0.00000
  n-local   -36.26248   -43.96819   -36.72120    -0.00000     0.00000     0.21221
  augment     1.21253     2.43596     1.37583     0.00000    -0.00000    -0.00000
  Kinetic   328.44288   371.23510   335.02467     0.00000    -0.00000    -1.49592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42735    -0.06810    -0.43155     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02012    -0.03621    -0.00222     0.00000     0.00000     0.00000
  in kB       0.11320    -0.20374    -0.01252     0.00000     0.00000     0.00000
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.73
      direct lattice vectors                 reciprocal lattice vectors
     2.370340965  0.000000000  0.000000000     0.421880234  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.004010504     0.000000000  0.000000000  0.249749595

  length of vectors
     2.370340965 30.000000000  4.004010504     0.421880234  0.033333333  0.249749595


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.215E+03 -.724E+01   -.676E-07 0.221E+03 0.901E+01   -.544E-18 -.574E+01 -.177E+01   -.109E-14 0.227E-05 0.792E-06
   0.523E-07 0.215E+03 -.724E+01   0.676E-07 -.221E+03 0.901E+01   0.563E-17 0.574E+01 -.177E+01   0.179E-14 -.227E-05 0.792E-06
   0.666E-10 -.172E+03 -.101E+02   -.145E-08 0.177E+03 0.114E+02   -.231E-19 -.543E+01 -.129E+01   -.284E-15 0.629E-06 0.164E-06
   0.224E-07 0.172E+03 -.101E+02   0.145E-08 -.177E+03 0.114E+02   -.486E-19 0.543E+01 -.129E+01   0.255E-15 -.629E-06 0.164E-06
   0.171E-08 -.215E+03 0.128E+02   -.713E-07 0.239E+03 -.204E+02   0.225E-18 -.235E+02 0.757E+01   -.112E-14 0.100E-06 -.105E-05
   0.165E-06 0.215E+03 0.128E+02   0.713E-07 -.239E+03 -.204E+02   0.137E-17 0.235E+02 0.757E+01   -.580E-15 -.100E-06 -.105E-05
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.516E-05 -.904E+01   0.217E-14 -.284E-13 0.711E-14   0.661E-17 -.355E-14 0.904E+01   -.104E-14 -.381E-12 -.192E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38702      2.33899         0.000000      0.014366      0.002988
      1.18517     29.61298      0.33699        -0.000000     -0.014366      0.002988
      0.00000      1.47254      2.59042         0.000000      0.003135      0.000795
      1.18517     28.52746      0.58841         0.000000     -0.003135      0.000795
      0.00000      0.27365      0.86399        -0.000000      0.000864     -0.003783
      1.18517     29.72635      2.86600        -0.000000     -0.000864     -0.003783
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000334


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35073697 eV

  energy  without entropy=      -41.35073697  energy(sigma->0) =      -41.35073697
  enthalpy is  TOTEN    =       -41.35055926 eV   P V=        0.00017771

 d Force = 0.1874802E-04[ 0.754E-06, 0.367E-04]  d Energy = 0.1873169E-04 0.163E-07
 d Force = 0.1378780E+00[ 0.138E+00, 0.138E+00]  d Ewald  = 0.3645720E+00-0.227E+00


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


    POTLOK:  cpu time    0.0684: real time    0.0687


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000019  1 .order   -0.000019   -0.000037   -0.000001
  (g-gl).g = 0.122E-04      g.g   = 0.121E-04  gl.gl    = 0.144E-04
 g(Force)  = 0.108E-04   g(Stress)= 0.132E-05 ortho     =-0.446E-07
 gamma     =   0.84558
 trial     =   3.04311
 opt step  =   3.11952  (harmonic =   3.11851) maximal distance =0.00089344
 next E    =   -41.350559   (d E  =  -0.00002)


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


    WAVPRE:  cpu time    0.0289: real time    0.0297
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0217: real time    0.0218
    ORTHCH:  cpu time    0.0095: real time    0.0095
     LOOP+:  cpu time    5.3676: real time    5.4237


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


    POTLOK:  cpu time    0.0683: real time    0.0692
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2884: real time    0.2905
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0454
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.4062: real time    0.4094

 eigenvalue-minimisations  :   474
 total energy-change (2. order) :-0.1094188E-05  (-0.1802051E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975245 magnetization 

 Broyden mixing:
  rms(total) = 0.37848E-04    rms(broyden)= 0.37841E-04
  rms(prec ) = 0.38560E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471432
  Ewald energy   TEWEN  =      7404.19559437
  -Hartree energ DENC   =     -8112.75252662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13666349
  PAW double counting   =      1783.88864727    -1788.16749211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.86033538
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811839 eV

  energy without entropy =      -40.92811839  energy(sigma->0) =      -40.92811839


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




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


    POTLOK:  cpu time    0.0678: real time    0.0683
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3272: real time    0.3297
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3961: real time    0.3990

 eigenvalue-minimisations  :   546
 total energy-change (2. order) : 0.1982016E-08  (-0.2681147E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6975245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25471432
  Ewald energy   TEWEN  =      7404.19559437
  -Hartree energ DENC   =     -8112.75241320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13666492
  PAW double counting   =      1783.88598043    -1788.16482342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.86045208
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92811839 eV

  energy without entropy =      -40.92811839  energy(sigma->0) =      -40.92811839


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




 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 -60.2189       2 -60.2189       3 -40.9929       4 -40.9929       5 -73.0065
       6 -73.0065
 
 
 
 E-fermi :  -3.7856     XC(G=0):  -1.8205     alpha+bet : -1.5083


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2281      2.00000
      2     -20.9568      2.00000
      3     -18.1608      2.00000
      4     -13.6989      2.00000
      5     -11.3189      2.00000
      6     -10.1079      2.00000
      7      -8.9309      2.00000
      8      -6.8932      2.00000
      9      -4.7402      2.00000
     10      -3.9132      2.00000
     11       0.3463      0.00000
     12       0.5155      0.00000
     13       1.2787      0.00000
     14       1.4978      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9228      2.00000
      2     -20.7199      2.00000
      3     -17.9297      2.00000
      4     -13.3946      2.00000
      5     -11.4950      2.00000
      6     -11.1520      2.00000
      7      -9.1224      2.00000
      8      -8.0948      2.00000
      9      -4.7597      2.00000
     10      -3.8406      2.00000
     11       0.7084      0.00000
     12       0.7946      0.00000
     13       1.6903      0.00000
     14       1.9119      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0170      2.00000
      2     -20.1156      2.00000
      3     -17.3824      2.00000
      4     -13.9432      2.00000
      5     -12.4967      2.00000
      6     -11.3007      2.00000
      7     -10.2560      2.00000
      8      -9.5863      2.00000
      9      -4.9109      2.00000
     10      -3.9254      2.00000
     11       1.2254      0.00000
     12       1.7361      0.00000
     13       1.7553      0.00000
     14       2.9294      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5517      2.00000
      2     -20.0225      2.00000
      3     -17.0599      2.00000
      4     -14.6654      2.00000
      5     -13.5528      2.00000
      6     -11.6662      2.00000
      7     -11.1886      2.00000
      8      -9.4832      2.00000
      9      -5.2946      2.00000
     10      -4.4844      2.00000
     11       1.3322      0.00000
     12       3.1685      0.00000
     13       3.2989      0.00000
     14       5.0005      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6656      2.00000
      2     -21.6656      2.00000
      3     -15.7506      2.00000
      4     -15.7506      2.00000
      5     -13.3760      2.00000
      6     -13.3760      2.00000
      7      -9.8866      2.00000
      8      -9.8866      2.00000
      9      -5.2389      2.00000
     10      -5.2389      2.00000
     11       2.7021      0.00000
     12       2.7021      0.00000
     13       5.0241      0.00000
     14       5.0241      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.8042      2.00000
      2     -22.6127      2.00000
      3     -16.3180      2.00000
      4     -12.8888      2.00000
      5     -12.3100      2.00000
      6      -9.7517      2.00000
      7      -8.8668      2.00000
      8      -7.5374      2.00000
      9      -5.3171      2.00000
     10      -4.4515      2.00000
     11       0.7690      0.00000
     12       0.9554      0.00000
     13       1.8537      0.00000
     14       2.0582      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.5014      2.00000
      2     -22.3402      2.00000
      3     -16.1556      2.00000
      4     -12.6260      2.00000
      5     -12.1834      2.00000
      6     -11.0771      2.00000
      7      -9.1819      2.00000
      8      -8.5690      2.00000
      9      -5.1701      2.00000
     10      -4.3802      2.00000
     11       1.1472      0.00000
     12       1.2290      0.00000
     13       2.2652      0.00000
     14       2.4826      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6050      2.00000
      2     -21.5693      2.00000
      3     -16.0857      2.00000
      4     -13.3051      2.00000
      5     -12.6384      2.00000
      6     -11.7140      2.00000
      7     -10.6215      2.00000
      8      -9.1721      2.00000
      9      -5.0416      2.00000
     10      -4.4455      2.00000
     11       1.4679      0.00000
     12       2.1970      0.00000
     13       2.7433      0.00000
     14       3.5227      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1674      2.00000
      2     -20.6719      2.00000
      3     -17.3568      2.00000
      4     -14.9280      2.00000
      5     -13.2878      2.00000
      6     -10.9545      2.00000
      7     -10.5698      2.00000
      8      -9.4868      2.00000
      9      -5.3254      2.00000
     10      -4.9586      2.00000
     11       1.6847      0.00000
     12       3.6201      0.00000
     13       3.6808      0.00000
     14       5.0615      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4129      2.00000
      2     -21.4129      2.00000
      3     -17.0494      2.00000
      4     -17.0494      2.00000
      5     -12.0903      2.00000
      6     -12.0903      2.00000
      7      -9.5983      2.00000
      8      -9.5983      2.00000
      9      -5.5327      2.00000
     10      -5.5327      2.00000
     11       3.0032      0.00000
     12       3.0032      0.00000
     13       4.8341      0.00000
     14       4.8341      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5577      2.00000
      2     -24.5577      2.00000
      3     -14.1307      2.00000
      4     -14.1307      2.00000
      5     -10.5402      2.00000
      6     -10.5402      2.00000
      7      -8.7741      2.00000
      8      -8.7741      2.00000
      9      -5.4432      2.00000
     10      -5.4432      2.00000
     11       2.0973      0.00000
     12       2.0973      0.00000
     13       2.6816      0.00000
     14       2.6816      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2639      2.00000
      2     -24.2639      2.00000
      3     -14.0078      2.00000
      4     -14.0077      2.00000
      5     -10.6779      2.00000
      6     -10.6779      2.00000
      7      -9.7672      2.00000
      8      -9.7672      2.00000
      9      -5.3237      2.00000
     10      -5.3237      2.00000
     11       2.4454      0.00000
     12       2.4454      0.00000
     13       3.0190      0.00000
     14       3.0190      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.4024      2.00000
      2     -23.4024      2.00000
      3     -14.4132      2.00000
      4     -14.4132      2.00000
      5     -11.9887      2.00000
      6     -11.9887      2.00000
      7      -9.7756      2.00000
      8      -9.7756      2.00000
      9      -5.2188      2.00000
     10      -5.2188      2.00000
     11       2.6796      0.00000
     12       2.6796      0.00000
     13       3.7958      0.00000
     14       3.7958      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0834      2.00000
      2     -22.0834      2.00000
      3     -16.5654      2.00000
      4     -16.5654      2.00000
      5     -11.6542      2.00000
      6     -11.6542      2.00000
      7      -9.4514      2.00000
      8      -9.4514      2.00000
      9      -5.4154      2.00000
     10      -5.4154      2.00000
     11       2.5027      0.00000
     12       2.5027      0.00000
     13       4.3314      0.00000
     14       4.3314      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0765      2.00000
      2     -21.0765      2.00000
      3     -18.0023      2.00000
      4     -18.0023      2.00000
      5     -11.2138      2.00000
      6     -11.2138      2.00000
      7      -9.3836      2.00000
      8      -9.3836      2.00000
      9      -5.6101      2.00000
     10      -5.6101      2.00000
     11       2.4379      0.00000
     12       2.4379      0.00000
     13       4.6539      0.00000
     14       4.6539      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.226   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.362  -3.267  -0.112   0.010   0.000  -0.040  -0.005   0.000
 -3.267   1.550   0.157   0.022   0.000   0.030   0.005   0.000
 -0.112   0.157   1.621   0.030   0.000   0.128  -0.004   0.000
  0.010   0.022   0.030   1.462   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.512   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0474: real time    0.0476
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0142: real time    0.0142
    STRESS:  cpu time    0.1441: real time    0.1446
    FORCOR:  cpu time    0.0710: real time    0.0712
    FORHAR:  cpu time    0.0211: real time    0.0211
    MIXING:  cpu time    0.0033: real time    0.0033
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42262

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0181: real time    0.0183

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25471     6.25471     6.25471
  Ewald    8053.55140 -8668.96830  8019.61222    -0.00000     0.00000    -0.00000
  Hartree  8049.09210 -7976.78677  8040.44566    -0.00000     0.00000     0.00000
  E(xc)     -79.68269   -80.58627   -79.69146    -0.00000     0.00000     0.00000
  Local  -16322.16050 16390.41473-16285.87071     0.00000    -0.00000     0.00000
  n-local   -36.26238   -43.96806   -36.72112    -0.00000     0.00000     0.21221
  augment     1.21253     2.43598     1.37583     0.00000     0.00000    -0.00000
  Kinetic   328.44210   371.23469   335.02443     0.00000    -0.00000    -1.49595
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42735    -0.06810    -0.43155     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.01993    -0.03737    -0.00199     0.00000     0.00000     0.00000
  in kB       0.11216    -0.21029    -0.01117     0.00000     0.00000     0.00000
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.73
      direct lattice vectors                 reciprocal lattice vectors
     2.370341504  0.000000000  0.000000000     0.421880138  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.004012433     0.000000000  0.000000000  0.249749474

  length of vectors
     2.370341504 30.000000000  4.004012433     0.421880138  0.033333333  0.249749474


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.215E+03 -.724E+01   -.676E-07 0.221E+03 0.901E+01   -.892E-17 -.574E+01 -.177E+01   -.209E-13 -.254E-04 0.526E-04
   0.523E-07 0.215E+03 -.724E+01   0.676E-07 -.221E+03 0.901E+01   0.994E-17 0.574E+01 -.177E+01   0.135E-14 0.254E-04 0.526E-04
   0.666E-10 -.172E+03 -.101E+02   -.145E-08 0.177E+03 0.114E+02   0.400E-19 -.543E+01 -.129E+01   0.420E-14 -.761E-04 0.155E-04
   0.224E-07 0.172E+03 -.101E+02   0.145E-08 -.177E+03 0.114E+02   0.393E-19 0.543E+01 -.129E+01   0.194E-13 0.761E-04 0.155E-04
   0.171E-08 -.215E+03 0.128E+02   -.713E-07 0.239E+03 -.204E+02   0.479E-18 -.235E+02 0.757E+01   0.566E-13 0.245E-04 -.207E-03
   0.165E-06 0.215E+03 0.128E+02   0.713E-07 -.239E+03 -.204E+02   0.756E-18 0.235E+02 0.757E+01   0.188E-13 -.245E-04 -.207E-03
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.516E-05 -.904E+01   0.440E-14 -.284E-13 0.000E+00   0.234E-17 0.000E+00 0.904E+01   0.794E-13 -.216E-10 -.278E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38702      2.33900        -0.000000      0.014871      0.003054
      1.18517     29.61298      0.33699         0.000000     -0.014871      0.003054
      0.00000      1.47256      2.59040         0.000000      0.002686      0.000827
      1.18517     28.52744      0.58840         0.000000     -0.002686      0.000827
      0.00000      0.27364      0.86401         0.000000      0.000780     -0.003882
      1.18517     29.72636      2.86601         0.000000     -0.000780     -0.003882
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000414


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35073699 eV

  energy  without entropy=      -41.35073699  energy(sigma->0) =      -41.35073699
  enthalpy is  TOTEN    =       -41.35055927 eV   P V=        0.00017771

 d Force = 0.7785856E-08[-0.335E-08, 0.189E-07]  d Energy = 0.1155079E-07-0.376E-08
 d Force = 0.3463451E-02[ 0.346E-02, 0.346E-02]  d Ewald  = 0.9155106E-02-0.569E-02


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


    POTLOK:  cpu time    0.0696: real time    0.0701


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




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


    WAVPRE:  cpu time    0.0283: real time    0.0293
    FEWALD:  cpu time    0.0009: real time    0.0009
    GENKIN:  cpu time    0.0213: real time    0.0213
    ORTHCH:  cpu time    0.0095: real time    0.0095
     LOOP+:  cpu time    1.2684: real time    1.2778


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


    POTLOK:  cpu time    0.0692: real time    0.0703
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2613: real time    0.2621
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0454: real time    0.0455
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3801: real time    0.3821

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.7972953E-04  (-0.1152715E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973773 magnetization 

 Broyden mixing:
  rms(total) = 0.91502E-03    rms(broyden)= 0.91480E-03
  rms(prec ) = 0.93146E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25409283
  Ewald energy   TEWEN  =      7403.09243161
  -Hartree energ DENC   =     -8111.67686936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13199964
  PAW double counting   =      1783.88452359    -1788.16336505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82762766
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92819812 eV

  energy without entropy =      -40.92819812  energy(sigma->0) =      -40.92819812


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0656: real time    0.0661
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.3370: real time    0.3380
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0454: real time    0.0455
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4520: real time    0.4536

 eigenvalue-minimisations  :   596
 total energy-change (2. order) :-0.1004488E-05  (-0.2042229E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973134 magnetization 

 Broyden mixing:
  rms(total) = 0.55216E-03    rms(broyden)= 0.55214E-03
  rms(prec ) = 0.56069E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1308
  1.1308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25409283
  Ewald energy   TEWEN  =      7403.09243161
  -Hartree energ DENC   =     -8111.68453416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13241633
  PAW double counting   =      1783.66511380    -1787.94377033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82056549
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92819912 eV

  energy without entropy =      -40.92819912  energy(sigma->0) =      -40.92819912


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0656: real time    0.0660
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2994: real time    0.3007
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4146: real time    0.4164

 eigenvalue-minimisations  :   498
 total energy-change (2. order) : 0.9332280E-07  (-0.5577690E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973306 magnetization 

 Broyden mixing:
  rms(total) = 0.29419E-03    rms(broyden)= 0.29418E-03
  rms(prec ) = 0.29846E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6261
  0.9522  2.3000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25409283
  Ewald energy   TEWEN  =      7403.09243161
  -Hartree energ DENC   =     -8111.68377997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13240748
  PAW double counting   =      1783.43685727    -1787.71534341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82148111
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92819903 eV

  energy without entropy =      -40.92819903  energy(sigma->0) =      -40.92819903


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0647: real time    0.0652
    SETDIJ:  cpu time    0.0006: real time    0.0007
     EDDAV:  cpu time    0.3074: real time    0.3085
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4215: real time    0.4233

 eigenvalue-minimisations  :   530
 total energy-change (2. order) :-0.1222702E-07  (-0.1825351E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973381 magnetization 

 Broyden mixing:
  rms(total) = 0.48573E-04    rms(broyden)= 0.48572E-04
  rms(prec ) = 0.52036E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5283
  2.4630  1.0609  1.0609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25409283
  Ewald energy   TEWEN  =      7403.09243161
  -Hartree energ DENC   =     -8111.68822270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13253298
  PAW double counting   =      1783.17440276    -1787.45275406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.81729874
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92819904 eV

  energy without entropy =      -40.92819904  energy(sigma->0) =      -40.92819904


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




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


    POTLOK:  cpu time    0.0645: real time    0.0650
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2601: real time    0.2609
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0455: real time    0.0456
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3745: real time    0.3759

 eigenvalue-minimisations  :   414
 total energy-change (2. order) : 0.1735521E-07  (-0.2898804E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973341 magnetization 

 Broyden mixing:
  rms(total) = 0.17004E-04    rms(broyden)= 0.17004E-04
  rms(prec ) = 0.19882E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4521
  2.4640  0.9961  0.9961  1.3519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25409283
  Ewald energy   TEWEN  =      7403.09243161
  -Hartree energ DENC   =     -8111.69196854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13260533
  PAW double counting   =      1783.14910382    -1787.42745921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.81362114
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92819903 eV

  energy without entropy =      -40.92819903  energy(sigma->0) =      -40.92819903


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0646: real time    0.0651
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2474: real time    0.2483
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3128: real time    0.3141

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.4710955E-08  (-0.8529981E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973341 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25409283
  Ewald energy   TEWEN  =      7403.09243161
  -Hartree energ DENC   =     -8111.69415259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13262621
  PAW double counting   =      1783.14663477    -1787.42499332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.81145482
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92819902 eV

  energy without entropy =      -40.92819902  energy(sigma->0) =      -40.92819902


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




 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 -60.2178       2 -60.2178       3 -40.9937       4 -40.9937       5 -73.0049
       6 -73.0049
 
 
 
 E-fermi :  -3.7852     XC(G=0):  -1.8238     alpha+bet : -1.5081


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2237      2.00000
      2     -20.9519      2.00000
      3     -18.1578      2.00000
      4     -13.6957      2.00000
      5     -11.3199      2.00000
      6     -10.1047      2.00000
      7      -8.9290      2.00000
      8      -6.8902      2.00000
      9      -4.7368      2.00000
     10      -3.9153      2.00000
     11       0.3441      0.00000
     12       0.5128      0.00000
     13       1.2741      0.00000
     14       1.5008      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9184      2.00000
      2     -20.7151      2.00000
      3     -17.9268      2.00000
      4     -13.3915      2.00000
      5     -11.4916      2.00000
      6     -11.1531      2.00000
      7      -9.1203      2.00000
      8      -8.0916      2.00000
      9      -4.7566      2.00000
     10      -3.8428      2.00000
     11       0.7063      0.00000
     12       0.7925      0.00000
     13       1.6858      0.00000
     14       1.9147      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0127      2.00000
      2     -20.1111      2.00000
      3     -17.3801      2.00000
      4     -13.9390      2.00000
      5     -12.4940      2.00000
      6     -11.2999      2.00000
      7     -10.2534      2.00000
      8      -9.5848      2.00000
      9      -4.9083      2.00000
     10      -3.9275      2.00000
     11       1.2236      0.00000
     12       1.7342      0.00000
     13       1.7547      0.00000
     14       2.9247      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5478      2.00000
      2     -20.0187      2.00000
      3     -17.0569      2.00000
      4     -14.6610      2.00000
      5     -13.5495      2.00000
      6     -11.6633      2.00000
      7     -11.1866      2.00000
      8      -9.4835      2.00000
      9      -5.2925      2.00000
     10      -4.4855      2.00000
     11       1.3300      0.00000
     12       3.1689      0.00000
     13       3.2973      0.00000
     14       4.9955      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6619      2.00000
      2     -21.6619      2.00000
      3     -15.7470      2.00000
      4     -15.7470      2.00000
      5     -13.3725      2.00000
      6     -13.3725      2.00000
      7      -9.8858      2.00000
      8      -9.8858      2.00000
      9      -5.2385      2.00000
     10      -5.2385      2.00000
     11       2.6993      0.00000
     12       2.6993      0.00000
     13       5.0245      0.00000
     14       5.0245      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.7998      2.00000
      2     -22.6081      2.00000
      3     -16.3154      2.00000
      4     -12.8851      2.00000
      5     -12.3099      2.00000
      6      -9.7486      2.00000
      7      -8.8650      2.00000
      8      -7.5344      2.00000
      9      -5.3143      2.00000
     10      -4.4532      2.00000
     11       0.7670      0.00000
     12       0.9534      0.00000
     13       1.8493      0.00000
     14       2.0598      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4971      2.00000
      2     -22.3357      2.00000
      3     -16.1532      2.00000
      4     -12.6225      2.00000
      5     -12.1832      2.00000
      6     -11.0736      2.00000
      7      -9.1798      2.00000
      8      -8.5663      2.00000
      9      -5.1674      2.00000
     10      -4.3820      2.00000
     11       1.1452      0.00000
     12       1.2272      0.00000
     13       2.2608      0.00000
     14       2.4846      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6008      2.00000
      2     -21.5650      2.00000
      3     -16.0834      2.00000
      4     -13.3014      2.00000
      5     -12.6366      2.00000
      6     -11.7106      2.00000
      7     -10.6197      2.00000
      8      -9.1703      2.00000
      9      -5.0391      2.00000
     10      -4.4471      2.00000
     11       1.4665      0.00000
     12       2.1953      0.00000
     13       2.7416      0.00000
     14       3.5180      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1634      2.00000
      2     -20.6681      2.00000
      3     -17.3536      2.00000
      4     -14.9248      2.00000
      5     -13.2845      2.00000
      6     -10.9522      2.00000
      7     -10.5674      2.00000
      8      -9.4866      2.00000
      9      -5.3229      2.00000
     10      -4.9591      2.00000
     11       1.6828      0.00000
     12       3.6185      0.00000
     13       3.6813      0.00000
     14       5.0603      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4092      2.00000
      2     -21.4092      2.00000
      3     -17.0456      2.00000
      4     -17.0456      2.00000
      5     -12.0873      2.00000
      6     -12.0873      2.00000
      7      -9.5976      2.00000
      8      -9.5976      2.00000
      9      -5.5314      2.00000
     10      -5.5314      2.00000
     11       3.0008      0.00000
     12       3.0008      0.00000
     13       4.8343      0.00000
     14       4.8343      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5532      2.00000
      2     -24.5532      2.00000
      3     -14.1294      2.00000
      4     -14.1294      2.00000
      5     -10.5362      2.00000
      6     -10.5362      2.00000
      7      -8.7710      2.00000
      8      -8.7710      2.00000
      9      -5.4436      2.00000
     10      -5.4436      2.00000
     11       2.0958      0.00000
     12       2.0958      0.00000
     13       2.6795      0.00000
     14       2.6795      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2595      2.00000
      2     -24.2595      2.00000
      3     -14.0065      2.00000
      4     -14.0065      2.00000
      5     -10.6746      2.00000
      6     -10.6746      2.00000
      7      -9.7634      2.00000
      8      -9.7634      2.00000
      9      -5.3240      2.00000
     10      -5.3240      2.00000
     11       2.4442      0.00000
     12       2.4442      0.00000
     13       3.0168      0.00000
     14       3.0168      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3982      2.00000
      2     -23.3982      2.00000
      3     -14.4112      2.00000
      4     -14.4112      2.00000
      5     -11.9861      2.00000
      6     -11.9861      2.00000
      7      -9.7722      2.00000
      8      -9.7722      2.00000
      9      -5.2186      2.00000
     10      -5.2186      2.00000
     11       2.6785      0.00000
     12       2.6785      0.00000
     13       3.7941      0.00000
     14       3.7941      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0794      2.00000
      2     -22.0794      2.00000
      3     -16.5621      2.00000
      4     -16.5621      2.00000
      5     -11.6521      2.00000
      6     -11.6521      2.00000
      7      -9.4495      2.00000
      8      -9.4495      2.00000
      9      -5.4138      2.00000
     10      -5.4138      2.00000
     11       2.5016      0.00000
     12       2.5016      0.00000
     13       4.3306      0.00000
     14       4.3306      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0729      2.00000
      2     -21.0729      2.00000
      3     -17.9984      2.00000
      4     -17.9984      2.00000
      5     -11.2113      2.00000
      6     -11.2113      2.00000
      7      -9.3832      2.00000
      8      -9.3832      2.00000
      9      -5.6075      2.00000
     10      -5.6075      2.00000
     11       2.4377      0.00000
     12       2.4377      0.00000
     13       4.6515      0.00000
     14       4.6515      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.226   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.358  -3.265  -0.112   0.010   0.000  -0.040  -0.005   0.000
 -3.265   1.549   0.156   0.023   0.000   0.030   0.005   0.000
 -0.112   0.156   1.621   0.030   0.000   0.128  -0.004   0.000
  0.010   0.023   0.030   1.461   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.512   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0452: real time    0.0453
    FORLOC:  cpu time    0.0071: real time    0.0072
    FORNL :  cpu time    0.0143: real time    0.0143
    STRESS:  cpu time    0.1441: real time    0.1446
    FORCOR:  cpu time    0.0709: real time    0.0711
    FORHAR:  cpu time    0.0213: real time    0.0214
    MIXING:  cpu time    0.0035: real time    0.0035
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42255

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0182: real time    0.0185

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25409     6.25409     6.25409
  Ewald    8052.34219 -8667.63009  8018.38007    -0.00000     0.00000    -0.00000
  Hartree  8048.02783 -7975.70462  8039.38035    -0.00000     0.00000     0.00000
  E(xc)     -79.67902   -80.58169   -79.68792    -0.00000     0.00000     0.00000
  Local  -16319.90210 16388.02829-16283.59924     0.00000    -0.00000     0.00000
  n-local   -36.25179   -43.95415   -36.71525    -0.00000     0.00000     0.21243
  augment     1.21263     2.43508     1.37653    -0.00000    -0.00000     0.00000
  Kinetic   328.41824   371.16940   335.03453     0.00000    -0.00000    -1.49642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42727    -0.06814    -0.43148     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00520    -0.05184    -0.00833     0.00000     0.00000     0.00000
  in kB      -0.02926    -0.29166    -0.04688     0.00000     0.00000     0.00000
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.75
      direct lattice vectors                 reciprocal lattice vectors
     2.370581570  0.000000000  0.000000000     0.421837414  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.004004800     0.000000000  0.000000000  0.249749950

  length of vectors
     2.370581570 30.000000000  4.004004800     0.421837414  0.033333333  0.249749950


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.215E+03 -.727E+01   -.676E-07 0.221E+03 0.904E+01   -.615E-17 -.574E+01 -.177E+01   0.381E-14 0.140E-03 -.212E-04
   0.524E-07 0.215E+03 -.727E+01   0.676E-07 -.221E+03 0.904E+01   -.284E-19 0.574E+01 -.177E+01   -.271E-13 -.140E-03 -.212E-04
   0.665E-10 -.172E+03 -.101E+02   -.145E-08 0.177E+03 0.114E+02   -.630E-19 -.543E+01 -.128E+01   0.616E-15 0.135E-03 -.181E-05
   0.224E-07 0.172E+03 -.101E+02   0.145E-08 -.177E+03 0.114E+02   0.849E-19 0.543E+01 -.128E+01   -.102E-13 -.135E-03 -.181E-05
   0.171E-08 -.215E+03 0.128E+02   -.713E-07 0.239E+03 -.204E+02   -.227E-17 -.235E+02 0.758E+01   -.515E-13 0.174E-03 0.793E-05
   0.165E-06 0.215E+03 0.128E+02   0.713E-07 -.239E+03 -.204E+02   0.251E-17 0.235E+02 0.758E+01   0.127E-12 -.174E-03 0.793E-05
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.516E-05 -.906E+01   -.324E-14 -.284E-13 0.000E+00   -.591E-17 0.355E-14 0.906E+01   0.431E-13 -.838E-11 -.302E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38743      2.33919        -0.000000      0.003232     -0.000360
      1.18529     29.61257      0.33719         0.000000     -0.003232     -0.000360
      0.00000      1.47304      2.59013        -0.000000      0.001806      0.002681
      1.18529     28.52696      0.58813        -0.000000     -0.001806      0.002681
      0.00000      0.27355      0.86407         0.000000     -0.005588     -0.002321
      1.18529     29.72645      2.86607        -0.000000      0.005588     -0.002321
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000350


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35074692 eV

  energy  without entropy=      -41.35074692  energy(sigma->0) =      -41.35074692
  enthalpy is  TOTEN    =       -41.35056919 eV   P V=        0.00017773

 d Force = 0.9230327E-05[ 0.353E-05, 0.149E-04]  d Energy = 0.9914632E-05-0.684E-06
 d Force = 0.3028961E+00[ 0.303E+00, 0.303E+00]  d Ewald  = 0.1103163E+01-0.800E+00


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


    POTLOK:  cpu time    0.0658: real time    0.0659


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000010  1 .order   -0.000010   -0.000017   -0.000003
  (g-gl).g = 0.549E-05      g.g   = 0.554E-05  gl.gl    = 0.121E-04
 g(Force)  = 0.490E-05   g(Stress)= 0.635E-06 ortho     = 0.124E-08
 gamma     =   0.45309
 trial     =   3.05839
 opt step  =   3.73565  (harmonic =   3.71646) maximal distance =0.00058157
 next E    =   -41.350570   (d E  =  -0.00001)


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


    WAVPRE:  cpu time    0.0285: real time    0.0293
    FEWALD:  cpu time    0.0008: real time    0.0008
    GENKIN:  cpu time    0.0214: real time    0.0215
    ORTHCH:  cpu time    0.0092: real time    0.0093
     LOOP+:  cpu time    2.8160: real time    2.8286


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


    POTLOK:  cpu time    0.0651: real time    0.0657
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2725: real time    0.2742
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0454: real time    0.0455
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3882: real time    0.3906

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1594039E-04  (-0.5672148E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6972999 magnetization 

 Broyden mixing:
  rms(total) = 0.20448E-03    rms(broyden)= 0.20443E-03
  rms(prec ) = 0.20830E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25395523
  Ewald energy   TEWEN  =      7402.84814938
  -Hartree energ DENC   =     -8111.45787537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13159696
  PAW double counting   =      1783.14372683    -1787.42208602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.80229825
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92821497 eV

  energy without entropy =      -40.92821497  energy(sigma->0) =      -40.92821497


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0653: real time    0.0658
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.3223: real time    0.3234
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0453
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4368: real time    0.4385

 eigenvalue-minimisations  :   554
 total energy-change (2. order) :-0.3143577E-07  (-0.8703344E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6972875 magnetization 

 Broyden mixing:
  rms(total) = 0.12003E-03    rms(broyden)= 0.12002E-03
  rms(prec ) = 0.12207E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1908
  1.1908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25395523
  Ewald energy   TEWEN  =      7402.84814938
  -Hartree energ DENC   =     -8111.46024021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13169232
  PAW double counting   =      1783.09423755    -1787.37255510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.80007044
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92821500 eV

  energy without entropy =      -40.92821500  energy(sigma->0) =      -40.92821500


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0648: real time    0.0652
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2614: real time    0.2625
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3273: real time    0.3288

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.3983814E-08  (-0.2794717E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6972875 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25395523
  Ewald energy   TEWEN  =      7402.84814938
  -Hartree energ DENC   =     -8111.46092316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13169663
  PAW double counting   =      1783.04132722    -1787.31960600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79943057
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92821499 eV

  energy without entropy =      -40.92821499  energy(sigma->0) =      -40.92821499


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




 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 -60.2175       2 -60.2175       3 -40.9939       4 -40.9939       5 -73.0045
       6 -73.0045
 
 
 
 E-fermi :  -3.7850     XC(G=0):  -1.8252     alpha+bet : -1.5081


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2226      2.00000
      2     -20.9507      2.00000
      3     -18.1571      2.00000
      4     -13.6949      2.00000
      5     -11.3201      2.00000
      6     -10.1039      2.00000
      7      -8.9285      2.00000
      8      -6.8895      2.00000
      9      -4.7360      2.00000
     10      -3.9157      2.00000
     11       0.3440      0.00000
     12       0.5126      0.00000
     13       1.2738      0.00000
     14       1.4972      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9174      2.00000
      2     -20.7140      2.00000
      3     -17.9261      2.00000
      4     -13.3907      2.00000
      5     -11.4907      2.00000
      6     -11.1533      2.00000
      7      -9.1198      2.00000
      8      -8.0908      2.00000
      9      -4.7559      2.00000
     10      -3.8433      2.00000
     11       0.7062      0.00000
     12       0.7924      0.00000
     13       1.6852      0.00000
     14       1.9110      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0117      2.00000
      2     -20.1100      2.00000
      3     -17.3795      2.00000
      4     -13.9379      2.00000
      5     -12.4933      2.00000
      6     -11.2997      2.00000
      7     -10.2528      2.00000
      8      -9.5845      2.00000
      9      -4.9077      2.00000
     10      -3.9279      2.00000
     11       1.2233      0.00000
     12       1.7341      0.00000
     13       1.7548      0.00000
     14       2.9238      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5468      2.00000
      2     -20.0179      2.00000
      3     -17.0561      2.00000
      4     -14.6600      2.00000
      5     -13.5487      2.00000
      6     -11.6627      2.00000
      7     -11.1861      2.00000
      8      -9.4835      2.00000
      9      -5.2921      2.00000
     10      -4.4858      2.00000
     11       1.3296      0.00000
     12       3.1691      0.00000
     13       3.2971      0.00000
     14       4.9940      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6611      2.00000
      2     -21.6611      2.00000
      3     -15.7461      2.00000
      4     -15.7461      2.00000
      5     -13.3716      2.00000
      6     -13.3716      2.00000
      7      -9.8856      2.00000
      8      -9.8856      2.00000
      9      -5.2384      2.00000
     10      -5.2384      2.00000
     11       2.6988      0.00000
     12       2.6988      0.00000
     13       5.0246      0.00000
     14       5.0246      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.7987      2.00000
      2     -22.6070      2.00000
      3     -16.3148      2.00000
      4     -12.8842      2.00000
      5     -12.3098      2.00000
      6      -9.7478      2.00000
      7      -8.8646      2.00000
      8      -7.5336      2.00000
      9      -5.3137      2.00000
     10      -4.4535      2.00000
     11       0.7670      0.00000
     12       0.9533      0.00000
     13       1.8487      0.00000
     14       2.0562      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4960      2.00000
      2     -22.3346      2.00000
      3     -16.1526      2.00000
      4     -12.6217      2.00000
      5     -12.1832      2.00000
      6     -11.0728      2.00000
      7      -9.1792      2.00000
      8      -8.5656      2.00000
      9      -5.1668      2.00000
     10      -4.3824      2.00000
     11       1.1452      0.00000
     12       1.2272      0.00000
     13       2.2600      0.00000
     14       2.4809      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.5998      2.00000
      2     -21.5640      2.00000
      3     -16.0829      2.00000
      4     -13.3005      2.00000
      5     -12.6361      2.00000
      6     -11.7098      2.00000
      7     -10.6192      2.00000
      8      -9.1698      2.00000
      9      -5.0385      2.00000
     10      -4.4474      2.00000
     11       1.4663      0.00000
     12       2.1952      0.00000
     13       2.7414      0.00000
     14       3.5172      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1625      2.00000
      2     -20.6672      2.00000
      3     -17.3528      2.00000
      4     -14.9240      2.00000
      5     -13.2837      2.00000
      6     -10.9516      2.00000
      7     -10.5669      2.00000
      8      -9.4865      2.00000
      9      -5.3224      2.00000
     10      -4.9592      2.00000
     11       1.6824      0.00000
     12       3.6183      0.00000
     13       3.6815      0.00000
     14       5.0602      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4084      2.00000
      2     -21.4084      2.00000
      3     -17.0447      2.00000
      4     -17.0447      2.00000
      5     -12.0866      2.00000
      6     -12.0866      2.00000
      7      -9.5974      2.00000
      8      -9.5974      2.00000
      9      -5.5310      2.00000
     10      -5.5310      2.00000
     11       3.0003      0.00000
     12       3.0003      0.00000
     13       4.8344      0.00000
     14       4.8344      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5522      2.00000
      2     -24.5522      2.00000
      3     -14.1291      2.00000
      4     -14.1291      2.00000
      5     -10.5353      2.00000
      6     -10.5353      2.00000
      7      -8.7702      2.00000
      8      -8.7702      2.00000
      9      -5.4437      2.00000
     10      -5.4437      2.00000
     11       2.0958      0.00000
     12       2.0958      0.00000
     13       2.6793      0.00000
     14       2.6793      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2585      2.00000
      2     -24.2584      2.00000
      3     -14.0062      2.00000
      4     -14.0062      2.00000
      5     -10.6739      2.00000
      6     -10.6739      2.00000
      7      -9.7624      2.00000
      8      -9.7624      2.00000
      9      -5.3241      2.00000
     10      -5.3241      2.00000
     11       2.4442      0.00000
     12       2.4442      0.00000
     13       3.0166      0.00000
     14       3.0166      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3971      2.00000
      2     -23.3971      2.00000
      3     -14.4107      2.00000
      4     -14.4106      2.00000
      5     -11.9855      2.00000
      6     -11.9855      2.00000
      7      -9.7713      2.00000
      8      -9.7713      2.00000
      9      -5.2185      2.00000
     10      -5.2185      2.00000
     11       2.6784      0.00000
     12       2.6784      0.00000
     13       3.7939      0.00000
     14       3.7939      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0785      2.00000
      2     -22.0785      2.00000
      3     -16.5613      2.00000
      4     -16.5613      2.00000
      5     -11.6516      2.00000
      6     -11.6516      2.00000
      7      -9.4491      2.00000
      8      -9.4491      2.00000
      9      -5.4134      2.00000
     10      -5.4134      2.00000
     11       2.5015      0.00000
     12       2.5015      0.00000
     13       4.3305      0.00000
     14       4.3305      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0720      2.00000
      2     -21.0720      2.00000
      3     -17.9975      2.00000
      4     -17.9975      2.00000
      5     -11.2107      2.00000
      6     -11.2107      2.00000
      7      -9.3831      2.00000
      8      -9.3831      2.00000
      9      -5.6069      2.00000
     10      -5.6069      2.00000
     11       2.4377      0.00000
     12       2.4377      0.00000
     13       4.6510      0.00000
     14       4.6510      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.226   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.358  -3.265  -0.112   0.010   0.000  -0.040  -0.005   0.000
 -3.265   1.548   0.156   0.023   0.000   0.030   0.005   0.000
 -0.112   0.156   1.621   0.030   0.000   0.128  -0.004   0.000
  0.010   0.023   0.030   1.461   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.512   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0456: real time    0.0457
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0144: real time    0.0144
    STRESS:  cpu time    0.1441: real time    0.1446
    FORCOR:  cpu time    0.0712: real time    0.0715
    FORHAR:  cpu time    0.0207: real time    0.0207
    MIXING:  cpu time    0.0034: real time    0.0034
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42253

 E6    (eV) :    -0.3059
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0179: real time    0.0184

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25396     6.25396     6.25396
  Ewald    8052.07443 -8667.33377  8018.10722    -0.00000     0.00000     0.00000
  Hartree  8047.79128 -7975.46420  8039.14374    -0.00000     0.00000     0.00000
  E(xc)     -79.67813   -80.58062   -79.68712    -0.00000     0.00000     0.00000
  Local  -16319.40085 16387.49888-16283.09578     0.00000    -0.00000     0.00000
  n-local   -36.24948   -43.95106   -36.71395    -0.00000     0.00000     0.21248
  augment     1.21267     2.43489     1.37669     0.00000    -0.00000    -0.00000
  Kinetic   328.41311   371.15473   335.03656     0.00000    -0.00000    -1.49652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42725    -0.06815    -0.43147     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01028    -0.05534    -0.01015     0.00000     0.00000     0.00000
  in kB      -0.05783    -0.31139    -0.05711     0.00000     0.00000     0.00000
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.76
      direct lattice vectors                 reciprocal lattice vectors
     2.370634730  0.000000000  0.000000000     0.421827955  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.004003110     0.000000000  0.000000000  0.249750056

  length of vectors
     2.370634730 30.000000000  4.004003110     0.421827955  0.033333333  0.249750056


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.216E+03 -.728E+01   -.676E-07 0.221E+03 0.905E+01   0.599E-17 -.575E+01 -.177E+01   0.328E-13 0.106E-05 0.101E-03
   0.524E-07 0.216E+03 -.728E+01   0.676E-07 -.221E+03 0.905E+01   0.252E-17 0.575E+01 -.177E+01   -.257E-13 -.106E-05 0.101E-03
   0.665E-10 -.172E+03 -.101E+02   -.145E-08 0.177E+03 0.114E+02   0.118E-19 -.543E+01 -.128E+01   0.418E-14 0.113E-03 0.120E-04
   0.224E-07 0.172E+03 -.101E+02   0.145E-08 -.177E+03 0.114E+02   0.351E-19 0.543E+01 -.128E+01   -.827E-13 -.113E-03 0.120E-04
   0.171E-08 -.215E+03 0.129E+02   -.713E-07 0.239E+03 -.204E+02   -.645E-18 -.235E+02 0.759E+01   -.385E-12 0.208E-04 -.113E-03
   0.165E-06 0.215E+03 0.129E+02   0.713E-07 -.239E+03 -.204E+02   -.112E-17 0.235E+02 0.759E+01   -.115E-12 -.208E-04 -.113E-03
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.516E-05 -.907E+01   0.661E-14 0.284E-13 0.355E-14   0.680E-17 0.000E+00 0.907E+01   -.572E-12 -.510E-11 0.388E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38752      2.33923        -0.000000      0.000710     -0.001145
      1.18532     29.61248      0.33723         0.000000     -0.000710     -0.001145
      0.00000      1.47314      2.59007         0.000000      0.001606      0.003104
      1.18532     28.52686      0.58807         0.000000     -0.001606      0.003104
      0.00000      0.27353      0.86409         0.000000     -0.007006     -0.001959
      1.18532     29.72647      2.86609        -0.000000      0.007006     -0.001959
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000352


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35074723 eV

  energy  without entropy=      -41.35074723  energy(sigma->0) =      -41.35074723
  enthalpy is  TOTEN    =       -41.35056950 eV   P V=        0.00017773

 d Force = 0.5045339E-06[ 0.228E-06, 0.781E-06]  d Energy = 0.3127433E-06 0.192E-06
 d Force = 0.6709616E-01[ 0.671E-01, 0.671E-01]  d Ewald  = 0.2442822E+00-0.177E+00


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


    POTLOK:  cpu time    0.0662: real time    0.0665


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




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


    WAVPRE:  cpu time    0.0289: real time    0.0298
    FEWALD:  cpu time    0.0005: real time    0.0005
    GENKIN:  cpu time    0.0212: real time    0.0213
    ORTHCH:  cpu time    0.0097: real time    0.0097
     LOOP+:  cpu time    1.6132: real time    1.6219


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


    POTLOK:  cpu time    0.0654: real time    0.0662
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2612: real time    0.2631
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0455: real time    0.0457
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3764: real time    0.3794

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.2086078E-04  (-0.6306509E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973499 magnetization 

 Broyden mixing:
  rms(total) = 0.62408E-03    rms(broyden)= 0.62379E-03
  rms(prec ) = 0.63391E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25443237
  Ewald energy   TEWEN  =      7403.43959435
  -Hartree energ DENC   =     -8112.05343403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13328857
  PAW double counting   =      1782.98399422    -1787.26224311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.80044279
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92819414 eV

  energy without entropy =      -40.92819414  energy(sigma->0) =      -40.92819414


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0649: real time    0.0654
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3154: real time    0.3178
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0456
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4301: real time    0.4332

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.6500386E-06  (-0.1149120E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973574 magnetization 

 Broyden mixing:
  rms(total) = 0.40925E-03    rms(broyden)= 0.40924E-03
  rms(prec ) = 0.41630E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0101
  1.0101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25443237
  Ewald energy   TEWEN  =      7403.43959435
  -Hartree energ DENC   =     -8112.05530354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13317560
  PAW double counting   =      1783.07381692    -1787.35210247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79842429
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92819479 eV

  energy without entropy =      -40.92819479  energy(sigma->0) =      -40.92819479


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0645: real time    0.0653
    SETDIJ:  cpu time    0.0011: real time    0.0012
     EDDAV:  cpu time    0.3078: real time    0.3096
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0456: real time    0.0459
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4226: real time    0.4256

 eigenvalue-minimisations  :   530
 total energy-change (2. order) : 0.9977862E-07  (-0.4409591E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973644 magnetization 

 Broyden mixing:
  rms(total) = 0.22857E-03    rms(broyden)= 0.22857E-03
  rms(prec ) = 0.23194E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4964
  1.0427  1.9501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25443237
  Ewald energy   TEWEN  =      7403.43959435
  -Hartree energ DENC   =     -8112.05384619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13299705
  PAW double counting   =      1783.14459351    -1787.42292782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79965424
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92819469 eV

  energy without entropy =      -40.92819469  energy(sigma->0) =      -40.92819469


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0648: real time    0.0653
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2912: real time    0.2926
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4057: real time    0.4076

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1476474E-07  (-0.1706808E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973685 magnetization 

 Broyden mixing:
  rms(total) = 0.44361E-04    rms(broyden)= 0.44360E-04
  rms(prec ) = 0.45424E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4600
  2.2603  1.0599  1.0599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25443237
  Ewald energy   TEWEN  =      7403.43959435
  -Hartree energ DENC   =     -8112.05467425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13287866
  PAW double counting   =      1783.21134805    -1787.48976729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79862288
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92819470 eV

  energy without entropy =      -40.92819470  energy(sigma->0) =      -40.92819470


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0648: real time    0.0652
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3044: real time    0.3056
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3701: real time    0.3718

 eigenvalue-minimisations  :   510
 total energy-change (2. order) :-0.8259576E-08  (-0.2234613E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973685 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25443237
  Ewald energy   TEWEN  =      7403.43959435
  -Hartree energ DENC   =     -8112.05633595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13290003
  PAW double counting   =      1783.21884615    -1787.49729062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79695732
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92819471 eV

  energy without entropy =      -40.92819471  energy(sigma->0) =      -40.92819471


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




 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 -60.2171       2 -60.2171       3 -40.9931       4 -40.9931       5 -73.0039
       6 -73.0039
 
 
 
 E-fermi :  -3.7841     XC(G=0):  -1.8245     alpha+bet : -1.5082


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2232      2.00000
      2     -20.9506      2.00000
      3     -18.1568      2.00000
      4     -13.6949      2.00000
      5     -11.3199      2.00000
      6     -10.1049      2.00000
      7      -8.9277      2.00000
      8      -6.8905      2.00000
      9      -4.7335      2.00000
     10      -3.9160      2.00000
     11       0.3446      0.00000
     12       0.5128      0.00000
     13       1.2757      0.00000
     14       1.4972      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9180      2.00000
      2     -20.7138      2.00000
      3     -17.9258      2.00000
      4     -13.3907      2.00000
      5     -11.4917      2.00000
      6     -11.1529      2.00000
      7      -9.1190      2.00000
      8      -8.0918      2.00000
      9      -4.7535      2.00000
     10      -3.8435      2.00000
     11       0.7068      0.00000
     12       0.7926      0.00000
     13       1.6871      0.00000
     14       1.9110      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0123      2.00000
      2     -20.1098      2.00000
      3     -17.3792      2.00000
      4     -13.9388      2.00000
      5     -12.4932      2.00000
      6     -11.2995      2.00000
      7     -10.2519      2.00000
      8      -9.5852      2.00000
      9      -4.9058      2.00000
     10      -3.9280      2.00000
     11       1.2244      0.00000
     12       1.7345      0.00000
     13       1.7552      0.00000
     14       2.9255      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5473      2.00000
      2     -20.0177      2.00000
      3     -17.0566      2.00000
      4     -14.6601      2.00000
      5     -13.5491      2.00000
      6     -11.6616      2.00000
      7     -11.1858      2.00000
      8      -9.4838      2.00000
      9      -5.2910      2.00000
     10      -4.4857      2.00000
     11       1.3310      0.00000
     12       3.1697      0.00000
     13       3.2974      0.00000
     14       4.9956      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6613      2.00000
      2     -21.6613      2.00000
      3     -15.7465      2.00000
      4     -15.7465      2.00000
      5     -13.3710      2.00000
      6     -13.3710      2.00000
      7      -9.8854      2.00000
      8      -9.8854      2.00000
      9      -5.2381      2.00000
     10      -5.2381      2.00000
     11       2.7003      0.00000
     12       2.7003      0.00000
     13       5.0253      0.00000
     14       5.0253      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.7993      2.00000
      2     -22.6071      2.00000
      3     -16.3142      2.00000
      4     -12.8841      2.00000
      5     -12.3092      2.00000
      6      -9.7487      2.00000
      7      -8.8641      2.00000
      8      -7.5346      2.00000
      9      -5.3118      2.00000
     10      -4.4535      2.00000
     11       0.7674      0.00000
     12       0.9536      0.00000
     13       1.8505      0.00000
     14       2.0562      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4966      2.00000
      2     -22.3347      2.00000
      3     -16.1519      2.00000
      4     -12.6217      2.00000
      5     -12.1825      2.00000
      6     -11.0736      2.00000
      7      -9.1795      2.00000
      8      -8.5659      2.00000
      9      -5.1649      2.00000
     10      -4.3823      2.00000
     11       1.1456      0.00000
     12       1.2275      0.00000
     13       2.2618      0.00000
     14       2.4809      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6003      2.00000
      2     -21.5641      2.00000
      3     -16.0824      2.00000
      4     -13.3013      2.00000
      5     -12.6357      2.00000
      6     -11.7095      2.00000
      7     -10.6196      2.00000
      8      -9.1697      2.00000
      9      -5.0367      2.00000
     10      -4.4472      2.00000
     11       1.4670      0.00000
     12       2.1955      0.00000
     13       2.7421      0.00000
     14       3.5192      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1629      2.00000
      2     -20.6671      2.00000
      3     -17.3534      2.00000
      4     -14.9242      2.00000
      5     -13.2835      2.00000
      6     -10.9508      2.00000
      7     -10.5666      2.00000
      8      -9.4868      2.00000
      9      -5.3210      2.00000
     10      -4.9588      2.00000
     11       1.6835      0.00000
     12       3.6188      0.00000
     13       3.6821      0.00000
     14       5.0617      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4086      2.00000
      2     -21.4086      2.00000
      3     -17.0452      2.00000
      4     -17.0452      2.00000
      5     -12.0861      2.00000
      6     -12.0861      2.00000
      7      -9.5973      2.00000
      8      -9.5973      2.00000
      9      -5.5303      2.00000
     10      -5.5303      2.00000
     11       3.0016      0.00000
     12       3.0017      0.00000
     13       4.8356      0.00000
     14       4.8356      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5526      2.00000
      2     -24.5526      2.00000
      3     -14.1283      2.00000
      4     -14.1283      2.00000
      5     -10.5349      2.00000
      6     -10.5349      2.00000
      7      -8.7711      2.00000
      8      -8.7711      2.00000
      9      -5.4430      2.00000
     10      -5.4430      2.00000
     11       2.0960      0.00000
     12       2.0960      0.00000
     13       2.6797      0.00000
     14       2.6797      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2589      2.00000
      2     -24.2588      2.00000
      3     -14.0053      2.00000
      4     -14.0053      2.00000
      5     -10.6742      2.00000
      6     -10.6742      2.00000
      7      -9.7627      2.00000
      8      -9.7627      2.00000
      9      -5.3234      2.00000
     10      -5.3234      2.00000
     11       2.4447      0.00000
     12       2.4447      0.00000
     13       3.0168      0.00000
     14       3.0168      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3975      2.00000
      2     -23.3975      2.00000
      3     -14.4102      2.00000
      4     -14.4102      2.00000
      5     -11.9860      2.00000
      6     -11.9860      2.00000
      7      -9.7710      2.00000
      8      -9.7710      2.00000
      9      -5.2177      2.00000
     10      -5.2177      2.00000
     11       2.6794      0.00000
     12       2.6794      0.00000
     13       3.7941      0.00000
     14       3.7941      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0787      2.00000
      2     -22.0787      2.00000
      3     -16.5617      2.00000
      4     -16.5617      2.00000
      5     -11.6512      2.00000
      6     -11.6512      2.00000
      7      -9.4491      2.00000
      8      -9.4491      2.00000
      9      -5.4123      2.00000
     10      -5.4123      2.00000
     11       2.5029      0.00000
     12       2.5029      0.00000
     13       4.3308      0.00000
     14       4.3308      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0720      2.00000
      2     -21.0720      2.00000
      3     -17.9983      2.00000
      4     -17.9983      2.00000
      5     -11.2100      2.00000
      6     -11.2100      2.00000
      7      -9.3834      2.00000
      8      -9.3834      2.00000
      9      -5.6056      2.00000
     10      -5.6056      2.00000
     11       2.4390      0.00000
     12       2.4390      0.00000
     13       4.6516      0.00000
     14       4.6516      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.225   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.359  -3.265  -0.112   0.010   0.000  -0.040  -0.005   0.000
 -3.265   1.549   0.157   0.023   0.000   0.030   0.005   0.000
 -0.112   0.157   1.621   0.030   0.000   0.128  -0.004   0.000
  0.010   0.023   0.030   1.461   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.512   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0453: real time    0.0456
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0142: real time    0.0143
    STRESS:  cpu time    0.1443: real time    0.1447
    FORCOR:  cpu time    0.0702: real time    0.0704
    FORHAR:  cpu time    0.0210: real time    0.0210
    MIXING:  cpu time    0.0038: real time    0.0038
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42256

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0183: real time    0.0183

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25443     6.25443     6.25443
  Ewald    8052.73906 -8667.96932  8018.66958    -0.00000     0.00000    -0.00000
  Hartree  8048.39744 -7976.06493  8039.73077    -0.00000     0.00000     0.00000
  E(xc)     -79.67911   -80.58177   -79.68838    -0.00000     0.00000     0.00000
  Local  -16320.66088 16388.73424-16284.25312     0.00000    -0.00000     0.00000
  n-local   -36.25259   -43.95330   -36.71852    -0.00000     0.00000     0.21247
  augment     1.21259     2.43496     1.37706     0.00000     0.00000     0.00000
  Kinetic   328.41184   371.16012   335.05525     0.00000    -0.00000    -1.49739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42728    -0.06817    -0.43150     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00450    -0.05374    -0.00443     0.00000     0.00000     0.00000
  in kB      -0.02530    -0.30239    -0.02492     0.00000     0.00000     0.00000
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.74
      direct lattice vectors                 reciprocal lattice vectors
     2.370581002  0.000000000  0.000000000     0.421837515  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.003788390     0.000000000  0.000000000  0.249763450

  length of vectors
     2.370581002 30.000000000  4.003788390     0.421837515  0.033333333  0.249763450


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.216E+03 -.727E+01   -.676E-07 0.221E+03 0.903E+01   0.323E-17 -.575E+01 -.177E+01   0.149E-12 0.115E-03 0.631E-04
   0.523E-07 0.216E+03 -.727E+01   0.676E-07 -.221E+03 0.903E+01   0.195E-17 0.575E+01 -.177E+01   0.129E-13 -.115E-03 0.631E-04
   0.665E-10 -.172E+03 -.101E+02   -.145E-08 0.177E+03 0.114E+02   0.347E-19 -.543E+01 -.128E+01   0.174E-13 0.107E-03 0.210E-04
   0.224E-07 0.172E+03 -.101E+02   0.145E-08 -.177E+03 0.114E+02   0.438E-19 0.543E+01 -.128E+01   -.253E-14 -.107E-03 0.210E-04
   0.171E-08 -.215E+03 0.128E+02   -.713E-07 0.239E+03 -.204E+02   0.166E-17 -.235E+02 0.759E+01   -.797E-13 -.199E-03 -.998E-04
   0.165E-06 0.215E+03 0.128E+02   0.713E-07 -.239E+03 -.204E+02   0.796E-20 0.235E+02 0.759E+01   0.828E-15 0.199E-03 -.998E-04
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.516E-05 -.907E+01   -.197E-13 0.284E-13 0.000E+00   0.692E-17 -.355E-14 0.907E+01   0.980E-13 -.355E-10 -.316E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38767      2.33913        -0.000000      0.001188     -0.003392
      1.18529     29.61233      0.33724        -0.000000     -0.001188     -0.003392
      0.00000      1.47334      2.58995         0.000000      0.001055      0.001753
      1.18529     28.52666      0.58806         0.000000     -0.001055      0.001753
      0.00000      0.27329      0.86400         0.000000     -0.002478      0.001639
      1.18529     29.72671      2.86589        -0.000000      0.002478      0.001639
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000313


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35075085 eV

  energy  without entropy=      -41.35075085  energy(sigma->0) =      -41.35075085
  enthalpy is  TOTEN    =       -41.35057313 eV   P V=        0.00017772

 d Force = 0.3082554E-05[ 0.172E-05, 0.444E-05]  d Energy = 0.3626385E-05-0.544E-06
 d Force = 0.2106703E-01[ 0.211E-01, 0.210E-01]  d Ewald  =-0.5914450E+00 0.613E+00


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


    POTLOK:  cpu time    0.0655: real time    0.0671


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000004  1 .order   -0.000004   -0.000005   -0.000002
  (g-gl).g = 0.162E-05      g.g   = 0.164E-05  gl.gl    = 0.554E-05
 g(Force)  = 0.129E-05   g(Stress)= 0.347E-06 ortho     =-0.331E-08
 gamma     =   0.29344
 trial     =   3.19385
 opt step  =   5.29535  (harmonic =   5.29535) maximal distance =0.00040398
 next E    =   -41.350574   (d E  =  -0.00000)


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


    WAVPRE:  cpu time    0.0287: real time    0.0296
    FEWALD:  cpu time    0.0005: real time    0.0005
    GENKIN:  cpu time    0.0215: real time    0.0216
    ORTHCH:  cpu time    0.0094: real time    0.0095
     LOOP+:  cpu time    2.4649: real time    2.4816


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


    POTLOK:  cpu time    0.0649: real time    0.0657
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2612: real time    0.2634
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0454
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3757: real time    0.3789

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.1529621E-04  (-0.2733422E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974034 magnetization 

 Broyden mixing:
  rms(total) = 0.41123E-03    rms(broyden)= 0.41103E-03
  rms(prec ) = 0.41755E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25474636
  Ewald energy   TEWEN  =      7403.82874160
  -Hartree energ DENC   =     -8112.44588427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13394191
  PAW double counting   =      1783.21560100    -1787.49405092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79789136
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92817941 eV

  energy without entropy =      -40.92817941  energy(sigma->0) =      -40.92817941


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0646: real time    0.0651
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.3161: real time    0.3184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0457
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4303: real time    0.4334

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.2815618E-06  (-0.5014723E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974088 magnetization 

 Broyden mixing:
  rms(total) = 0.26881E-03    rms(broyden)= 0.26880E-03
  rms(prec ) = 0.27347E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0128
  1.0128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25474636
  Ewald energy   TEWEN  =      7403.82874160
  -Hartree energ DENC   =     -8112.44701153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13386434
  PAW double counting   =      1783.27254104    -1787.55101349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79666427
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92817969 eV

  energy without entropy =      -40.92817969  energy(sigma->0) =      -40.92817969


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0650: real time    0.0656
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.3107: real time    0.4592
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0452: real time    0.0455
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4253: real time    0.5746

 eigenvalue-minimisations  :   536
 total energy-change (2. order) : 0.4005756E-07  (-0.1884925E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974135 magnetization 

 Broyden mixing:
  rms(total) = 0.14996E-03    rms(broyden)= 0.14996E-03
  rms(prec ) = 0.15219E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5017
  1.0364  1.9670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25474636
  Ewald energy   TEWEN  =      7403.82874160
  -Hartree energ DENC   =     -8112.44599372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13374494
  PAW double counting   =      1783.31828678    -1787.59679091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79753097
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92817965 eV

  energy without entropy =      -40.92817965  energy(sigma->0) =      -40.92817965


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0646: real time    0.0651
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2911: real time    0.2928
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4056: real time    0.4078

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.1305443E-07  (-0.7392021E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974163 magnetization 

 Broyden mixing:
  rms(total) = 0.28828E-04    rms(broyden)= 0.28828E-04
  rms(prec ) = 0.29556E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4623
  2.2615  1.0627  1.0627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25474636
  Ewald energy   TEWEN  =      7403.82874160
  -Hartree energ DENC   =     -8112.44650530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13366616
  PAW double counting   =      1783.36134386    -1787.63990385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79688476
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92817966 eV

  energy without entropy =      -40.92817966  energy(sigma->0) =      -40.92817966


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0645: real time    0.0650
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2565: real time    0.2575
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3221: real time    0.3236

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4780304E-08  (-0.8882827E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974163 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25474636
  Ewald energy   TEWEN  =      7403.82874160
  -Hartree energ DENC   =     -8112.44762617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13368159
  PAW double counting   =      1783.36570253    -1787.64427893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79576291
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92817967 eV

  energy without entropy =      -40.92817967  energy(sigma->0) =      -40.92817967


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




 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 -60.2169       2 -60.2169       3 -40.9926       4 -40.9926       5 -73.0036
       6 -73.0036
 
 
 
 E-fermi :  -3.7835     XC(G=0):  -1.8233     alpha+bet : -1.5083


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2237      2.00000
      2     -20.9505      2.00000
      3     -18.1566      2.00000
      4     -13.6949      2.00000
      5     -11.3198      2.00000
      6     -10.1055      2.00000
      7      -8.9271      2.00000
      8      -6.8912      2.00000
      9      -4.7319      2.00000
     10      -3.9162      2.00000
     11       0.3452      0.00000
     12       0.5132      0.00000
     13       1.2779      0.00000
     14       1.4977      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9184      2.00000
      2     -20.7137      2.00000
      3     -17.9256      2.00000
      4     -13.3907      2.00000
      5     -11.4923      2.00000
      6     -11.1527      2.00000
      7      -9.1185      2.00000
      8      -8.0924      2.00000
      9      -4.7520      2.00000
     10      -3.8437      2.00000
     11       0.7073      0.00000
     12       0.7928      0.00000
     13       1.6893      0.00000
     14       1.9115      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0127      2.00000
      2     -20.1096      2.00000
      3     -17.3790      2.00000
      4     -13.9394      2.00000
      5     -12.4931      2.00000
      6     -11.2995      2.00000
      7     -10.2513      2.00000
      8      -9.5857      2.00000
      9      -4.9047      2.00000
     10      -3.9281      2.00000
     11       1.2251      0.00000
     12       1.7349      0.00000
     13       1.7555      0.00000
     14       2.9277      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5476      2.00000
      2     -20.0176      2.00000
      3     -17.0569      2.00000
      4     -14.6601      2.00000
      5     -13.5495      2.00000
      6     -11.6610      2.00000
      7     -11.1857      2.00000
      8      -9.4840      2.00000
      9      -5.2903      2.00000
     10      -4.4857      2.00000
     11       1.3319      0.00000
     12       3.1700      0.00000
     13       3.2976      0.00000
     14       4.9977      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6615      2.00000
      2     -21.6615      2.00000
      3     -15.7469      2.00000
      4     -15.7469      2.00000
      5     -13.3707      2.00000
      6     -13.3707      2.00000
      7      -9.8853      2.00000
      8      -9.8853      2.00000
      9      -5.2379      2.00000
     10      -5.2379      2.00000
     11       2.7014      0.00000
     12       2.7014      0.00000
     13       5.0257      0.00000
     14       5.0257      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.7997      2.00000
      2     -22.6072      2.00000
      3     -16.3137      2.00000
      4     -12.8841      2.00000
      5     -12.3089      2.00000
      6      -9.7494      2.00000
      7      -8.8638      2.00000
      8      -7.5352      2.00000
      9      -5.3106      2.00000
     10      -4.4535      2.00000
     11       0.7678      0.00000
     12       0.9540      0.00000
     13       1.8527      0.00000
     14       2.0568      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4970      2.00000
      2     -22.3348      2.00000
      3     -16.1515      2.00000
      4     -12.6217      2.00000
      5     -12.1820      2.00000
      6     -11.0742      2.00000
      7      -9.1796      2.00000
      8      -8.5661      2.00000
      9      -5.1638      2.00000
     10      -4.3823      2.00000
     11       1.1460      0.00000
     12       1.2278      0.00000
     13       2.2639      0.00000
     14       2.4815      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6007      2.00000
      2     -21.5641      2.00000
      3     -16.0822      2.00000
      4     -13.3018      2.00000
      5     -12.6354      2.00000
      6     -11.7094      2.00000
      7     -10.6198      2.00000
      8      -9.1697      2.00000
      9      -5.0356      2.00000
     10      -4.4471      2.00000
     11       1.4675      0.00000
     12       2.1958      0.00000
     13       2.7426      0.00000
     14       3.5213      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1632      2.00000
      2     -20.6670      2.00000
      3     -17.3537      2.00000
      4     -14.9244      2.00000
      5     -13.2834      2.00000
      6     -10.9503      2.00000
      7     -10.5665      2.00000
      8      -9.4871      2.00000
      9      -5.3201      2.00000
     10      -4.9586      2.00000
     11       1.6841      0.00000
     12       3.6190      0.00000
     13       3.6825      0.00000
     14       5.0627      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4087      2.00000
      2     -21.4087      2.00000
      3     -17.0456      2.00000
      4     -17.0456      2.00000
      5     -12.0857      2.00000
      6     -12.0857      2.00000
      7      -9.5973      2.00000
      8      -9.5973      2.00000
      9      -5.5299      2.00000
     10      -5.5299      2.00000
     11       3.0025      0.00000
     12       3.0025      0.00000
     13       4.8364      0.00000
     14       4.8364      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5529      2.00000
      2     -24.5529      2.00000
      3     -14.1279      2.00000
      4     -14.1279      2.00000
      5     -10.5347      2.00000
      6     -10.5347      2.00000
      7      -8.7718      2.00000
      8      -8.7718      2.00000
      9      -5.4426      2.00000
     10      -5.4426      2.00000
     11       2.0961      0.00000
     12       2.0961      0.00000
     13       2.6800      0.00000
     14       2.6800      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2591      2.00000
      2     -24.2591      2.00000
      3     -14.0048      2.00000
      4     -14.0048      2.00000
      5     -10.6744      2.00000
      6     -10.6744      2.00000
      7      -9.7629      2.00000
      8      -9.7629      2.00000
      9      -5.3230      2.00000
     10      -5.3230      2.00000
     11       2.4450      0.00000
     12       2.4450      0.00000
     13       3.0171      0.00000
     14       3.0171      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3977      2.00000
      2     -23.3977      2.00000
      3     -14.4100      2.00000
      4     -14.4100      2.00000
      5     -11.9864      2.00000
      6     -11.9864      2.00000
      7      -9.7709      2.00000
      8      -9.7709      2.00000
      9      -5.2171      2.00000
     10      -5.2171      2.00000
     11       2.6801      0.00000
     12       2.6801      0.00000
     13       3.7942      0.00000
     14       3.7942      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0788      2.00000
      2     -22.0788      2.00000
      3     -16.5620      2.00000
      4     -16.5620      2.00000
      5     -11.6510      2.00000
      6     -11.6510      2.00000
      7      -9.4491      2.00000
      8      -9.4491      2.00000
      9      -5.4116      2.00000
     10      -5.4116      2.00000
     11       2.5037      0.00000
     12       2.5037      0.00000
     13       4.3310      0.00000
     14       4.3310      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0721      2.00000
      2     -21.0721      2.00000
      3     -17.9988      2.00000
      4     -17.9988      2.00000
      5     -11.2095      2.00000
      6     -11.2095      2.00000
      7      -9.3837      2.00000
      8      -9.3837      2.00000
      9      -5.6047      2.00000
     10      -5.6047      2.00000
     11       2.4399      0.00000
     12       2.4399      0.00000
     13       4.6520      0.00000
     14       4.6520      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.225   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.359  -3.265  -0.112   0.010   0.000  -0.040  -0.005   0.000
 -3.265   1.549   0.157   0.023   0.000   0.030   0.005   0.000
 -0.112   0.157   1.621   0.030   0.000   0.128  -0.004   0.000
  0.010   0.023   0.030   1.461   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.512   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0452: real time    0.0453
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0143: real time    0.0143
    STRESS:  cpu time    0.1442: real time    0.1447
    FORCOR:  cpu time    0.0705: real time    0.0707
    FORHAR:  cpu time    0.0208: real time    0.0208
    MIXING:  cpu time    0.0036: real time    0.0036
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42257

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0179: real time    0.0179

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25475     6.25475     6.25475
  Ewald    8053.17637 -8668.38745  8019.03954    -0.00000     0.00000     0.00000
  Hartree  8048.79550 -7976.45951  8040.11631    -0.00000     0.00000     0.00000
  E(xc)     -79.67972   -80.58251   -79.68921    -0.00000     0.00000     0.00000
  Local  -16321.48906 16389.54617-16285.01402     0.00000    -0.00000     0.00000
  n-local   -36.25462   -43.95473   -36.72149    -0.00000     0.00000     0.21246
  augment     1.21255     2.43499     1.37729    -0.00000    -0.00000    -0.00000
  Kinetic   328.41100   371.16340   335.06735     0.00000    -0.00000    -1.49797
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42730    -0.06818    -0.43153     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00053    -0.05308    -0.00099     0.00000     0.00000     0.00000
  in kB      -0.00300    -0.29868    -0.00560     0.00000     0.00000     0.00000
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.72
      direct lattice vectors                 reciprocal lattice vectors
     2.370545649  0.000000000  0.000000000     0.421843806  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.003647108     0.000000000  0.000000000  0.249772263

  length of vectors
     2.370545649 30.000000000  4.003647108     0.421843806  0.033333333  0.249772263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.216E+03 -.726E+01   -.676E-07 0.221E+03 0.902E+01   0.517E-18 -.575E+01 -.177E+01   0.980E-13 0.819E-04 0.431E-04
   0.523E-07 0.216E+03 -.726E+01   0.676E-07 -.221E+03 0.902E+01   -.144E-17 0.575E+01 -.177E+01   0.192E-13 -.819E-04 0.431E-04
   0.665E-10 -.172E+03 -.101E+02   -.145E-08 0.177E+03 0.114E+02   0.387E-19 -.543E+01 -.128E+01   0.114E-13 0.702E-04 0.138E-04
   0.224E-07 0.172E+03 -.101E+02   0.145E-08 -.177E+03 0.114E+02   0.491E-19 0.543E+01 -.128E+01   -.574E-15 -.702E-04 0.138E-04
   0.171E-08 -.215E+03 0.128E+02   -.713E-07 0.239E+03 -.204E+02   0.676E-18 -.235E+02 0.759E+01   -.545E-13 -.128E-03 -.594E-04
   0.165E-06 0.215E+03 0.128E+02   0.713E-07 -.239E+03 -.204E+02   0.686E-18 0.235E+02 0.759E+01   -.114E-13 0.128E-03 -.594E-04
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.517E-05 -.907E+01   0.545E-14 0.284E-13 0.355E-14   0.527E-18 0.000E+00 0.907E+01   0.621E-13 -.219E-10 -.493E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38777      2.33907         0.000000      0.001527     -0.004891
      1.18527     29.61223      0.33724         0.000000     -0.001527     -0.004891
      0.00000      1.47347      2.58987         0.000000      0.000694      0.000880
      1.18527     28.52653      0.58804         0.000000     -0.000694      0.000880
      0.00000      0.27313      0.86394        -0.000000      0.000518      0.004011
      1.18527     29.72687      2.86577        -0.000000     -0.000518      0.004011
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000332


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35075153 eV

  energy  without entropy=      -41.35075153  energy(sigma->0) =      -41.35075153
  enthalpy is  TOTEN    =       -41.35057381 eV   P V=        0.00017771

 d Force = 0.5452189E-06[-0.436E-07, 0.113E-05]  d Energy = 0.6872186E-06-0.142E-06
 d Force = 0.1391564E-01[ 0.139E-01, 0.139E-01]  d Ewald  =-0.3891472E+00 0.403E+00


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


    POTLOK:  cpu time    0.0665: real time    0.0667


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




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


    WAVPRE:  cpu time    0.0288: real time    0.0296
    FEWALD:  cpu time    0.0006: real time    0.0006
    GENKIN:  cpu time    0.0213: real time    0.0214
    ORTHCH:  cpu time    0.0094: real time    0.0095
     LOOP+:  cpu time    2.4192: real time    2.5814


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0650: real time    0.0656
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.2624: real time    0.2633
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0451
    MIXING:  cpu time    0.0032: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3797: real time    0.3812

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.1673800E-04  (-0.4649629E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974558 magnetization 

 Broyden mixing:
  rms(total) = 0.52017E-03    rms(broyden)= 0.52001E-03
  rms(prec ) = 0.52794E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25509036
  Ewald energy   TEWEN  =      7404.22542871
  -Hartree energ DENC   =     -8112.84603311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13467130
  PAW double counting   =      1783.36389860    -1787.64247906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79535600
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92816292 eV

  energy without entropy =      -40.92816292  energy(sigma->0) =      -40.92816292


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0651: real time    0.0657
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3111: real time    0.3120
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4261: real time    0.4277

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6556431E-06  (-0.9712950E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974611 magnetization 

 Broyden mixing:
  rms(total) = 0.31853E-03    rms(broyden)= 0.31852E-03
  rms(prec ) = 0.32409E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0561
  1.0561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25509036
  Ewald energy   TEWEN  =      7404.22542871
  -Hartree energ DENC   =     -8112.84724712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13457645
  PAW double counting   =      1783.40130343    -1787.67990832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79402336
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92816358 eV

  energy without entropy =      -40.92816358  energy(sigma->0) =      -40.92816358


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0647: real time    0.0652
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2969: real time    0.2980
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0453: real time    0.0455
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4113: real time    0.4131

 eigenvalue-minimisations  :   516
 total energy-change (2. order) : 0.7484482E-07  (-0.3127239E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974662 magnetization 

 Broyden mixing:
  rms(total) = 0.17352E-03    rms(broyden)= 0.17352E-03
  rms(prec ) = 0.17622E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5739
  1.0055  2.1424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25509036
  Ewald energy   TEWEN  =      7404.22542871
  -Hartree energ DENC   =     -8112.84637930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13445119
  PAW double counting   =      1783.45162887    -1787.73026688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79473274
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92816350 eV

  energy without entropy =      -40.92816350  energy(sigma->0) =      -40.92816350


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0655: real time    0.0659
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.3021: real time    0.3032
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0454: real time    0.0455
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.4171: real time    0.4188

 eigenvalue-minimisations  :   516
 total energy-change (2. order) : 0.1141188E-07  (-0.9967636E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974694 magnetization 

 Broyden mixing:
  rms(total) = 0.27389E-04    rms(broyden)= 0.27389E-04
  rms(prec ) = 0.28232E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4682
  2.3029  1.0508  1.0508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25509036
  Ewald energy   TEWEN  =      7404.22542871
  -Hartree energ DENC   =     -8112.84714013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13436741
  PAW double counting   =      1783.50315957    -1787.78185997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79382573
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92816349 eV

  energy without entropy =      -40.92816349  energy(sigma->0) =      -40.92816349


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0645: real time    0.0649
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2679: real time    0.2689
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3334: real time    0.3349

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1016360E-08  (-0.1373744E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974694 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25509036
  Ewald energy   TEWEN  =      7404.22542871
  -Hartree energ DENC   =     -8112.84833172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13438904
  PAW double counting   =      1783.50499288    -1787.78370719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79264186
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92816349 eV

  energy without entropy =      -40.92816349  energy(sigma->0) =      -40.92816349


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




 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 -60.2166       2 -60.2166       3 -40.9920       4 -40.9920       5 -73.0031
       6 -73.0031
 
 
 
 E-fermi :  -3.7811     XC(G=0):  -1.8223     alpha+bet : -1.5083


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2239      2.00000
      2     -20.9493      2.00000
      3     -18.1590      2.00000
      4     -13.6945      2.00000
      5     -11.3193      2.00000
      6     -10.1041      2.00000
      7      -8.9303      2.00000
      8      -6.8876      2.00000
      9      -4.7313      2.00000
     10      -3.9161      2.00000
     11       0.3456      0.00000
     12       0.5130      0.00000
     13       1.2789      0.00000
     14       1.4993      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9186      2.00000
      2     -20.7125      2.00000
      3     -17.9280      2.00000
      4     -13.3902      2.00000
      5     -11.4910      2.00000
      6     -11.1523      2.00000
      7      -9.1217      2.00000
      8      -8.0891      2.00000
      9      -4.7515      2.00000
     10      -3.8434      2.00000
     11       0.7077      0.00000
     12       0.7925      0.00000
     13       1.6903      0.00000
     14       1.9132      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0129      2.00000
      2     -20.1086      2.00000
      3     -17.3811      2.00000
      4     -13.9384      2.00000
      5     -12.4928      2.00000
      6     -11.2980      2.00000
      7     -10.2512      2.00000
      8      -9.5871      2.00000
      9      -4.9040      2.00000
     10      -3.9275      2.00000
     11       1.2241      0.00000
     12       1.7351      0.00000
     13       1.7537      0.00000
     14       2.9288      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5477      2.00000
      2     -20.0174      2.00000
      3     -17.0562      2.00000
      4     -14.6610      2.00000
      5     -13.5473      2.00000
      6     -11.6629      2.00000
      7     -11.1854      2.00000
      8      -9.4842      2.00000
      9      -5.2893      2.00000
     10      -4.4847      2.00000
     11       1.3302      0.00000
     12       3.1688      0.00000
     13       3.2972      0.00000
     14       4.9990      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6616      2.00000
      2     -21.6616      2.00000
      3     -15.7450      2.00000
      4     -15.7450      2.00000
      5     -13.3726      2.00000
      6     -13.3726      2.00000
      7      -9.8852      2.00000
      8      -9.8852      2.00000
      9      -5.2367      2.00000
     10      -5.2367      2.00000
     11       2.6993      0.00000
     12       2.6993      0.00000
     13       5.0254      0.00000
     14       5.0254      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.7999      2.00000
      2     -22.6070      2.00000
      3     -16.3152      2.00000
      4     -12.8838      2.00000
      5     -12.3091      2.00000
      6      -9.7478      2.00000
      7      -8.8662      2.00000
      8      -7.5322      2.00000
      9      -5.3099      2.00000
     10      -4.4534      2.00000
     11       0.7680      0.00000
     12       0.9540      0.00000
     13       1.8538      0.00000
     14       2.0585      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4971      2.00000
      2     -22.3346      2.00000
      3     -16.1530      2.00000
      4     -12.6214      2.00000
      5     -12.1823      2.00000
      6     -11.0728      2.00000
      7      -9.1801      2.00000
      8      -8.5652      2.00000
      9      -5.1630      2.00000
     10      -4.3821      2.00000
     11       1.1462      0.00000
     12       1.2279      0.00000
     13       2.2651      0.00000
     14       2.4832      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6008      2.00000
      2     -21.5639      2.00000
      3     -16.0832      2.00000
      4     -13.3010      2.00000
      5     -12.6352      2.00000
      6     -11.7091      2.00000
      7     -10.6183      2.00000
      8      -9.1715      2.00000
      9      -5.0349      2.00000
     10      -4.4466      2.00000
     11       1.4671      0.00000
     12       2.1959      0.00000
     13       2.7421      0.00000
     14       3.5225      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1633      2.00000
      2     -20.6670      2.00000
      3     -17.3533      2.00000
      4     -14.9235      2.00000
      5     -13.2839      2.00000
      6     -10.9504      2.00000
      7     -10.5664      2.00000
      8      -9.4882      2.00000
      9      -5.3192      2.00000
     10      -4.9577      2.00000
     11       1.6832      0.00000
     12       3.6187      0.00000
     13       3.6839      0.00000
     14       5.0661      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4088      2.00000
      2     -21.4088      2.00000
      3     -17.0446      2.00000
      4     -17.0446      2.00000
      5     -12.0865      2.00000
      6     -12.0865      2.00000
      7      -9.5977      2.00000
      8      -9.5977      2.00000
      9      -5.5288      2.00000
     10      -5.5288      2.00000
     11       3.0011      0.00000
     12       3.0011      0.00000
     13       4.8396      0.00000
     14       4.8396      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5529      2.00000
      2     -24.5529      2.00000
      3     -14.1287      2.00000
      4     -14.1287      2.00000
      5     -10.5354      2.00000
      6     -10.5354      2.00000
      7      -8.7697      2.00000
      8      -8.7697      2.00000
      9      -5.4424      2.00000
     10      -5.4424      2.00000
     11       2.0962      0.00000
     12       2.0962      0.00000
     13       2.6813      0.00000
     14       2.6813      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2592      2.00000
      2     -24.2592      2.00000
      3     -14.0057      2.00000
      4     -14.0057      2.00000
      5     -10.6743      2.00000
      6     -10.6743      2.00000
      7      -9.7618      2.00000
      8      -9.7618      2.00000
      9      -5.3226      2.00000
     10      -5.3226      2.00000
     11       2.4451      0.00000
     12       2.4451      0.00000
     13       3.0175      0.00000
     14       3.0175      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3977      2.00000
      2     -23.3977      2.00000
      3     -14.4103      2.00000
      4     -14.4103      2.00000
      5     -11.9855      2.00000
      6     -11.9855      2.00000
      7      -9.7715      2.00000
      8      -9.7715      2.00000
      9      -5.2164      2.00000
     10      -5.2164      2.00000
     11       2.6803      0.00000
     12       2.6803      0.00000
     13       3.7946      0.00000
     14       3.7946      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0789      2.00000
      2     -22.0788      2.00000
      3     -16.5615      2.00000
      4     -16.5615      2.00000
      5     -11.6510      2.00000
      6     -11.6510      2.00000
      7      -9.4501      2.00000
      8      -9.4501      2.00000
      9      -5.4106      2.00000
     10      -5.4106      2.00000
     11       2.5045      0.00000
     12       2.5045      0.00000
     13       4.3337      0.00000
     14       4.3337      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0722      2.00000
      2     -21.0722      2.00000
      3     -17.9981      2.00000
      4     -17.9981      2.00000
      5     -11.2096      2.00000
      6     -11.2096      2.00000
      7      -9.3848      2.00000
      8      -9.3848      2.00000
      9      -5.6037      2.00000
     10      -5.6037      2.00000
     11       2.4419      0.00000
     12       2.4419      0.00000
     13       4.6535      0.00000
     14       4.6535      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.225   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.359  -3.266  -0.112   0.009   0.000  -0.040  -0.005   0.000
 -3.266   1.549   0.157   0.023   0.000   0.030   0.005   0.000
 -0.112   0.157   1.621   0.030   0.000   0.128  -0.004   0.000
  0.009   0.023   0.030   1.462   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.512   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0453: real time    0.0455
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0152: real time    0.0152
    STRESS:  cpu time    0.1447: real time    0.1452
    FORCOR:  cpu time    0.0703: real time    0.0705
    FORHAR:  cpu time    0.0207: real time    0.0207
    MIXING:  cpu time    0.0039: real time    0.0039
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42259

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0180: real time    0.0180

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25509     6.25509     6.25509
  Ewald    8053.48837 -8668.82405  8019.56083    -0.00000     0.00000     0.00000
  Hartree  8049.18290 -7976.86077  8040.53109    -0.00000     0.00000     0.00000
  E(xc)     -79.68066   -80.58322   -79.68950    -0.00000     0.00000     0.00000
  Local  -16322.20180 16390.37785-16285.93037     0.00000    -0.00000     0.00000
  n-local   -36.25693   -43.95526   -36.72534    -0.00000     0.00000     0.21244
  augment     1.21280     2.43508     1.37734    -0.00000    -0.00000    -0.00000
  Kinetic   328.43117   371.16476   335.05923     0.00000    -0.00000    -1.49728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42731    -0.06820    -0.43156     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.00362    -0.05871     0.00682     0.00000     0.00000     0.00000
  in kB       0.02039    -0.33037     0.03837     0.00000     0.00000     0.00000
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.71
      direct lattice vectors                 reciprocal lattice vectors
     2.370504828  0.000000000  0.000000000     0.421851071  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.003495863     0.000000000  0.000000000  0.249781699

  length of vectors
     2.370504828 30.000000000  4.003495863     0.421851071  0.033333333  0.249781699


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.216E+03 -.729E+01   -.676E-07 0.222E+03 0.906E+01   0.667E-18 -.575E+01 -.176E+01   -.313E-14 0.107E-03 -.442E-04
   0.524E-07 0.216E+03 -.729E+01   0.676E-07 -.222E+03 0.906E+01   0.176E-17 0.575E+01 -.176E+01   0.707E-14 -.107E-03 -.442E-04
   0.665E-10 -.172E+03 -.101E+02   -.145E-08 0.177E+03 0.114E+02   -.303E-19 -.542E+01 -.129E+01   0.616E-14 0.808E-04 -.589E-07
   0.224E-07 0.172E+03 -.101E+02   0.145E-08 -.177E+03 0.114E+02   -.335E-19 0.542E+01 -.129E+01   -.431E-14 -.808E-04 -.589E-07
   0.171E-08 -.215E+03 0.129E+02   -.713E-07 0.238E+03 -.205E+02   0.903E-18 -.234E+02 0.759E+01   -.167E-12 -.302E-04 0.166E-03
   0.165E-06 0.215E+03 0.129E+02   0.713E-07 -.238E+03 -.205E+02   -.816E-18 0.234E+02 0.759E+01   -.582E-13 0.302E-04 0.166E-03
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.517E-05 -.908E+01   -.511E-14 0.284E-13 0.000E+00   0.245E-17 0.000E+00 0.908E+01   -.219E-12 -.244E-10 0.243E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38791      2.33882        -0.000000     -0.002076      0.004755
      1.18525     29.61209      0.33707        -0.000000      0.002076      0.004755
      0.00000      1.47360      2.58981         0.000000      0.000003     -0.000284
      1.18525     28.52640      0.58806        -0.000000     -0.000003     -0.000284
      0.00000      0.27300      0.86403         0.000000     -0.001052     -0.004471
      1.18525     29.72700      2.86578         0.000000      0.001052     -0.004471
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000352


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35075143 eV

  energy  without entropy=      -41.35075143  energy(sigma->0) =      -41.35075143
  enthalpy is  TOTEN    =       -41.35057373 eV   P V=        0.00017770

 d Force = 0.7529081E-07[-0.287E-05, 0.302E-05]  d Energy =-0.8837766E-07 0.164E-06
 d Force = 0.4493927E-01[ 0.450E-01, 0.449E-01]  d Ewald  =-0.3966871E+00 0.442E+00


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


    POTLOK:  cpu time    0.0664: real time    0.0666


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


 Conjugate gradient step on ions:
 trial-energy change:    0.000000  1 .order    0.000000   -0.000003    0.000003
  (g-gl).g = 0.836E-06      g.g   = 0.849E-06  gl.gl    = 0.164E-05
 g(Force)  = 0.846E-06   g(Stress)= 0.302E-08 ortho     = 0.396E-08
 gamma     =   0.51026
 trial     =   3.61415
 opt step  =   1.77730  (harmonic =   1.77730) maximal distance =0.00006830
 next E    =   -41.350575   (d E  =  -0.00000)


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


    WAVPRE:  cpu time    0.0286: real time    0.0295
    FEWALD:  cpu time    0.0009: real time    0.0009
    GENKIN:  cpu time    0.0214: real time    0.0215
    ORTHCH:  cpu time    0.0093: real time    0.0093
     LOOP+:  cpu time    2.4291: real time    2.4399


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0649: real time    0.0657
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2629: real time    0.2638
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0466: real time    0.0467
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3794: real time    0.3811

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.8828869E-05  (-0.1199250E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974459 magnetization 

 Broyden mixing:
  rms(total) = 0.26341E-03    rms(broyden)= 0.26333E-03
  rms(prec ) = 0.26741E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.64714097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13390459
  PAW double counting   =      1783.50326047    -1787.78197894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79156502
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92817232 eV

  energy without entropy =      -40.92817232  energy(sigma->0) =      -40.92817232


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0656: real time    0.0661
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.3109: real time    0.3120
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0456: real time    0.0457
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4264: real time    0.4281

 eigenvalue-minimisations  :   522
 total energy-change (2. order) :-0.1600656E-06  (-0.2492717E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974431 magnetization 

 Broyden mixing:
  rms(total) = 0.16256E-03    rms(broyden)= 0.16256E-03
  rms(prec ) = 0.16537E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0581
  1.0581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.64709780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13395809
  PAW double counting   =      1783.48088499    -1787.75959056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79167474
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92817248 eV

  energy without entropy =      -40.92817248  energy(sigma->0) =      -40.92817248


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0659: real time    0.0664
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.3081: real time    0.3097
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3746: real time    0.3768

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5156835E-09  (-0.8477052E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974431 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.64798192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13402360
  PAW double counting   =      1783.45281261    -1787.73150075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79087356
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92817248 eV

  energy without entropy =      -40.92817248  energy(sigma->0) =      -40.92817248


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




 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 -60.2166       2 -60.2166       3 -40.9921       4 -40.9921       5 -73.0032
       6 -73.0032
 
 
 
 E-fermi :  -3.7821     XC(G=0):  -1.8239     alpha+bet : -1.5083


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2236      2.00000
      2     -20.9498      2.00000
      3     -18.1575      2.00000
      4     -13.6945      2.00000
      5     -11.3194      2.00000
      6     -10.1047      2.00000
      7      -8.9285      2.00000
      8      -6.8893      2.00000
      9      -4.7315      2.00000
     10      -3.9160      2.00000
     11       0.3457      0.00000
     12       0.5135      0.00000
     13       1.2767      0.00000
     14       1.4945      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9183      2.00000
      2     -20.7130      2.00000
      3     -17.9265      2.00000
      4     -13.3903      2.00000
      5     -11.4915      2.00000
      6     -11.1524      2.00000
      7      -9.1198      2.00000
      8      -8.0906      2.00000
      9      -4.7516      2.00000
     10      -3.8435      2.00000
     11       0.7078      0.00000
     12       0.7930      0.00000
     13       1.6880      0.00000
     14       1.9084      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0126      2.00000
      2     -20.1090      2.00000
      3     -17.3798      2.00000
      4     -13.9388      2.00000
      5     -12.4928      2.00000
      6     -11.2986      2.00000
      7     -10.2511      2.00000
      8      -9.5862      2.00000
      9      -4.9042      2.00000
     10      -3.9277      2.00000
     11       1.2248      0.00000
     12       1.7352      0.00000
     13       1.7549      0.00000
     14       2.9264      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5475      2.00000
      2     -20.0173      2.00000
      3     -17.0564      2.00000
      4     -14.6604      2.00000
      5     -13.5482      2.00000
      6     -11.6617      2.00000
      7     -11.1854      2.00000
      8      -9.4839      2.00000
      9      -5.2897      2.00000
     10      -4.4851      2.00000
     11       1.3312      0.00000
     12       3.1696      0.00000
     13       3.2976      0.00000
     14       4.9966      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6614      2.00000
      2     -21.6614      2.00000
      3     -15.7458      2.00000
      4     -15.7458      2.00000
      5     -13.3714      2.00000
      6     -13.3714      2.00000
      7      -9.8851      2.00000
      8      -9.8851      2.00000
      9      -5.2372      2.00000
     10      -5.2372      2.00000
     11       2.7005      0.00000
     12       2.7005      0.00000
     13       5.0257      0.00000
     14       5.0257      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.7996      2.00000
      2     -22.6069      2.00000
      3     -16.3143      2.00000
      4     -12.8838      2.00000
      5     -12.3088      2.00000
      6      -9.7484      2.00000
      7      -8.8648      2.00000
      8      -7.5336      2.00000
      9      -5.3101      2.00000
     10      -4.4533      2.00000
     11       0.7682      0.00000
     12       0.9543      0.00000
     13       1.8514      0.00000
     14       2.0542      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4968      2.00000
      2     -22.3345      2.00000
      3     -16.1520      2.00000
      4     -12.6214      2.00000
      5     -12.1820      2.00000
      6     -11.0733      2.00000
      7      -9.1797      2.00000
      8      -8.5655      2.00000
      9      -5.1633      2.00000
     10      -4.3821      2.00000
     11       1.1463      0.00000
     12       1.2281      0.00000
     13       2.2627      0.00000
     14       2.4786      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6005      2.00000
      2     -21.5638      2.00000
      3     -16.0825      2.00000
      4     -13.3012      2.00000
      5     -12.6352      2.00000
      6     -11.7091      2.00000
      7     -10.6189      2.00000
      8      -9.1704      2.00000
      9      -5.0351      2.00000
     10      -4.4467      2.00000
     11       1.4675      0.00000
     12       2.1961      0.00000
     13       2.7426      0.00000
     14       3.5201      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1630      2.00000
      2     -20.6668      2.00000
      3     -17.3534      2.00000
      4     -14.9238      2.00000
      5     -13.2835      2.00000
      6     -10.9502      2.00000
      7     -10.5663      2.00000
      8      -9.4875      2.00000
      9      -5.3195      2.00000
     10      -4.9581      2.00000
     11       1.6838      0.00000
     12       3.6190      0.00000
     13       3.6834      0.00000
     14       5.0646      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4085      2.00000
      2     -21.4085      2.00000
      3     -17.0449      2.00000
      4     -17.0449      2.00000
      5     -12.0859      2.00000
      6     -12.0859      2.00000
      7      -9.5974      2.00000
      8      -9.5973      2.00000
      9      -5.5292      2.00000
     10      -5.5292      2.00000
     11       3.0020      0.00000
     12       3.0020      0.00000
     13       4.8381      0.00000
     14       4.8381      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5527      2.00000
      2     -24.5527      2.00000
      3     -14.1281      2.00000
      4     -14.1281      2.00000
      5     -10.5348      2.00000
      6     -10.5348      2.00000
      7      -8.7706      2.00000
      8      -8.7706      2.00000
      9      -5.4424      2.00000
     10      -5.4424      2.00000
     11       2.0964      0.00000
     12       2.0964      0.00000
     13       2.6809      0.00000
     14       2.6809      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2590      2.00000
      2     -24.2590      2.00000
      3     -14.0051      2.00000
      4     -14.0051      2.00000
      5     -10.6742      2.00000
      6     -10.6742      2.00000
      7      -9.7622      2.00000
      8      -9.7622      2.00000
      9      -5.3226      2.00000
     10      -5.3226      2.00000
     11       2.4452      0.00000
     12       2.4452      0.00000
     13       3.0176      0.00000
     14       3.0176      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3976      2.00000
      2     -23.3976      2.00000
      3     -14.4099      2.00000
      4     -14.4099      2.00000
      5     -11.9858      2.00000
      6     -11.9858      2.00000
      7      -9.7710      2.00000
      8      -9.7710      2.00000
      9      -5.2167      2.00000
     10      -5.2167      2.00000
     11       2.6803      0.00000
     12       2.6803      0.00000
     13       3.7946      0.00000
     14       3.7946      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0787      2.00000
      2     -22.0787      2.00000
      3     -16.5616      2.00000
      4     -16.5616      2.00000
      5     -11.6508      2.00000
      6     -11.6508      2.00000
      7      -9.4494      2.00000
      8      -9.4494      2.00000
      9      -5.4110      2.00000
     10      -5.4110      2.00000
     11       2.5043      0.00000
     12       2.5043      0.00000
     13       4.3325      0.00000
     14       4.3325      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0719      2.00000
      2     -21.0719      2.00000
      3     -17.9982      2.00000
      4     -17.9982      2.00000
      5     -11.2094      2.00000
      6     -11.2094      2.00000
      7      -9.3840      2.00000
      8      -9.3840      2.00000
      9      -5.6041      2.00000
     10      -5.6041      2.00000
     11       2.4411      0.00000
     12       2.4411      0.00000
     13       4.6529      0.00000
     14       4.6529      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.225   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.359  -3.265  -0.112   0.010   0.000  -0.040  -0.005   0.000
 -3.265   1.549   0.157   0.023   0.000   0.030   0.005   0.000
 -0.112   0.157   1.621   0.030   0.000   0.128  -0.004   0.000
  0.010   0.023   0.030   1.461   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.512   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0453: real time    0.0454
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0142: real time    0.0143
    STRESS:  cpu time    0.1443: real time    0.1447
    FORCOR:  cpu time    0.0707: real time    0.0710
    FORHAR:  cpu time    0.0209: real time    0.0210
    MIXING:  cpu time    0.0034: real time    0.0034
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.42258

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0178: real time    0.0186

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25492     6.25492     6.25492
  Ewald    8053.32980 -8668.60216  8019.29589    -0.00000     0.00000    -0.00000
  Hartree  8048.98516 -7976.65571  8040.31914    -0.00000     0.00000     0.00000
  E(xc)     -79.68016   -80.58286   -79.68929    -0.00000     0.00000     0.00000
  Local  -16321.83876 16389.95368-16285.46282     0.00000    -0.00000     0.00000
  n-local   -36.25579   -43.95499   -36.72348    -0.00000     0.00000     0.21245
  augment     1.21267     2.43503     1.37735     0.00000    -0.00000    -0.00000
  Kinetic   328.42081   371.16365   335.06387     0.00000    -0.00000    -1.49761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42731    -0.06819    -0.43154     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00134    -0.05664     0.00404     0.00000     0.00000     0.00000
  in kB       0.00757    -0.31871     0.02271     0.00000     0.00000     0.00000
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.72
      direct lattice vectors                 reciprocal lattice vectors
     2.370525575  0.000000000  0.000000000     0.421847379  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.003572731     0.000000000  0.000000000  0.249776904

  length of vectors
     2.370525575 30.000000000  4.003572731     0.421847379  0.033333333  0.249776904


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.216E+03 -.728E+01   -.676E-07 0.221E+03 0.904E+01   0.198E-17 -.575E+01 -.177E+01   -.134E-13 -.133E-03 -.386E-03
   0.523E-07 0.216E+03 -.728E+01   0.676E-07 -.221E+03 0.904E+01   0.424E-17 0.575E+01 -.177E+01   0.218E-13 0.133E-03 -.386E-03
   0.665E-10 -.172E+03 -.101E+02   -.145E-08 0.177E+03 0.114E+02   0.972E-19 -.543E+01 -.128E+01   -.275E-13 0.493E-04 0.349E-05
   0.224E-07 0.172E+03 -.101E+02   0.145E-08 -.177E+03 0.114E+02   -.653E-19 0.543E+01 -.128E+01   -.494E-14 -.493E-04 0.349E-05
   0.171E-08 -.215E+03 0.128E+02   -.713E-07 0.238E+03 -.204E+02   0.155E-17 -.234E+02 0.759E+01   0.853E-12 -.669E-03 0.875E-03
   0.165E-06 0.215E+03 0.128E+02   0.713E-07 -.238E+03 -.204E+02   0.553E-20 0.234E+02 0.759E+01   0.103E-12 0.669E-03 0.875E-03
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.517E-05 -.908E+01   0.657E-14 0.284E-13 0.000E+00   0.780E-17 0.355E-14 0.907E+01   0.932E-12 0.706E-10 0.985E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.38784      2.33895        -0.000000     -0.000289     -0.000116
      1.18526     29.61216      0.33716         0.000000      0.000289     -0.000116
      0.00000      1.47353      2.58984        -0.000000      0.000329      0.000290
      1.18526     28.52647      0.58805        -0.000000     -0.000329      0.000290
      0.00000      0.27307      0.86398         0.000000     -0.000334     -0.000174
      1.18526     29.72693      2.86577         0.000000      0.000334     -0.000174
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000239


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35075225 eV

  energy  without entropy=      -41.35075225  energy(sigma->0) =      -41.35075225
  enthalpy is  TOTEN    =       -41.35057454 eV   P V=        0.00017771

 d Force = 0.7013299E-06[-0.559E-07, 0.146E-05]  d Energy = 0.8139166E-06-0.113E-06
 d Force =-0.2284266E-01[-0.228E-01,-0.228E-01]  d Ewald  = 0.2016130E+00-0.224E+00


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


    POTLOK:  cpu time    0.0672: real time    0.0676


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.5769: real time    1.5852
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    54476. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5547. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       3144. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       83.851
                            User time (sec):       81.421
                          System time (sec):        2.430
                         Elapsed time (sec):       84.539
  
                   Maximum memory used (kb):      101600.
                   Average memory used (kb):           0.
  
                          Minor page faults:        65714
                          Major page faults:            0
                 Voluntary context switches:         7986
