 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 11 2018 21:52:09) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  17:51:44
 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: c1 h1 n1                                
  positions in direct lattice
  velocities in cartesian coordinates
 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  0.000  1.000-   2 1.10   3 1.16
   2  0.000  0.000  0.259-   1 1.10
   3  0.000  0.000  0.725-   1 1.16
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    30.0000000000
 C/A-ratio  =     0.1407907507
  
  Lattice vectors:
  
 A1 = (  30.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  30.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2237225216)


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 tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_4v.


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 tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   179.999999     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.059189      2.000000
  0.000000  0.000000  0.118379      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=     10
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10350
   dimension x,y,z NGX =   280 NGY =  280 NGZ =   40
   dimension x,y,z NGXF=   560 NGYF=  560 NGZF=   80
   support grid    NGXF=   560 NGYF=  560 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  15.52, 15.52, 15.74 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  31.03, 31.03, 31.49 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  c1 h1 n1                                

 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.  69.19 69.19  9.74*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=  -0.206E-25a.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 =      10.0000    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 =  0.25E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    1267.12      8550.93
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.225993  0.427065  0.694890  0.051073
  Thomas-Fermi vector in A             =   1.013682
 
 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            5
 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 :     3801.35
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223722522     0.000000000  0.000000000  0.236757977

  length of vectors
    30.000000000 30.000000000  4.223722522     0.033333333  0.033333333  0.236757977


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.05918949       0.500
   0.00000000  0.00000000  0.11837899       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.25000000       0.500
   0.00000000  0.00000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.99952092
   0.00000000  0.00000000  0.25892836
   0.00000000  0.00000000  0.72498881
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  4.22169903
   0.00000000  0.00000000  1.09364156
   0.00000000  0.00000000  3.06215156
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  195471
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:  195219
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:  195452

 maximum and minimum number of plane-waves per node :     24754    24249

 maximum number of plane-waves:    195471
 maximum index in each direction: 
   IXMAX=   69   IYMAX=   69   IZMAX=    9
   IXMIN=  -69   IYMIN=  -69   IZMIN=  -10


 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   234785. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      15251. kBytes
   fftplans  :      65593. kBytes
   grid      :     118070. kBytes
   one-center:          3. kBytes
   wavefun   :       5868. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX =139   NGY =139   NGZ = 19
  (NGX  =560   NGY  =560   NGZ  = 80)
  gives a total of 367099 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      10.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          557 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.114
 Maximum number of real-space cells 2x 2x 9
 Maximum number of reciprocal cells 5x 5x 1

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    1.1109: real time    1.1377
    SETDIJ:  cpu time    0.0051: real time    0.0052
     EDDAV:  cpu time    1.1065: real time    1.1163
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    2.2228: real time    2.2596

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.8103561E+02  (-0.2133133E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -856.47893489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.65025292
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000223
  eigenvalues    EBANDS =       -64.83032527
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        81.03560990 eV

  energy without entropy =       81.03561213  energy(sigma->0) =       81.03561101


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




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


     EDDAV:  cpu time    1.1849: real time    1.1915
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.1851: real time    1.1917

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.5728165E+02  (-0.4766164E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -856.47893489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.65025292
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.11197606
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        23.75396134 eV

  energy without entropy =       23.75396134  energy(sigma->0) =       23.75396134


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




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


     EDDAV:  cpu time    0.9747: real time    0.9822
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9749: real time    0.9823

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.4079049E+02  (-0.4073657E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -856.47893489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.65025292
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -162.90247100
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.03653359 eV

  energy without entropy =      -17.03653359  energy(sigma->0) =      -17.03653359


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




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


     EDDAV:  cpu time    1.3228: real time    1.3341
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.3230: real time    1.3342

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.4934390E+01  (-0.4934025E+01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -856.47893489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.65025292
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.83686104
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.97092363 eV

  energy without entropy =      -21.97092363  energy(sigma->0) =      -21.97092363


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




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


     EDDAV:  cpu time    1.0660: real time    1.0751
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4765: real time    0.4780
    MIXING:  cpu time    0.0412: real time    0.0414
    --------------------------------------------
      LOOP:  cpu time    1.5839: real time    1.5948

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.2487443E-01  (-0.2487309E-01)
 number of electron      10.0000000 magnetization 
 augmentation part        0.3539353 magnetization 

 Broyden mixing:
  rms(total) = 0.84775E+00    rms(broyden)= 0.84773E+00
  rms(prec ) = 0.87533E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -856.47893489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.65025292
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.86173546
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.99579806 eV

  energy without entropy =      -21.99579806  energy(sigma->0) =      -21.99579806


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




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


    POTLOK:  cpu time    1.0843: real time    1.0925
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    1.1776: real time    1.1871
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4675: real time    0.4738
    MIXING:  cpu time    0.0408: real time    0.0409
    --------------------------------------------
      LOOP:  cpu time    2.7738: real time    2.7979

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.1616337E+01  (-0.5183127E+00)
 number of electron      10.0000000 magnetization 
 augmentation part        0.3015695 magnetization 

 Broyden mixing:
  rms(total) = 0.46579E+00    rms(broyden)= 0.46579E+00
  rms(prec ) = 0.47620E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2504
  1.2504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -875.30498269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70092011
  PAW double counting   =       504.36519029     -506.34289045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.26158525
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.37946094 eV

  energy without entropy =      -20.37946094  energy(sigma->0) =      -20.37946094


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




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


    POTLOK:  cpu time    1.0701: real time    1.2412
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    1.1590: real time    1.1677
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4687: real time    0.4729
    MIXING:  cpu time    0.0425: real time    0.0426
    --------------------------------------------
      LOOP:  cpu time    2.7408: real time    2.9249

 eigenvalue-minimisations  :    90
 total energy-change (2. order) : 0.3146682E+00  (-0.1531599E+00)
 number of electron      10.0000000 magnetization 
 augmentation part        0.3081888 magnetization 

 Broyden mixing:
  rms(total) = 0.23637E+00    rms(broyden)= 0.23637E+00
  rms(prec ) = 0.24152E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3871
  0.7651  2.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -883.42046091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.15486554
  PAW double counting   =       686.49560124     -688.55349944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -140.20518624
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06479276 eV

  energy without entropy =      -20.06479276  energy(sigma->0) =      -20.06479276


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




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


    POTLOK:  cpu time    1.0839: real time    1.0927
    SETDIJ:  cpu time    0.0046: real time    0.0047
     EDDAV:  cpu time    1.1551: real time    1.1615
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4678: real time    0.4741
    MIXING:  cpu time    0.0414: real time    0.0415
    --------------------------------------------
      LOOP:  cpu time    2.7529: real time    2.7746

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.6932110E-01  (-0.4259783E-01)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2930830 magnetization 

 Broyden mixing:
  rms(total) = 0.83364E-01    rms(broyden)= 0.83364E-01
  rms(prec ) = 0.85036E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5010
  2.1483  1.6532  0.7015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -889.68248930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51729561
  PAW double counting   =       845.95855477     -848.06393490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.18878490
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99547165 eV

  energy without entropy =      -19.99547165  energy(sigma->0) =      -19.99547165


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




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


    POTLOK:  cpu time    1.0922: real time    1.1022
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    1.0703: real time    1.0766
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4716: real time    0.4732
    MIXING:  cpu time    0.0423: real time    0.0424
    --------------------------------------------
      LOOP:  cpu time    2.6771: real time    2.6951

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.7080682E-02  (-0.2974360E-02)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2950322 magnetization 

 Broyden mixing:
  rms(total) = 0.15544E-01    rms(broyden)= 0.15543E-01
  rms(prec ) = 0.17183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4109
  2.3290  1.6053  0.9929  0.7163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -889.80878488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51155587
  PAW double counting   =       898.83074105     -900.91376894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.07202113
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98839097 eV

  energy without entropy =      -19.98839097  energy(sigma->0) =      -19.98839097


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




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


    POTLOK:  cpu time    1.0896: real time    1.0979
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    1.1826: real time    1.2023
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4710: real time    0.4727
    MIXING:  cpu time    0.0433: real time    0.0434
    --------------------------------------------
      LOOP:  cpu time    2.7897: real time    2.8194

 eigenvalue-minimisations  :    84
 total energy-change (2. order) : 0.4735604E-03  (-0.1312369E-03)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2952702 magnetization 

 Broyden mixing:
  rms(total) = 0.78854E-02    rms(broyden)= 0.78854E-02
  rms(prec ) = 0.96377E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5034
  2.2830  2.0142  1.6584  0.7127  0.8489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -890.41976220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53385450
  PAW double counting   =       906.96949579     -909.05241463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.48297793
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98791741 eV

  energy without entropy =      -19.98791741  energy(sigma->0) =      -19.98791741


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




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


    POTLOK:  cpu time    1.0938: real time    1.1012
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.9539: real time    0.9613
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4684: real time    0.4724
    MIXING:  cpu time    0.0433: real time    0.0434
    --------------------------------------------
      LOOP:  cpu time    2.5600: real time    2.5790

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.3296527E-03  (-0.5873593E-04)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2951227 magnetization 

 Broyden mixing:
  rms(total) = 0.38796E-02    rms(broyden)= 0.38796E-02
  rms(prec ) = 0.53287E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5797
  2.8717  2.3865  0.7114  1.4144  0.9803  1.1140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -891.17592986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.55414731
  PAW double counting   =       905.55904734     -907.64159032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.74780858
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98824706 eV

  energy without entropy =      -19.98824706  energy(sigma->0) =      -19.98824706


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




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


    POTLOK:  cpu time    1.0947: real time    1.1018
    SETDIJ:  cpu time    0.0045: real time    0.0045
     EDDAV:  cpu time    1.0134: real time    1.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4711: real time    0.4726
    MIXING:  cpu time    0.0461: real time    0.0464
    --------------------------------------------
      LOOP:  cpu time    2.6299: real time    2.6444

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.4652107E-03  (-0.1312999E-04)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2951274 magnetization 

 Broyden mixing:
  rms(total) = 0.21829E-02    rms(broyden)= 0.21829E-02
  rms(prec ) = 0.32914E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7950
  3.6123  2.4060  2.4060  1.4986  0.7119  1.0198  0.9106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -891.61527982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56113036
  PAW double counting   =       904.78068278     -906.86142486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.31770779
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98871228 eV

  energy without entropy =      -19.98871228  energy(sigma->0) =      -19.98871228


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




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


    POTLOK:  cpu time    1.0867: real time    1.0964
    SETDIJ:  cpu time    0.0039: real time    0.0039
     EDDAV:  cpu time    1.0445: real time    1.0563
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.4677: real time    0.4692
    MIXING:  cpu time    0.0457: real time    0.0458
    --------------------------------------------
      LOOP:  cpu time    2.6488: real time    2.6720

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.8020576E-03  (-0.2678731E-04)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949946 magnetization 

 Broyden mixing:
  rms(total) = 0.12066E-02    rms(broyden)= 0.12066E-02
  rms(prec ) = 0.16724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8003
  4.3436  2.5328  2.0985  1.5521  0.7122  0.8778  1.1427  1.1427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.21547144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57163772
  PAW double counting   =       903.63968200     -905.72044490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.72880477
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98951433 eV

  energy without entropy =      -19.98951433  energy(sigma->0) =      -19.98951433


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




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


    POTLOK:  cpu time    1.0874: real time    1.0943
    SETDIJ:  cpu time    0.0039: real time    0.0039
     EDDAV:  cpu time    1.1527: real time    1.1705
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4676: real time    0.4728
    MIXING:  cpu time    0.0467: real time    0.0468
    --------------------------------------------
      LOOP:  cpu time    2.7584: real time    2.7885

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.4988328E-03  (-0.1874234E-05)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949916 magnetization 

 Broyden mixing:
  rms(total) = 0.85637E-03    rms(broyden)= 0.85637E-03
  rms(prec ) = 0.11561E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0891
  6.0583  2.9693  2.3761  2.2368  1.5009  0.7121  0.9040  1.0223  1.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.36746088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57246106
  PAW double counting   =       903.14323393     -905.22391885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.57821547
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99001317 eV

  energy without entropy =      -19.99001317  energy(sigma->0) =      -19.99001317


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




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


    POTLOK:  cpu time    1.0866: real time    1.0964
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    1.0109: real time    1.0172
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4706: real time    0.4723
    MIXING:  cpu time    0.0479: real time    0.0480
    --------------------------------------------
      LOOP:  cpu time    2.6170: real time    2.6350

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.8541145E-03  (-0.6831846E-05)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949777 magnetization 

 Broyden mixing:
  rms(total) = 0.39896E-03    rms(broyden)= 0.39896E-03
  rms(prec ) = 0.53469E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1501
  6.6858  3.3310  2.5050  1.9081  1.9081  1.4980  0.7121  1.0735  0.9182  0.9614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.52595256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57285762
  PAW double counting   =       903.66533802     -905.74616374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.42083368
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99086728 eV

  energy without entropy =      -19.99086728  energy(sigma->0) =      -19.99086728


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




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


    POTLOK:  cpu time    1.0788: real time    1.0923
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    1.1582: real time    1.1657
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4703: real time    0.4715
    MIXING:  cpu time    0.0481: real time    0.0483
    --------------------------------------------
      LOOP:  cpu time    2.7589: real time    2.7814

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.3763778E-03  (-0.3035158E-05)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949594 magnetization 

 Broyden mixing:
  rms(total) = 0.30516E-03    rms(broyden)= 0.30516E-03
  rms(prec ) = 0.35995E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3664
  7.8752  4.5097  2.8485  2.3790  2.2039  1.4634  0.7121  0.9029  1.0624  1.0369
  1.0369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.53779011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57168597
  PAW double counting   =       903.81309589     -905.89377196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.40835050
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99124366 eV

  energy without entropy =      -19.99124366  energy(sigma->0) =      -19.99124366


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




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


    POTLOK:  cpu time    1.0827: real time    1.0908
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    1.1261: real time    1.1337
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4680: real time    0.4725
    MIXING:  cpu time    0.0500: real time    0.0501
    --------------------------------------------
      LOOP:  cpu time    2.7285: real time    2.7488

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.1783816E-03  (-0.1374734E-05)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949652 magnetization 

 Broyden mixing:
  rms(total) = 0.13050E-03    rms(broyden)= 0.13050E-03
  rms(prec ) = 0.15420E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3033
  7.8801  4.6861  2.5738  2.5738  2.2279  1.5494  0.7121  1.2853  1.2853  0.9039
  0.9809  0.9809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.55380798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57126023
  PAW double counting   =       903.63390171     -905.71453448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.39212858
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99142204 eV

  energy without entropy =      -19.99142204  energy(sigma->0) =      -19.99142204


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




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


    POTLOK:  cpu time    1.0830: real time    1.1025
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    1.3350: real time    1.3438
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4681: real time    0.4724
    MIXING:  cpu time    0.0514: real time    0.0515
    --------------------------------------------
      LOOP:  cpu time    2.9380: real time    2.9708

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.3493986E-04  (-0.3160179E-07)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949628 magnetization 

 Broyden mixing:
  rms(total) = 0.53303E-04    rms(broyden)= 0.53302E-04
  rms(prec ) = 0.77369E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4608
  8.5385  5.5645  3.5373  2.4963  2.4963  2.2008  1.4530  0.7121  1.0738  1.0738
  0.8997  0.9721  0.9721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.55584764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57115636
  PAW double counting   =       903.59013357     -905.67080665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38997968
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99145698 eV

  energy without entropy =      -19.99145698  energy(sigma->0) =      -19.99145698


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




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


    POTLOK:  cpu time    1.0891: real time    1.0974
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    1.0110: real time    1.0169
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4662: real time    0.4724
    MIXING:  cpu time    0.0526: real time    0.0527
    --------------------------------------------
      LOOP:  cpu time    2.6208: real time    2.6413

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.3459491E-04  (-0.1051825E-06)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949626 magnetization 

 Broyden mixing:
  rms(total) = 0.48368E-04    rms(broyden)= 0.48368E-04
  rms(prec ) = 0.54276E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3979
  8.4713  5.6280  3.5006  2.6191  2.4476  2.2208  1.5310  0.7121  1.2917  1.2917
  0.9005  0.9817  0.9817  0.9924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.56247325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57118799
  PAW double counting   =       903.58323844     -905.66392284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38340898
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149157 eV

  energy without entropy =      -19.99149157  energy(sigma->0) =      -19.99149157


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




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


    POTLOK:  cpu time    1.0926: real time    1.1004
    SETDIJ:  cpu time    0.0044: real time    0.0044
     EDDAV:  cpu time    1.1868: real time    1.1926
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4689: real time    0.4700
    MIXING:  cpu time    0.0587: real time    0.0589
    --------------------------------------------
      LOOP:  cpu time    2.8116: real time    2.8265

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.7259121E-05  (-0.5512360E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949614 magnetization 

 Broyden mixing:
  rms(total) = 0.37787E-04    rms(broyden)= 0.37787E-04
  rms(prec ) = 0.41844E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5015
  8.9913  6.1526  4.2678  3.0422  2.4230  2.4230  2.1661  1.4505  0.7121  1.1176
  1.0678  0.9836  0.9836  0.9007  0.8399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.56525265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57125672
  PAW double counting   =       903.60000066     -905.68068891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38070170
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149883 eV

  energy without entropy =      -19.99149883  energy(sigma->0) =      -19.99149883


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




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


    POTLOK:  cpu time    1.0885: real time    1.0986
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    1.0404: real time    1.0464
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4624: real time    0.4743
    MIXING:  cpu time    0.0589: real time    0.0590
    --------------------------------------------
      LOOP:  cpu time    2.6507: real time    2.6788

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4437466E-05  (-0.5141987E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949610 magnetization 

 Broyden mixing:
  rms(total) = 0.13481E-04    rms(broyden)= 0.13481E-04
  rms(prec ) = 0.15533E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5951
  9.1032  6.5957  4.7981  3.3477  2.8162  2.2981  2.2981  2.1142  1.4532  0.7121
  1.1496  1.0443  0.9712  0.9712  0.9001  0.9487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.56592596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57122526
  PAW double counting   =       903.60931215     -905.68998279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38001899
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150327 eV

  energy without entropy =      -19.99150327  energy(sigma->0) =      -19.99150327


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




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


    POTLOK:  cpu time    1.0914: real time    1.0988
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    1.1910: real time    1.1984
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4685: real time    0.4725
    MIXING:  cpu time    0.0636: real time    0.0638
    --------------------------------------------
      LOOP:  cpu time    2.8170: real time    2.8360

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.2179194E-05  (-0.6336398E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949615 magnetization 

 Broyden mixing:
  rms(total) = 0.66916E-05    rms(broyden)= 0.66915E-05
  rms(prec ) = 0.74214E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5600
  9.2653  6.9206  5.0238  3.6220  2.7492  2.3944  2.3944  2.0902  1.4482  0.7121
  1.1733  1.0482  0.9978  0.9978  0.9012  0.8908  0.8908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.56638001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57121675
  PAW double counting   =       903.60488984     -905.68555931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37955978
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150545 eV

  energy without entropy =      -19.99150545  energy(sigma->0) =      -19.99150545


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




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


    POTLOK:  cpu time    1.1517: real time    1.1584
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    0.9835: real time    0.9904
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.4634: real time    0.4709
    MIXING:  cpu time    0.0645: real time    0.0647
    --------------------------------------------
      LOOP:  cpu time    2.6688: real time    2.6901

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.3916269E-06  (-0.3893508E-10)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949616 magnetization 

 Broyden mixing:
  rms(total) = 0.36597E-05    rms(broyden)= 0.36597E-05
  rms(prec ) = 0.42739E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6732
  9.3948  7.4859  5.4289  4.1819  3.1355  2.4493  2.4236  2.4236  2.0588  1.4482
  0.7121  1.1752  1.0153  1.0153  0.9020  0.9589  0.9589  0.9495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.56628680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57120694
  PAW double counting   =       903.60226911     -905.68293838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37964377
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150584 eV

  energy without entropy =      -19.99150584  energy(sigma->0) =      -19.99150584


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




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


    POTLOK:  cpu time    1.1013: real time    1.1097
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    0.9800: real time    0.9910
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4680: real time    0.4692
    MIXING:  cpu time    0.0657: real time    0.0658
    --------------------------------------------
      LOOP:  cpu time    2.6155: real time    2.6363

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.5059544E-06  (-0.9500223E-10)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949616 magnetization 

 Broyden mixing:
  rms(total) = 0.17940E-05    rms(broyden)= 0.17940E-05
  rms(prec ) = 0.19556E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6446
  9.4914  7.6679  5.6624  4.3507  3.3004  2.7413  2.3489  2.3489  2.0705  1.4494
  0.7121  1.1888  1.0998  1.0225  1.0225  0.9016  0.9422  0.9630  0.9630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.56640401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57120749
  PAW double counting   =       903.60099762     -905.68166917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37952533
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150635 eV

  energy without entropy =      -19.99150635  energy(sigma->0) =      -19.99150635


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




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


    POTLOK:  cpu time    1.1063: real time    1.1128
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    1.3237: real time    1.3489
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4683: real time    0.4694
    MIXING:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time    2.9684: real time    3.0015

 eigenvalue-minimisations  :   102
 total energy-change (2. order) :-0.6766481E-07  ( 0.8538681E-10)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949615 magnetization 

 Broyden mixing:
  rms(total) = 0.17558E-05    rms(broyden)= 0.17558E-05
  rms(prec ) = 0.18260E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7072
  9.5792  7.9948  5.9607  4.7239  3.6131  2.9446  2.4919  2.3402  2.3402  2.0600
  1.4491  0.7121  1.1691  1.0353  0.9924  0.9924  0.9862  0.9013  0.9288  0.9288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.56646110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57120843
  PAW double counting   =       903.60136007     -905.68203190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37946898
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150642 eV

  energy without entropy =      -19.99150642  energy(sigma->0) =      -19.99150642


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




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


    POTLOK:  cpu time    1.0969: real time    1.1036
    SETDIJ:  cpu time    0.0043: real time    0.0043
     EDDAV:  cpu time    0.8927: real time    0.8996
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4662: real time    0.4702
    MIXING:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time    2.5296: real time    2.5474

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.5822767E-07  ( 0.1071339E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949615 magnetization 

 Broyden mixing:
  rms(total) = 0.56742E-06    rms(broyden)= 0.56741E-06
  rms(prec ) = 0.61398E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7036
  9.5665  8.1402  6.0846  4.8051  3.8466  3.0521  2.7104  2.4274  2.3693  2.0592
  1.5871  1.4492  0.7121  1.1549  1.0212  1.0212  0.9015  0.9507  0.9507  0.9832
  0.9832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.56649729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57120921
  PAW double counting   =       903.60250186     -905.68317311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37943420
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150647 eV

  energy without entropy =      -19.99150647  energy(sigma->0) =      -19.99150647


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    1.1028: real time    1.1099
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    1.0985: real time    1.1074
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4681: real time    0.4693
    MIXING:  cpu time    0.0715: real time    0.0744
    --------------------------------------------
      LOOP:  cpu time    2.7439: real time    2.7640

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.1764261E-07  ( 0.1056977E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949615 magnetization 

 Broyden mixing:
  rms(total) = 0.36054E-06    rms(broyden)= 0.36054E-06
  rms(prec ) = 0.37924E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7113
  9.6581  8.2313  6.3196  5.1342  4.0739  3.3187  2.8239  2.3304  2.3304  2.2846
  2.0416  1.4487  0.7121  1.1707  1.0368  1.0368  0.9903  0.9903  0.9017  0.9392
  0.9382  0.9382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.56650036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57120886
  PAW double counting   =       903.60205067     -905.68272167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37943104
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150649 eV

  energy without entropy =      -19.99150649  energy(sigma->0) =      -19.99150649


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    1.0979: real time    1.1066
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    1.0987: real time    1.1044
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    2.1993: real time    2.2138

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.4669459E-08  ( 0.1055156E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949615 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712165
  Ewald energy   TEWEN  =       546.15845727
  -Hartree energ DENC   =      -892.56649433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57120845
  PAW double counting   =       903.60195910     -905.68263018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37943659
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150650 eV

  energy without entropy =      -19.99150650  energy(sigma->0) =      -19.99150650


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




 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 -60.4094       2 -44.1500       3 -74.0622
 
 
 
 E-fermi :  -8.9043     XC(G=0):  -0.1527     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1765      2.00000
      2     -14.2984      2.00000
      3     -10.2438      2.00000
      4      -9.2136      2.00000
      5      -9.2136      2.00000
      6      -0.5836      0.00000
      7      -0.5836      0.00000
      8      -0.3705      0.00000
      9       0.0734      0.00000
     10       0.1476      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1480      2.00000
      2     -14.6774      2.00000
      3      -9.5995      2.00000
      4      -9.1375      2.00000
      5      -9.1375      2.00000
      6      -1.1813      0.00000
      7      -1.1813      0.00000
      8       0.1141      0.00000
      9       0.5984      0.00000
     10       0.6832      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1190      2.00000
      2     -14.9905      2.00000
      3      -9.0574      2.00000
      4      -9.0574      2.00000
      5      -8.9890      2.00000
      6      -1.6525      0.00000
      7      -1.6525      0.00000
      8       1.1328      0.00000
      9       1.7278      0.00000
     10       2.1625      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
 10.360  13.780  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.780  18.329  -0.000  -0.006  -0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.454   0.000   0.000   8.712  -0.000  -0.000
 -0.005  -0.006   0.000  -4.485  -0.000  -0.000   8.758   0.000
  0.000  -0.000   0.000  -0.000  -4.454  -0.000   0.000   8.712
  0.000   0.000   8.712  -0.000  -0.000 -19.182   0.000   0.000
  0.019   0.025  -0.000   8.758   0.000   0.000 -19.249  -0.000
 -0.000   0.000  -0.000   0.000   8.712   0.000  -0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.586  -3.841   0.000  -1.195  -0.000   0.000  -0.225   0.000
 -3.841   1.842   0.000   0.767  -0.000   0.000   0.137  -0.000
  0.000   0.000   1.185   0.000   0.000   0.073   0.000   0.000
 -1.195   0.767   0.000   2.361   0.000   0.000   0.247   0.000
 -0.000  -0.000   0.000   0.000   1.185   0.000   0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247   0.000   0.000   0.030   0.000
  0.000  -0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time    0.4602: real time    0.4613
    FORLOC:  cpu time    0.0666: real time    0.0667
    FORNL :  cpu time    0.0220: real time    0.0222
    STRESS:  cpu time    0.4493: real time    0.6039
    FORCOR:  cpu time    1.1709: real time    1.1790
    FORHAR:  cpu time    0.3152: real time    0.3163
    MIXING:  cpu time    0.0697: real time    0.0746
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.04742

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0127: real time    0.0148

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11712     0.11712     0.11712
  Ewald    -170.46322  -170.46322   887.08488     0.00000    -0.00000    -0.00000
  Hartree    33.68589    33.68589   825.19473    -0.00000    -0.00000    -0.00000
  E(xc)     -39.12797   -39.12797   -37.58581     0.00000     0.00000    -0.00000
  Local      14.33321    14.33321 -1800.17698     0.00000     0.00000     0.00000
  n-local   -13.88798   -13.88798   -19.29750     0.00000    -0.00000    -0.00000
  augment     0.58331     0.58331     0.53051     0.00000    -0.00000     0.00000
  Kinetic   174.73528   174.73528   144.19901    -0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06712     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02436    -0.02436    -0.00117     0.00000     0.00000    -0.00000
  in kB      -0.01027    -0.01027    -0.00049     0.00000     0.00000    -0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3801.35
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223722522     0.000000000  0.000000000  0.236757977

  length of vectors
    30.000000000 30.000000000  4.223722522     0.033333333  0.033333333  0.236757977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.120E-14 -.591E-14 -.140E+03   0.229E-20 0.229E-20 0.146E+03   0.459E-26 -.565E-26 -.670E+01   -.727E-14 -.150E-15 0.285E-05
   0.379E-15 0.134E-13 -.328E+02   0.186E-21 0.186E-21 0.388E+02   0.126E-28 -.227E-27 -.595E+01   -.243E-14 -.161E-15 -.392E-07
   0.145E-14 0.715E-13 0.148E+03   -.501E-20 -.501E-20 -.185E+03   0.101E-27 0.606E-27 0.373E+02   -.364E-14 -.493E-14 -.297E-05
 -----------------------------------------------------------------------------------------------
   0.620E-15 0.790E-13 -.247E+02   -.254E-20 -.254E-20 0.284E-13   0.471E-26 -.528E-26 0.247E+02   -.133E-13 -.524E-14 -.166E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.22170         0.000000     -0.000000     -0.000562
      0.00000      0.00000      1.09364         0.000000     -0.000000      0.000432
      0.00000      0.00000      3.06215        -0.000000      0.000000      0.000130
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000172


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892295 eV

  energy  without entropy=      -20.03892295  energy(sigma->0) =      -20.03892295
  enthalpy is  TOTEN    =       -20.03655034 eV   P V=        0.00237262



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


    POTLOK:  cpu time    1.1086: real time    1.1155


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




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


    WAVPRE:  cpu time    0.3543: real time    0.3588
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0433: real time    0.0435
    ORTHCH:  cpu time    0.0299: real time    0.0300
     LOOP+:  cpu time   73.4125: real time   74.3373


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


    POTLOK:  cpu time    1.1112: real time    1.1175
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    1.0686: real time    1.0754
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4651: real time    0.4719
    MIXING:  cpu time    0.0399: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time    2.6854: real time    2.7053

 eigenvalue-minimisations  :    78
 total energy-change (2. order) : 0.7542529E-06  (-0.4103061E-07)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949694 magnetization 

 Broyden mixing:
  rms(total) = 0.46179E-04    rms(broyden)= 0.46173E-04
  rms(prec ) = 0.47042E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712299
  Ewald energy   TEWEN  =       546.16941593
  -Hartree energ DENC   =      -892.57639470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57135393
  PAW double counting   =       903.60198049     -905.68265166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38064085
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150574 eV

  energy without entropy =      -19.99150574  energy(sigma->0) =      -19.99150574


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




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


    POTLOK:  cpu time    1.1173: real time    1.1255
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    1.3276: real time    1.3346
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    2.4454: real time    2.4605

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.4150706E-08  (-0.6103846E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949694 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712299
  Ewald energy   TEWEN  =       546.16941593
  -Hartree energ DENC   =      -892.57665250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57136780
  PAW double counting   =       903.61637106     -905.69705312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38038602
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150574 eV

  energy without entropy =      -19.99150574  energy(sigma->0) =      -19.99150574


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




 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 -60.4094       2 -44.1501       3 -74.0622
 
 
 
 E-fermi :  -8.9032     XC(G=0):  -0.1510     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1767      2.00000
      2     -14.2984      2.00000
      3     -10.2438      2.00000
      4      -9.2137      2.00000
      5      -9.2137      2.00000
      6      -0.5834      0.00000
      7      -0.5834      0.00000
      8      -0.3708      0.00000
      9       0.0756      0.00000
     10       0.1486      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1482      2.00000
      2     -14.6774      2.00000
      3      -9.5995      2.00000
      4      -9.1376      2.00000
      5      -9.1376      2.00000
      6      -1.1812      0.00000
      7      -1.1812      0.00000
      8       0.1139      0.00000
      9       0.6006      0.00000
     10       0.6843      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1192      2.00000
      2     -14.9905      2.00000
      3      -9.0575      2.00000
      4      -9.0575      2.00000
      5      -8.9890      2.00000
      6      -1.6524      0.00000
      7      -1.6524      0.00000
      8       1.1328      0.00000
      9       1.7275      0.00000
     10       2.1647      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
 10.360  13.780  -0.000  -0.005  -0.000   0.000   0.019   0.000
 13.780  18.329  -0.000  -0.006  -0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.454   0.000   0.000   8.712  -0.000  -0.000
 -0.005  -0.006   0.000  -4.485  -0.000  -0.000   8.758   0.000
 -0.000  -0.000   0.000  -0.000  -4.454  -0.000   0.000   8.712
  0.000   0.000   8.712  -0.000  -0.000 -19.182   0.000   0.000
  0.019   0.025  -0.000   8.758   0.000   0.000 -19.249  -0.000
  0.000   0.000  -0.000   0.000   8.712   0.000  -0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.841   0.000  -1.195   0.000   0.000  -0.225   0.000
 -3.841   1.842   0.000   0.767   0.000   0.000   0.137   0.000
  0.000   0.000   1.185   0.000   0.000   0.073   0.000   0.000
 -1.195   0.767   0.000   2.361   0.000  -0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.185   0.000   0.000   0.073
  0.000   0.000   0.073  -0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time    0.4599: real time    0.4637
    FORLOC:  cpu time    0.0667: real time    0.0668
    FORNL :  cpu time    0.0222: real time    0.0223
    STRESS:  cpu time    0.4876: real time    0.4889
    FORCOR:  cpu time    1.1778: real time    1.1883
    FORHAR:  cpu time    0.3145: real time    0.3188
    MIXING:  cpu time    0.0374: real time    0.0375
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.04742

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0064: real time    0.0072

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11712     0.11712     0.11712
  Ewald    -170.46516  -170.46516   887.09972    -0.00000     0.00000     0.00000
  Hartree    33.68598    33.68598   825.20543     0.00000    -0.00000    -0.00000
  E(xc)     -39.12813   -39.12813   -37.58598    -0.00000     0.00000    -0.00000
  Local      14.33474    14.33474 -1800.20061    -0.00000     0.00000    -0.00000
  n-local   -13.88832   -13.88832   -19.29797    -0.00000    -0.00000     0.00000
  augment     0.58332     0.58332     0.53044     0.00000     0.00000     0.00000
  Kinetic   174.73642   174.73642   144.20044     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06712     0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02404    -0.02404     0.00148     0.00000     0.00000     0.00000
  in kB      -0.01013    -0.01013     0.00062     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3801.31
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223674458     0.000000000  0.000000000  0.236760671

  length of vectors
    30.000000000 30.000000000  4.223674458     0.033333333  0.033333333  0.236760671


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.706E-15 -.193E-12 -.140E+03   0.758E-21 0.758E-21 0.146E+03   0.485E-26 0.817E-27 -.669E+01   -.471E-14 0.269E-15 0.104E-03
   -.610E-16 -.144E-13 -.328E+02   -.384E-21 -.384E-21 0.388E+02   0.222E-26 0.162E-26 -.595E+01   -.225E-14 -.400E-16 -.480E-04
   0.111E-14 -.611E-13 0.148E+03   -.262E-21 -.262E-21 -.185E+03   0.323E-25 0.436E-25 0.373E+02   0.441E-14 -.112E-13 -.888E-04
 -----------------------------------------------------------------------------------------------
   0.176E-14 -.269E-12 -.247E+02   0.111E-21 0.111E-21 0.000E+00   0.394E-25 0.461E-25 0.247E+02   -.255E-14 -.110E-13 -.333E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000      4.22165         0.000000     -0.000000      0.001574
      0.00000     -0.00000      1.09363        -0.000000      0.000000      0.000510
     -0.00000      0.00000      3.06212         0.000000      0.000000     -0.002084
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000183


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892296 eV

  energy  without entropy=      -20.03892296  energy(sigma->0) =      -20.03892296
  enthalpy is  TOTEN    =       -20.03655037 eV   P V=        0.00237259

 d Force =-0.2005722E-08[-0.903E-08, 0.501E-08]  d Energy = 0.3139764E-07-0.334E-07
 d Force =-0.8640361E-03[-0.864E-03,-0.864E-03]  d Ewald  =-0.1095866E-01 0.101E-01


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


    POTLOK:  cpu time    1.1167: real time    1.1254


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


 Steepest descent step on ions:
 trial-energy change:   -0.000000  1 .order   -0.000000   -0.000000   -0.000000
  (g-gl).g = 0.453E-07      g.g   = 0.453E-07  gl.gl    = 0.000E+00
 g(Force)  = 0.501E-08   g(Stress)= 0.403E-07 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.02625  (harmonic =   1.02625) maximal distance =0.00000428
 next E    =   -20.036550   (d E  =  -0.00000)


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


    WAVPRE:  cpu time    0.3592: real time    0.3609
    FEWALD:  cpu time    0.0007: real time    0.0007
    GENKIN:  cpu time    0.0430: real time    0.0431
    ORTHCH:  cpu time    0.0293: real time    0.0294
     LOOP+:  cpu time    9.2711: real time    9.3383


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


    POTLOK:  cpu time    1.1156: real time    1.1285
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    1.0668: real time    1.0723
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4687: real time    0.4704
    MIXING:  cpu time    0.0402: real time    0.0403
    --------------------------------------------
      LOOP:  cpu time    2.6918: real time    2.7121

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.1289197E-07  (-0.1259055E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949699 magnetization 

 Broyden mixing:
  rms(total) = 0.65206E-05    rms(broyden)= 0.65205E-05
  rms(prec ) = 0.66994E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712302
  Ewald energy   TEWEN  =       546.16970357
  -Hartree energ DENC   =      -892.57729924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57139179
  PAW double counting   =       903.63831120     -905.71900907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38003513
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150572 eV

  energy without entropy =      -19.99150572  energy(sigma->0) =      -19.99150572


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




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


    POTLOK:  cpu time    1.1048: real time    1.1148
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    1.2106: real time    1.2186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.3159: real time    2.3339

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1015110E-08  ( 0.4885958E-10)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949699 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712302
  Ewald energy   TEWEN  =       546.16970357
  -Hartree energ DENC   =      -892.57727282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57138953
  PAW double counting   =       903.64044690     -905.72114514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38005892
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150573 eV

  energy without entropy =      -19.99150573  energy(sigma->0) =      -19.99150573


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




 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 -60.4093       2 -44.1500       3 -74.0622
 
 
 
 E-fermi :  -8.9027     XC(G=0):  -0.1504     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1766      2.00000
      2     -14.2984      2.00000
      3     -10.2438      2.00000
      4      -9.2137      2.00000
      5      -9.2137      2.00000
      6      -0.5834      0.00000
      7      -0.5834      0.00000
      8      -0.3712      0.00000
      9       0.0764      0.00000
     10       0.1486      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1482      2.00000
      2     -14.6774      2.00000
      3      -9.5995      2.00000
      4      -9.1376      2.00000
      5      -9.1376      2.00000
      6      -1.1811      0.00000
      7      -1.1811      0.00000
      8       0.1135      0.00000
      9       0.6015      0.00000
     10       0.6845      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1191      2.00000
      2     -14.9905      2.00000
      3      -9.0575      2.00000
      4      -9.0575      2.00000
      5      -8.9890      2.00000
      6      -1.6524      0.00000
      7      -1.6524      0.00000
      8       1.1327      0.00000
      9       1.7272      0.00000
     10       2.1655      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
 10.360  13.780  -0.000  -0.005  -0.000   0.000   0.019  -0.000
 13.780  18.329  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.454   0.000   0.000   8.712  -0.000  -0.000
 -0.005  -0.006   0.000  -4.485  -0.000  -0.000   8.758   0.000
 -0.000   0.000   0.000  -0.000  -4.454  -0.000   0.000   8.712
  0.000   0.000   8.712  -0.000  -0.000 -19.182   0.000   0.000
  0.019   0.025  -0.000   8.758   0.000   0.000 -19.249  -0.000
 -0.000  -0.000  -0.000   0.000   8.712   0.000  -0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.841   0.000  -1.195   0.000   0.000  -0.225   0.000
 -3.841   1.842  -0.000   0.767   0.000   0.000   0.137   0.000
  0.000  -0.000   1.185   0.000   0.000   0.073   0.000   0.000
 -1.195   0.767   0.000   2.361  -0.000   0.000   0.247  -0.000
  0.000   0.000   0.000  -0.000   1.185   0.000   0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247   0.000   0.000   0.030  -0.000
  0.000   0.000   0.000  -0.000   0.073   0.000  -0.000   0.005


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


    CHARGE:  cpu time    0.4576: real time    0.4637
    FORLOC:  cpu time    0.0665: real time    0.0667
    FORNL :  cpu time    0.0222: real time    0.0222
    STRESS:  cpu time    0.4834: real time    0.4879
    FORCOR:  cpu time    1.1793: real time    1.1865
    FORHAR:  cpu time    0.3168: real time    0.3177
    MIXING:  cpu time    0.0382: real time    0.0383
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.04742

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0064: real time    0.0064

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11712     0.11712     0.11712
  Ewald    -170.46521  -170.46521   887.10010    -0.00000     0.00000     0.00000
  Hartree    33.68599    33.68599   825.20546    -0.00000    -0.00000    -0.00000
  E(xc)     -39.12816   -39.12816   -37.58599    -0.00000     0.00000    -0.00000
  Local      14.33465    14.33465 -1800.20074     0.00000     0.00000    -0.00000
  n-local   -13.88828   -13.88828   -19.29797     0.00000    -0.00000     0.00000
  augment     0.58332     0.58332     0.53045    -0.00000     0.00000     0.00000
  Kinetic   174.73625   174.73625   144.20055    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06712    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02433    -0.02433     0.00186     0.00000     0.00000     0.00000
  in kB      -0.01026    -0.01026     0.00078     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3801.31
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223673197     0.000000000  0.000000000  0.236760742

  length of vectors
    30.000000000 30.000000000  4.223673197     0.033333333  0.033333333  0.236760742


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.741E-15 -.572E-13 -.140E+03   -.101E-19 -.101E-19 0.146E+03   0.162E-26 -.194E-25 -.669E+01   -.404E-14 0.570E-15 0.132E-04
   0.340E-15 -.208E-13 -.328E+02   -.198E-20 -.198E-20 0.388E+02   -.103E-26 0.303E-27 -.595E+01   -.209E-14 -.191E-16 -.132E-04
   -.172E-14 -.379E-13 0.148E+03   0.538E-20 0.538E-20 -.185E+03   -.404E-27 -.222E-26 0.373E+02   0.631E-14 -.114E-13 0.765E-04
 -----------------------------------------------------------------------------------------------
   -.213E-14 -.116E-12 -.247E+02   -.673E-20 -.673E-20 0.000E+00   0.177E-27 -.213E-25 0.247E+02   0.172E-15 -.108E-13 0.764E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000      4.22164        -0.000000      0.000000      0.001738
      0.00000     -0.00000      1.09363         0.000000     -0.000000      0.000529
     -0.00000      0.00000      3.06212         0.000000     -0.000000     -0.002267
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000180


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892296 eV

  energy  without entropy=      -20.03892296  energy(sigma->0) =      -20.03892296
  enthalpy is  TOTEN    =       -20.03655037 eV   P V=        0.00237259

 d Force =-0.2505085E-09[-0.264E-09,-0.237E-09]  d Energy = 0.4607788E-08-0.486E-08
 d Force =-0.2267978E-04[-0.227E-04,-0.227E-04]  d Ewald  =-0.2876436E-03 0.265E-03


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


    POTLOK:  cpu time    1.1117: real time    1.1199


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




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


    WAVPRE:  cpu time    0.3550: real time    0.3612
    FEWALD:  cpu time    0.0005: real time    0.0005
    GENKIN:  cpu time    0.0429: real time    0.0430
    ORTHCH:  cpu time    0.0294: real time    0.0295
     LOOP+:  cpu time    9.1365: real time    9.2085


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


    POTLOK:  cpu time    1.1082: real time    1.1156
    SETDIJ:  cpu time    0.0049: real time    0.0049
     EDDAV:  cpu time    1.0625: real time    1.0701
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4705: real time    0.4716
    MIXING:  cpu time    0.0396: real time    0.0397
    --------------------------------------------
      LOOP:  cpu time    2.6859: real time    2.7021

 eigenvalue-minimisations  :    86
 total energy-change (2. order) : 0.3280549E-06  (-0.1199437E-07)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949697 magnetization 

 Broyden mixing:
  rms(total) = 0.20380E-04    rms(broyden)= 0.20376E-04
  rms(prec ) = 0.20971E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712356
  Ewald energy   TEWEN  =       546.17279769
  -Hartree energ DENC   =      -892.58058621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57142137
  PAW double counting   =       903.64135087     -905.72204949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37987133
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150540 eV

  energy without entropy =      -19.99150540  energy(sigma->0) =      -19.99150540


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




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


    POTLOK:  cpu time    1.1030: real time    1.1130
    SETDIJ:  cpu time    0.0048: real time    0.0048
     EDDAV:  cpu time    1.0946: real time    1.1044
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    2.2024: real time    2.2223

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.6166374E-09  (-0.2662794E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712356
  Ewald energy   TEWEN  =       546.17279769
  -Hartree energ DENC   =      -892.58036975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57140941
  PAW double counting   =       903.64338922     -905.72408759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38007608
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150540 eV

  energy without entropy =      -19.99150540  energy(sigma->0) =      -19.99150540


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




 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 -60.4093       2 -44.1500       3 -74.0621
 
 
 
 E-fermi :  -8.9026     XC(G=0):  -0.1503     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1766      2.00000
      2     -14.2984      2.00000
      3     -10.2438      2.00000
      4      -9.2137      2.00000
      5      -9.2137      2.00000
      6      -0.5834      0.00000
      7      -0.5834      0.00000
      8      -0.3713      0.00000
      9       0.0767      0.00000
     10       0.1484      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1482      2.00000
      2     -14.6774      2.00000
      3      -9.5995      2.00000
      4      -9.1376      2.00000
      5      -9.1376      2.00000
      6      -1.1811      0.00000
      7      -1.1811      0.00000
      8       0.1135      0.00000
      9       0.6018      0.00000
     10       0.6843      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1191      2.00000
      2     -14.9905      2.00000
      3      -9.0575      2.00000
      4      -9.0575      2.00000
      5      -8.9890      2.00000
      6      -1.6524      0.00000
      7      -1.6524      0.00000
      8       1.1328      0.00000
      9       1.7271      0.00000
     10       2.1657      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
 10.360  13.780  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.780  18.329  -0.000  -0.006  -0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.454  -0.000  -0.000   8.712   0.000   0.000
 -0.005  -0.006  -0.000  -4.485  -0.000   0.000   8.758   0.000
  0.000  -0.000  -0.000  -0.000  -4.454   0.000   0.000   8.712
  0.000   0.000   8.712   0.000   0.000 -19.182  -0.000  -0.000
  0.019   0.025   0.000   8.758   0.000  -0.000 -19.249  -0.000
 -0.000  -0.000   0.000   0.000   8.712  -0.000  -0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.841   0.000  -1.195   0.000   0.000  -0.225  -0.000
 -3.841   1.842   0.000   0.767   0.000   0.000   0.137   0.000
  0.000   0.000   1.185   0.000   0.000   0.073   0.000   0.000
 -1.195   0.767   0.000   2.361  -0.000   0.000   0.247  -0.000
  0.000   0.000   0.000  -0.000   1.185   0.000   0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247   0.000   0.000   0.030  -0.000
 -0.000   0.000   0.000  -0.000   0.073   0.000  -0.000   0.005


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


    CHARGE:  cpu time    0.4611: real time    0.4622
    FORLOC:  cpu time    0.0669: real time    0.0671
    FORNL :  cpu time    0.0223: real time    0.0223
    STRESS:  cpu time    0.4808: real time    0.4850
    FORCOR:  cpu time    1.1752: real time    1.1827
    FORHAR:  cpu time    0.3164: real time    0.3171
    MIXING:  cpu time    0.0388: real time    0.0389
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.04742

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0065: real time    0.0074

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11712     0.11712     0.11712
  Ewald    -170.46600  -170.46600   887.10477    -0.00000    -0.00000    -0.00000
  Hartree    33.68552    33.68552   825.20941     0.00000    -0.00000    -0.00000
  E(xc)     -39.12818   -39.12818   -37.58601    -0.00000     0.00000    -0.00000
  Local      14.33587    14.33587 -1800.20927    -0.00000     0.00000     0.00000
  n-local   -13.88831   -13.88831   -19.29800     0.00000    -0.00000     0.00000
  augment     0.58332     0.58332     0.53045    -0.00000    -0.00000    -0.00000
  Kinetic   174.73630   174.73630   144.20067    -0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06712     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02436    -0.02436     0.00202     0.00000     0.00000     0.00000
  in kB      -0.01027    -0.01027     0.00085     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3801.29
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223653724     0.000000000  0.000000000  0.236761834

  length of vectors
    30.000000000 30.000000000  4.223653724     0.033333333  0.033333333  0.236761834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.116E-14 0.534E-14 -.140E+03   -.367E-20 -.367E-20 0.146E+03   0.323E-26 0.162E-25 -.670E+01   -.592E-14 0.509E-15 -.204E-04
   -.937E-16 0.166E-13 -.328E+02   -.172E-20 -.172E-20 0.388E+02   0.202E-27 -.121E-26 -.595E+01   -.248E-14 -.288E-16 -.497E-04
   -.170E-15 -.190E-12 0.148E+03   0.754E-20 0.754E-20 -.185E+03   0.404E-25 0.258E-25 0.373E+02   0.483E-14 -.112E-13 0.277E-03
 -----------------------------------------------------------------------------------------------
   0.892E-15 -.168E-12 -.247E+02   0.215E-20 0.215E-20 0.284E-13   0.438E-25 0.408E-25 0.247E+02   -.357E-14 -.107E-13 0.207E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000      4.22163        -0.000000      0.000000      0.001633
      0.00000     -0.00000      1.09363        -0.000000      0.000000      0.000658
     -0.00000      0.00000      3.06210         0.000000     -0.000000     -0.002291
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000190


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892297 eV

  energy  without entropy=      -20.03892297  energy(sigma->0) =      -20.03892297
  enthalpy is  TOTEN    =       -20.03655039 eV   P V=        0.00237258

 d Force = 0.1240711E-07[ 0.126E-07, 0.123E-07]  d Energy = 0.1484009E-07-0.243E-08
 d Force = 0.9956893E-03[ 0.996E-03, 0.996E-03]  d Ewald  =-0.3094121E-02 0.409E-02


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


    POTLOK:  cpu time    1.1152: real time    1.1235


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000000  1 .order   -0.000000   -0.000000   -0.000000
  (g-gl).g = 0.865E-07      g.g   = 0.822E-07  gl.gl    = 0.453E-07
 g(Force)  = 0.814E-07   g(Stress)= 0.837E-09 ortho     =-0.426E-08
 gamma     =   1.91050
 trial     =   0.19718
 opt step  =   0.78872  (harmonic =   6.46297) maximal distance =0.00001031
 next E    =   -20.036551   (d E  =  -0.00000)


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


    WAVPRE:  cpu time    0.3465: real time    0.3577
    FEWALD:  cpu time    0.0033: real time    0.0033
    GENKIN:  cpu time    0.0436: real time    0.0437
    ORTHCH:  cpu time    0.0301: real time    0.0302
     LOOP+:  cpu time    9.0141: real time    9.0848


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


    POTLOK:  cpu time    1.1167: real time    1.1240
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.9483: real time    0.9538
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4697: real time    0.4709
    MIXING:  cpu time    0.0405: real time    0.0406
    --------------------------------------------
      LOOP:  cpu time    2.5792: real time    2.5935

 eigenvalue-minimisations  :    68
 total energy-change (2. order) : 0.9900181E-06  (-0.1072472E-06)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949699 magnetization 

 Broyden mixing:
  rms(total) = 0.61579E-04    rms(broyden)= 0.61567E-04
  rms(prec ) = 0.63302E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712518
  Ewald energy   TEWEN  =       546.18208033
  -Hartree energ DENC   =      -892.59022367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57150201
  PAW double counting   =       903.64435398     -905.72505337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37959700
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150441 eV

  energy without entropy =      -19.99150441  energy(sigma->0) =      -19.99150441


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




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


    POTLOK:  cpu time    1.1098: real time    1.1182
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    1.4421: real time    1.4549
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.5550: real time    2.5762

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.6678192E-08  (-0.3110948E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949699 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712518
  Ewald energy   TEWEN  =       546.18208033
  -Hartree energ DENC   =      -892.58957447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57146724
  PAW double counting   =       903.64918196     -905.72988137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38021141
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150440 eV

  energy without entropy =      -19.99150440  energy(sigma->0) =      -19.99150440


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




 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 -60.4092       2 -44.1501       3 -74.0621
 
 
 
 E-fermi :  -8.9025     XC(G=0):  -0.1503     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1766      2.00000
      2     -14.2984      2.00000
      3     -10.2439      2.00000
      4      -9.2137      2.00000
      5      -9.2137      2.00000
      6      -0.5833      0.00000
      7      -0.5833      0.00000
      8      -0.3713      0.00000
      9       0.0769      0.00000
     10       0.1484      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1482      2.00000
      2     -14.6775      2.00000
      3      -9.5995      2.00000
      4      -9.1375      2.00000
      5      -9.1375      2.00000
      6      -1.1811      0.00000
      7      -1.1811      0.00000
      8       0.1135      0.00000
      9       0.6020      0.00000
     10       0.6843      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1191      2.00000
      2     -14.9906      2.00000
      3      -9.0574      2.00000
      4      -9.0574      2.00000
      5      -8.9890      2.00000
      6      -1.6524      0.00000
      7      -1.6524      0.00000
      8       1.1329      0.00000
      9       1.7272      0.00000
     10       2.1659      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
 10.360  13.780  -0.000  -0.005  -0.000   0.000   0.019  -0.000
 13.780  18.329  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.454   0.000  -0.000   8.712  -0.000   0.000
 -0.005  -0.006   0.000  -4.485  -0.000  -0.000   8.758   0.000
 -0.000   0.000  -0.000  -0.000  -4.454   0.000   0.000   8.712
  0.000   0.000   8.712  -0.000   0.000 -19.182   0.000  -0.000
  0.019   0.025  -0.000   8.758   0.000   0.000 -19.249  -0.000
 -0.000  -0.000   0.000   0.000   8.712  -0.000  -0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.841   0.000  -1.195   0.000   0.000  -0.225   0.000
 -3.841   1.842   0.000   0.767   0.000   0.000   0.137   0.000
  0.000   0.000   1.185   0.000   0.000   0.073   0.000   0.000
 -1.195   0.767   0.000   2.361   0.000   0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.185   0.000  -0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247  -0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time    0.4600: real time    0.4610
    FORLOC:  cpu time    0.0666: real time    0.0670
    FORNL :  cpu time    0.0218: real time    0.0219
    STRESS:  cpu time    0.4722: real time    0.4762
    FORCOR:  cpu time    1.1624: real time    1.1722
    FORHAR:  cpu time    0.3142: real time    0.3150
    MIXING:  cpu time    0.0375: real time    0.0377
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.04742

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0065: real time    0.0070

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11713     0.11713     0.11713
  Ewald    -170.46835  -170.46835   887.11877    -0.00000     0.00000     0.00000
  Hartree    33.68412    33.68412   825.22128    -0.00000    -0.00000    -0.00000
  E(xc)     -39.12824   -39.12824   -37.58607    -0.00000     0.00000    -0.00000
  Local      14.33954    14.33954 -1800.23485     0.00000     0.00000    -0.00000
  n-local   -13.88838   -13.88838   -19.29810     0.00000    -0.00000     0.00000
  augment     0.58333     0.58333     0.53044     0.00000    -0.00000    -0.00000
  Kinetic   174.73648   174.73648   144.20107    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06712    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02438    -0.02438     0.00254     0.00000     0.00000     0.00000
  in kB      -0.01027    -0.01027     0.00107     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3801.24
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223595307     0.000000000  0.000000000  0.236765108

  length of vectors
    30.000000000 30.000000000  4.223595307     0.033333333  0.033333333  0.236765108


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.932E-16 0.282E-13 -.140E+03   -.125E-20 -.125E-20 0.146E+03   -.156E-24 0.775E-25 -.670E+01   -.559E-14 0.156E-14 -.101E-03
   0.377E-16 -.367E-14 -.328E+02   -.254E-20 -.254E-20 0.388E+02   0.133E-25 -.808E-26 -.595E+01   -.237E-14 0.272E-15 -.146E-03
   -.370E-15 0.139E-12 0.148E+03   0.846E-20 0.846E-20 -.185E+03   0.170E-25 -.323E-26 0.373E+02   0.287E-14 -.106E-13 0.825E-03
 -----------------------------------------------------------------------------------------------
   -.239E-15 0.163E-12 -.247E+02   0.467E-20 0.467E-20 0.000E+00   -.126E-24 0.662E-25 0.247E+02   -.509E-14 -.878E-14 0.578E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000      4.22157        -0.000000      0.000000      0.001309
      0.00000     -0.00000      1.09362        -0.000000      0.000000      0.001049
     -0.00000      0.00000      3.06205         0.000000     -0.000000     -0.002358
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000223


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892297 eV

  energy  without entropy=      -20.03892297  energy(sigma->0) =      -20.03892297
  enthalpy is  TOTEN    =       -20.03655043 eV   P V=        0.00237254

 d Force = 0.3895071E-07[ 0.402E-07, 0.377E-07]  d Energy = 0.3751307E-07 0.144E-08
 d Force = 0.2987024E-02[ 0.299E-02, 0.299E-02]  d Ewald  =-0.9282634E-02 0.123E-01


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


    POTLOK:  cpu time    1.1144: real time    1.1282


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




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


    WAVPRE:  cpu time    0.3548: real time    0.3576
    FEWALD:  cpu time    0.0036: real time    0.0036
    GENKIN:  cpu time    0.0430: real time    0.0431
    ORTHCH:  cpu time    0.0292: real time    0.0293
     LOOP+:  cpu time    9.2391: real time    9.3084


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


    POTLOK:  cpu time    1.1173: real time    1.1258
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    0.8601: real time    0.8668
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4688: real time    0.4705
    MIXING:  cpu time    0.0395: real time    0.0432
    --------------------------------------------
      LOOP:  cpu time    2.4862: real time    2.5068

 eigenvalue-minimisations  :    60
 total energy-change (2. order) : 0.1995776E-05  (-0.4245441E-06)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949707 magnetization 

 Broyden mixing:
  rms(total) = 0.12692E-03    rms(broyden)= 0.12689E-03
  rms(prec ) = 0.13047E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712842
  Ewald energy   TEWEN  =       546.20064680
  -Hartree energ DENC   =      -892.60921868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57165030
  PAW double counting   =       903.65124023     -905.73194254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37931507
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150241 eV

  energy without entropy =      -19.99150241  energy(sigma->0) =      -19.99150241


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




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


    POTLOK:  cpu time    1.1785: real time    1.1883
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    1.0913: real time    1.0980
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4684: real time    0.4699
    MIXING:  cpu time    0.0407: real time    0.0408
    --------------------------------------------
      LOOP:  cpu time    2.7793: real time    2.7975

 eigenvalue-minimisations  :    80
 total energy-change (2. order) : 0.2672118E-07  (-0.1296608E-07)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949754 magnetization 

 Broyden mixing:
  rms(total) = 0.56875E-04    rms(broyden)= 0.56873E-04
  rms(prec ) = 0.58706E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2812
  1.2812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712842
  Ewald energy   TEWEN  =       546.20064680
  -Hartree energ DENC   =      -892.60789174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57157969
  PAW double counting   =       903.66054866     -905.74125122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38057113
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150238 eV

  energy without entropy =      -19.99150238  energy(sigma->0) =      -19.99150238


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




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


    POTLOK:  cpu time    1.1086: real time    1.1171
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.9707: real time    0.9802
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.0801: real time    2.0982

 eigenvalue-minimisations  :    68
 total energy-change (2. order) : 0.3502237E-08  (-0.2637586E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949754 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11712842
  Ewald energy   TEWEN  =       546.20064680
  -Hartree energ DENC   =      -892.60773029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57157435
  PAW double counting   =       903.66504816     -905.74575675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38072121
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150238 eV

  energy without entropy =      -19.99150238  energy(sigma->0) =      -19.99150238


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




 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 -60.4093       2 -44.1502       3 -74.0621
 
 
 
 E-fermi :  -8.9023     XC(G=0):  -0.1501     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1767      2.00000
      2     -14.2986      2.00000
      3     -10.2439      2.00000
      4      -9.2138      2.00000
      5      -9.2138      2.00000
      6      -0.5833      0.00000
      7      -0.5833      0.00000
      8      -0.3714      0.00000
      9       0.0770      0.00000
     10       0.1487      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1482      2.00000
      2     -14.6777      2.00000
      3      -9.5995      2.00000
      4      -9.1376      2.00000
      5      -9.1376      2.00000
      6      -1.1811      0.00000
      7      -1.1811      0.00000
      8       0.1134      0.00000
      9       0.6021      0.00000
     10       0.6847      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1191      2.00000
      2     -14.9909      2.00000
      3      -9.0575      2.00000
      4      -9.0575      2.00000
      5      -8.9889      2.00000
      6      -1.6525      0.00000
      7      -1.6525      0.00000
      8       1.1331      0.00000
      9       1.7273      0.00000
     10       2.1662      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
 10.360  13.780  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.780  18.329  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.454   0.000  -0.000   8.712  -0.000   0.000
 -0.005  -0.006   0.000  -4.485  -0.000  -0.000   8.758   0.000
  0.000   0.000  -0.000  -0.000  -4.454   0.000   0.000   8.712
  0.000   0.000   8.712  -0.000   0.000 -19.182   0.000  -0.000
  0.019   0.025  -0.000   8.758   0.000   0.000 -19.249  -0.000
 -0.000  -0.000   0.000   0.000   8.712  -0.000  -0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.841   0.000  -1.195   0.000   0.000  -0.225  -0.000
 -3.841   1.842   0.000   0.767   0.000   0.000   0.137   0.000
  0.000   0.000   1.185   0.000   0.000   0.073   0.000   0.000
 -1.195   0.767   0.000   2.361   0.000   0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.185   0.000   0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247   0.000   0.000   0.030  -0.000
 -0.000   0.000   0.000   0.000   0.073   0.000  -0.000   0.005


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


    CHARGE:  cpu time    0.4567: real time    0.4677
    FORLOC:  cpu time    0.0658: real time    0.0659
    FORNL :  cpu time    0.0217: real time    0.0218
    STRESS:  cpu time    0.4856: real time    0.4868
    FORCOR:  cpu time    1.1636: real time    1.1787
    FORHAR:  cpu time    0.3135: real time    0.3143
    MIXING:  cpu time    0.0380: real time    0.0381
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.04742

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0067: real time    0.0071

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11713     0.11713     0.11713
  Ewald    -170.47307  -170.47307   887.14677     0.00000    -0.00000    -0.00000
  Hartree    33.68140    33.68140   825.24492    -0.00000    -0.00000    -0.00000
  E(xc)     -39.12835   -39.12835   -37.58615     0.00000     0.00000    -0.00000
  Local      14.34673    14.34673 -1800.28583     0.00000    -0.00000     0.00000
  n-local   -13.88841   -13.88841   -19.29830    -0.00000    -0.00000    -0.00000
  augment     0.58332     0.58332     0.53042     0.00000     0.00000    -0.00000
  Kinetic   174.73687   174.73687   144.20218     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06713     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02439    -0.02439     0.00402     0.00000     0.00000     0.00000
  in kB      -0.01028    -0.01028     0.00169     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3801.13
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223478473     0.000000000  0.000000000  0.236771658

  length of vectors
    30.000000000 30.000000000  4.223478473     0.033333333  0.033333333  0.236771658


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.703E-15 0.165E-12 -.140E+03   0.250E-20 0.250E-20 0.146E+03   -.767E-26 0.485E-26 -.670E+01   -.833E-14 -.123E-14 -.360E-03
   0.291E-16 -.153E-13 -.328E+02   0.395E-21 0.395E-21 0.388E+02   0.341E-27 -.202E-27 -.595E+01   -.278E-14 -.182E-15 -.308E-05
   0.193E-14 -.407E-13 0.148E+03   -.217E-20 -.217E-20 -.185E+03   -.202E-26 0.364E-26 0.373E+02   -.112E-14 -.110E-13 0.632E-04
 -----------------------------------------------------------------------------------------------
   0.266E-14 0.109E-12 -.247E+02   0.729E-21 0.729E-21 0.000E+00   -.935E-26 0.828E-26 0.247E+02   -.122E-13 -.124E-13 -.300E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.22146        -0.000000     -0.000000      0.000578
      0.00000     -0.00000      1.09361         0.000000      0.000000      0.001761
     -0.00000      0.00000      3.06194         0.000000     -0.000000     -0.002339
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000154


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892295 eV

  energy  without entropy=      -20.03892295  energy(sigma->0) =      -20.03892295
  enthalpy is  TOTEN    =       -20.03655048 eV   P V=        0.00237248

 d Force = 0.8298035E-07[ 0.855E-07, 0.805E-07]  d Energy = 0.4792146E-07 0.351E-07
 d Force = 0.5973894E-02[ 0.597E-02, 0.597E-02]  d Ewald  =-0.1856647E-01 0.245E-01


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


    POTLOK:  cpu time    1.1058: real time    1.1132


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




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


    WAVPRE:  cpu time    0.3549: real time    0.3570
    FEWALD:  cpu time    0.0029: real time    0.0029
    GENKIN:  cpu time    0.0429: real time    0.0454
    ORTHCH:  cpu time    0.0275: real time    0.0276
     LOOP+:  cpu time   11.4496: real time   11.5485


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


    POTLOK:  cpu time    1.1067: real time    1.1143
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    0.8884: real time    0.8943
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4701: real time    0.4712
    MIXING:  cpu time    0.0398: real time    0.0399
    --------------------------------------------
      LOOP:  cpu time    2.5056: real time    2.5203

 eigenvalue-minimisations  :    62
 total energy-change (2. order) : 0.4041228E-05  (-0.1717722E-05)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949730 magnetization 

 Broyden mixing:
  rms(total) = 0.23277E-03    rms(broyden)= 0.23272E-03
  rms(prec ) = 0.23921E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713490
  Ewald energy   TEWEN  =       546.23778456
  -Hartree energ DENC   =      -892.64705268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57193908
  PAW double counting   =       903.66656224     -905.74727422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37890036
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149834 eV

  energy without entropy =      -19.99149834  energy(sigma->0) =      -19.99149834


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




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


    POTLOK:  cpu time    1.1093: real time    1.1154
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    1.0329: real time    1.0420
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4673: real time    0.4714
    MIXING:  cpu time    0.0411: real time    0.0412
    --------------------------------------------
      LOOP:  cpu time    2.6516: real time    2.6709

 eigenvalue-minimisations  :    72
 total energy-change (2. order) : 0.8612642E-07  (-0.4694792E-07)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949818 magnetization 

 Broyden mixing:
  rms(total) = 0.10334E-03    rms(broyden)= 0.10334E-03
  rms(prec ) = 0.10674E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2515
  1.2515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713490
  Ewald energy   TEWEN  =       546.23778456
  -Hartree energ DENC   =      -892.64460025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57180826
  PAW double counting   =       903.68437224     -905.76508514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38122096
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149826 eV

  energy without entropy =      -19.99149826  energy(sigma->0) =      -19.99149826


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




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


    POTLOK:  cpu time    1.1035: real time    1.1109
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.9761: real time    0.9819
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4704: real time    0.4716
    MIXING:  cpu time    0.0408: real time    0.0409
    --------------------------------------------
      LOOP:  cpu time    2.5916: real time    2.6060

 eigenvalue-minimisations  :    68
 total energy-change (2. order) : 0.1726289E-07  (-0.9100121E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949776 magnetization 

 Broyden mixing:
  rms(total) = 0.50819E-04    rms(broyden)= 0.50819E-04
  rms(prec ) = 0.52078E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3508
  0.7825  1.9190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713490
  Ewald energy   TEWEN  =       546.23778456
  -Hartree energ DENC   =      -892.64431630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57179934
  PAW double counting   =       903.69205390     -905.77277731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38148546
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149824 eV

  energy without entropy =      -19.99149824  energy(sigma->0) =      -19.99149824


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




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


    POTLOK:  cpu time    1.2336: real time    1.2477
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    1.0340: real time    1.0398
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    2.2687: real time    2.2886

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.6302230E-08  (-0.1510245E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949776 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713490
  Ewald energy   TEWEN  =       546.23778456
  -Hartree energ DENC   =      -892.64407599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57178669
  PAW double counting   =       903.69458812     -905.77531698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38170767
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149825 eV

  energy without entropy =      -19.99149825  energy(sigma->0) =      -19.99149825


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




 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 -60.4092       2 -44.1503       3 -74.0622
 
 
 
 E-fermi :  -8.9025     XC(G=0):  -0.1505     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1768      2.00000
      2     -14.2987      2.00000
      3     -10.2441      2.00000
      4      -9.2138      2.00000
      5      -9.2138      2.00000
      6      -0.5831      0.00000
      7      -0.5831      0.00000
      8      -0.3717      0.00000
      9       0.0765      0.00000
     10       0.1484      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1483      2.00000
      2     -14.6779      2.00000
      3      -9.5995      2.00000
      4      -9.1376      2.00000
      5      -9.1376      2.00000
      6      -1.1811      0.00000
      7      -1.1811      0.00000
      8       0.1132      0.00000
      9       0.6017      0.00000
     10       0.6844      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1192      2.00000
      2     -14.9912      2.00000
      3      -9.0575      2.00000
      4      -9.0575      2.00000
      5      -8.9887      2.00000
      6      -1.6526      0.00000
      7      -1.6526      0.00000
      8       1.1335      0.00000
      9       1.7273      0.00000
     10       2.1660      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
 10.360  13.780  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.780  18.329  -0.000  -0.006  -0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.454   0.000   0.000   8.712  -0.000  -0.000
 -0.005  -0.006   0.000  -4.485   0.000  -0.000   8.758  -0.000
  0.000  -0.000   0.000   0.000  -4.454  -0.000  -0.000   8.712
  0.000   0.000   8.712  -0.000  -0.000 -19.182   0.000   0.000
  0.019   0.025  -0.000   8.758  -0.000   0.000 -19.249   0.000
 -0.000  -0.000  -0.000  -0.000   8.712   0.000   0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.841   0.000  -1.195   0.000   0.000  -0.225   0.000
 -3.841   1.842   0.000   0.767  -0.000   0.000   0.137   0.000
  0.000   0.000   1.185   0.000   0.000   0.073   0.000   0.000
 -1.195   0.767   0.000   2.361   0.000   0.000   0.247  -0.000
  0.000  -0.000   0.000   0.000   1.185   0.000   0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247   0.000   0.000   0.030  -0.000
  0.000   0.000   0.000  -0.000   0.073   0.000  -0.000   0.005


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


    CHARGE:  cpu time    0.4599: real time    0.4610
    FORLOC:  cpu time    0.0664: real time    0.0665
    FORNL :  cpu time    0.0217: real time    0.0218
    STRESS:  cpu time    0.4784: real time    0.4828
    FORCOR:  cpu time    1.1698: real time    1.1768
    FORHAR:  cpu time    0.3164: real time    0.3173
    MIXING:  cpu time    0.0395: real time    0.0396
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.04742

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0065: real time    0.0066

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11713     0.11713     0.11713
  Ewald    -170.48250  -170.48250   887.20277    -0.00000    -0.00000    -0.00000
  Hartree    33.67626    33.67626   825.29256     0.00000    -0.00000    -0.00000
  E(xc)     -39.12858   -39.12858   -37.58631     0.00000     0.00000    -0.00000
  Local      14.36097    14.36097 -1800.38796    -0.00000     0.00000     0.00000
  n-local   -13.88860   -13.88860   -19.29880     0.00000     0.00000    -0.00000
  augment     0.58334     0.58334     0.53041     0.00000     0.00000     0.00000
  Kinetic   174.73791   174.73791   144.20467    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06713     0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02408    -0.02408     0.00735     0.00000     0.00000     0.00000
  in kB      -0.01015    -0.01015     0.00310     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3800.92
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223244804     0.000000000  0.000000000  0.236784758

  length of vectors
    30.000000000 30.000000000  4.223244804     0.033333333  0.033333333  0.236784758


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.404E-15 -.398E-13 -.140E+03   -.142E-20 -.142E-20 0.146E+03   -.197E-26 0.121E-26 -.670E+01   -.832E-14 0.606E-15 0.992E-04
   -.743E-16 0.101E-13 -.328E+02   -.126E-20 -.126E-20 0.388E+02   -.303E-27 -.227E-27 -.595E+01   -.256E-14 -.103E-16 0.173E-04
   -.390E-15 -.297E-14 0.148E+03   0.655E-20 0.655E-20 -.185E+03   0.000E+00 0.341E-27 0.373E+02   -.306E-14 -.708E-14 -.185E-03
 -----------------------------------------------------------------------------------------------
   -.607E-16 -.327E-13 -.247E+02   0.387E-20 0.387E-20 -.284E-13   -.227E-26 0.133E-26 0.247E+02   -.139E-13 -.648E-14 -.687E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.22124        -0.000000      0.000000     -0.001130
      0.00000     -0.00000      1.09358        -0.000000     -0.000000      0.003329
     -0.00000      0.00000      3.06172         0.000000     -0.000000     -0.002199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000176


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892282 eV

  energy  without entropy=      -20.03892282  energy(sigma->0) =      -20.03892282
  enthalpy is  TOTEN    =       -20.03655048 eV   P V=        0.00237235

 d Force = 0.1790350E-06[ 0.187E-06, 0.171E-06]  d Energy =-0.9865175E-10 0.179E-06
 d Force = 0.1194717E-01[ 0.119E-01, 0.119E-01]  d Ewald  =-0.3713776E-01 0.491E-01


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


    POTLOK:  cpu time    1.1008: real time    1.1089


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




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


    WAVPRE:  cpu time    0.3506: real time    0.3564
    FEWALD:  cpu time    0.0030: real time    0.0030
    GENKIN:  cpu time    0.0430: real time    0.0431
    ORTHCH:  cpu time    0.0300: real time    0.0300
     LOOP+:  cpu time   14.1219: real time   14.2183


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


    POTLOK:  cpu time    1.1010: real time    1.1099
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    0.8573: real time    0.8642
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4698: real time    0.4709
    MIXING:  cpu time    0.0400: real time    0.0401
    --------------------------------------------
      LOOP:  cpu time    2.4686: real time    2.4856

 eigenvalue-minimisations  :    60
 total energy-change (2. order) :-0.2234937E-05  (-0.4766051E-06)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949798 magnetization 

 Broyden mixing:
  rms(total) = 0.12088E-03    rms(broyden)= 0.12085E-03
  rms(prec ) = 0.12421E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713150
  Ewald energy   TEWEN  =       546.21831660
  -Hartree energ DENC   =      -892.62386876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57161362
  PAW double counting   =       903.69092545     -905.77166082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38226620
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150047 eV

  energy without entropy =      -19.99150047  energy(sigma->0) =      -19.99150047


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




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


    POTLOK:  cpu time    1.0998: real time    1.1073
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    1.2991: real time    1.3120
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4686: real time    0.4701
    MIXING:  cpu time    0.0410: real time    0.0411
    --------------------------------------------
      LOOP:  cpu time    2.9090: real time    2.9310

 eigenvalue-minimisations  :   100
 total energy-change (2. order) : 0.1933927E-07  (-0.1336118E-07)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949744 magnetization 

 Broyden mixing:
  rms(total) = 0.52393E-04    rms(broyden)= 0.52391E-04
  rms(prec ) = 0.54145E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2103
  1.2103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713150
  Ewald energy   TEWEN  =       546.21831660
  -Hartree energ DENC   =      -892.62526202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57168621
  PAW double counting   =       903.68052344     -905.76125921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38094511
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150045 eV

  energy without entropy =      -19.99150045  energy(sigma->0) =      -19.99150045


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




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


    POTLOK:  cpu time    1.0997: real time    1.1078
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    1.0328: real time    1.0396
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.1333: real time    2.1483

 eigenvalue-minimisations  :    74
 total energy-change (2. order) : 0.5279844E-08  (-0.2462430E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949744 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713150
  Ewald energy   TEWEN  =       546.21831660
  -Hartree energ DENC   =      -892.62544943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57169113
  PAW double counting   =       903.67616573     -905.75689572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38076840
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150045 eV

  energy without entropy =      -19.99150045  energy(sigma->0) =      -19.99150045


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




 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 -60.4092       2 -44.1501       3 -74.0622
 
 
 
 E-fermi :  -8.9027     XC(G=0):  -0.1509     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1767      2.00000
      2     -14.2985      2.00000
      3     -10.2440      2.00000
      4      -9.2138      2.00000
      5      -9.2138      2.00000
      6      -0.5832      0.00000
      7      -0.5832      0.00000
      8      -0.3718      0.00000
      9       0.0763      0.00000
     10       0.1477      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1482      2.00000
      2     -14.6777      2.00000
      3      -9.5994      2.00000
      4      -9.1376      2.00000
      5      -9.1376      2.00000
      6      -1.1811      0.00000
      7      -1.1811      0.00000
      8       0.1130      0.00000
      9       0.6015      0.00000
     10       0.6837      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1191      2.00000
      2     -14.9910      2.00000
      3      -9.0575      2.00000
      4      -9.0575      2.00000
      5      -8.9888      2.00000
      6      -1.6525      0.00000
      7      -1.6525      0.00000
      8       1.1332      0.00000
      9       1.7269      0.00000
     10       2.1656      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
 10.360  13.780  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.780  18.329  -0.000  -0.006   0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.454   0.000  -0.000   8.712  -0.000   0.000
 -0.005  -0.006   0.000  -4.485  -0.000  -0.000   8.758   0.000
  0.000   0.000  -0.000  -0.000  -4.454   0.000   0.000   8.712
  0.000   0.000   8.712  -0.000   0.000 -19.182   0.000  -0.000
  0.019   0.025  -0.000   8.758   0.000   0.000 -19.249  -0.000
 -0.000   0.000   0.000   0.000   8.712  -0.000  -0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.841   0.000  -1.195   0.000   0.000  -0.225   0.000
 -3.841   1.842   0.000   0.767   0.000   0.000   0.137   0.000
  0.000   0.000   1.185   0.000   0.000   0.073   0.000   0.000
 -1.195   0.767   0.000   2.361  -0.000   0.000   0.247  -0.000
  0.000   0.000   0.000  -0.000   1.185   0.000  -0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247  -0.000   0.000   0.030   0.000
  0.000   0.000   0.000  -0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time    0.4593: real time    0.4631
    FORLOC:  cpu time    0.0662: real time    0.0664
    FORNL :  cpu time    0.0216: real time    0.0217
    STRESS:  cpu time    0.4858: real time    0.4873
    FORCOR:  cpu time    1.1586: real time    1.1757
    FORHAR:  cpu time    0.3164: real time    0.3173
    MIXING:  cpu time    0.0369: real time    0.0370
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.04742

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0066: real time    0.0070

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11713     0.11713     0.11713
  Ewald    -170.47756  -170.47756   887.17341    -0.00000     0.00000     0.00000
  Hartree    33.67919    33.67919   825.26753     0.00000    -0.00000    -0.00000
  E(xc)     -39.12849   -39.12849   -37.58621    -0.00000     0.00000    -0.00000
  Local      14.35325    14.35325 -1800.33403    -0.00000    -0.00000    -0.00000
  n-local   -13.88850   -13.88850   -19.29860     0.00000    -0.00000     0.00000
  augment     0.58334     0.58334     0.53044    -0.00000     0.00000     0.00000
  Kinetic   174.73737   174.73738   144.20370    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06713     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02427    -0.02427     0.00624     0.00000     0.00000     0.00000
  in kB      -0.01023    -0.01023     0.00263     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3801.03
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223367292     0.000000000  0.000000000  0.236777891

  length of vectors
    30.000000000 30.000000000  4.223367292     0.033333333  0.033333333  0.236777891


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.803E-15 -.152E-12 -.140E+03   -.227E-20 -.227E-20 0.146E+03   -.605E-26 0.283E-26 -.670E+01   -.547E-14 -.206E-15 0.399E-03
   0.185E-15 0.598E-14 -.328E+02   -.184E-20 -.184E-20 0.388E+02   0.765E-28 0.278E-27 -.595E+01   -.223E-14 -.250E-15 0.415E-05
   0.340E-14 0.453E-13 0.148E+03   0.348E-20 0.348E-20 -.185E+03   0.252E-27 0.404E-27 0.373E+02   0.263E-14 -.821E-14 -.792E-04
 -----------------------------------------------------------------------------------------------
   0.278E-14 -.100E-12 -.247E+02   -.636E-21 -.636E-21 0.000E+00   -.572E-26 0.351E-26 0.247E+02   -.507E-14 -.866E-14 0.324E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.22136        -0.000000      0.000000     -0.000369
      0.00000     -0.00000      1.09359         0.000000     -0.000000      0.002589
     -0.00000      0.00000      3.06183         0.000000     -0.000000     -0.002220
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000192


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892293 eV

  energy  without entropy=      -20.03892293  energy(sigma->0) =      -20.03892293
  enthalpy is  TOTEN    =       -20.03655051 eV   P V=        0.00237242

 d Force =-0.9537605E-07[-0.927E-07,-0.981E-07]  d Energy = 0.3657141E-07-0.132E-06
 d Force =-0.6263134E-02[-0.626E-02,-0.626E-02]  d Ewald  = 0.1946796E-01-0.257E-01


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


    POTLOK:  cpu time    1.1025: real time    1.1107


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




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


    WAVPRE:  cpu time    0.3540: real time    0.3558
    FEWALD:  cpu time    0.0041: real time    0.0041
    GENKIN:  cpu time    0.0429: real time    0.0432
    ORTHCH:  cpu time    0.0285: real time    0.0286
     LOOP+:  cpu time   11.6126: real time   11.7011


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


    POTLOK:  cpu time    1.0992: real time    1.1127
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.9177: real time    0.9240
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4720: real time    0.4732
    MIXING:  cpu time    0.0404: real time    0.0404
    --------------------------------------------
      LOOP:  cpu time    2.5327: real time    2.5537

 eigenvalue-minimisations  :    66
 total energy-change (2. order) : 0.5081279E-06  (-0.1356117E-06)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949714 magnetization 

 Broyden mixing:
  rms(total) = 0.42618E-04    rms(broyden)= 0.42606E-04
  rms(prec ) = 0.43838E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713225
  Ewald energy   TEWEN  =       546.22027662
  -Hartree energ DENC   =      -892.62902566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57168993
  PAW double counting   =       903.67387009     -905.75459705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37915427
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149995 eV

  energy without entropy =      -19.99149995  energy(sigma->0) =      -19.99149995


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




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


    POTLOK:  cpu time    1.1034: real time    1.1119
    SETDIJ:  cpu time    0.0048: real time    0.0048
     EDDAV:  cpu time    1.0342: real time    1.0414
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4664: real time    0.4703
    MIXING:  cpu time    0.0406: real time    0.0407
    --------------------------------------------
      LOOP:  cpu time    2.6496: real time    2.6692

 eigenvalue-minimisations  :    74
 total energy-change (2. order) : 0.1031117E-07  (-0.2172411E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949716 magnetization 

 Broyden mixing:
  rms(total) = 0.19078E-04    rms(broyden)= 0.19077E-04
  rms(prec ) = 0.19689E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3192
  1.3192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713225
  Ewald energy   TEWEN  =       546.22027662
  -Hartree energ DENC   =      -892.62819964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57164393
  PAW double counting   =       903.66925000     -905.74996877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37994245
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149994 eV

  energy without entropy =      -19.99149994  energy(sigma->0) =      -19.99149994


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




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


    POTLOK:  cpu time    1.1065: real time    1.1136
    SETDIJ:  cpu time    0.0047: real time    0.0047
     EDDAV:  cpu time    1.0340: real time    1.0406
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    2.1453: real time    2.1589

 eigenvalue-minimisations  :    74
 total energy-change (2. order) : 0.3552600E-08  (-0.3610001E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713225
  Ewald energy   TEWEN  =       546.22027662
  -Hartree energ DENC   =      -892.62776227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57162091
  PAW double counting   =       903.66313961     -905.74385211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38036308
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149993 eV

  energy without entropy =      -19.99149993  energy(sigma->0) =      -19.99149993


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




 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 -60.4092       2 -44.1501       3 -74.0621
 
 
 
 E-fermi :  -8.9024     XC(G=0):  -0.1507     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1766      2.00000
      2     -14.2985      2.00000
      3     -10.2441      2.00000
      4      -9.2137      2.00000
      5      -9.2137      2.00000
      6      -0.5832      0.00000
      7      -0.5832      0.00000
      8      -0.3715      0.00000
      9       0.0768      0.00000
     10       0.1476      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1481      2.00000
      2     -14.6777      2.00000
      3      -9.5995      2.00000
      4      -9.1375      2.00000
      5      -9.1375      2.00000
      6      -1.1812      0.00000
      7      -1.1812      0.00000
      8       0.1134      0.00000
      9       0.6020      0.00000
     10       0.6836      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1190      2.00000
      2     -14.9910      2.00000
      3      -9.0574      2.00000
      4      -9.0574      2.00000
      5      -8.9887      2.00000
      6      -1.6526      0.00000
      7      -1.6526      0.00000
      8       1.1334      0.00000
      9       1.7273      0.00000
     10       2.1659      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
 10.360  13.780  -0.000  -0.005  -0.000   0.000   0.019   0.000
 13.780  18.329  -0.000  -0.006  -0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.454   0.000   0.000   8.712  -0.000  -0.000
 -0.005  -0.006   0.000  -4.485   0.000  -0.000   8.758  -0.000
 -0.000  -0.000   0.000   0.000  -4.454  -0.000  -0.000   8.712
  0.000   0.000   8.712  -0.000  -0.000 -19.182   0.000   0.000
  0.019   0.025  -0.000   8.758  -0.000   0.000 -19.249   0.000
  0.000  -0.000  -0.000  -0.000   8.712   0.000   0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.841   0.000  -1.195   0.000   0.000  -0.225   0.000
 -3.841   1.842   0.000   0.767   0.000   0.000   0.137   0.000
  0.000   0.000   1.185   0.000   0.000   0.073   0.000   0.000
 -1.195   0.767   0.000   2.361  -0.000  -0.000   0.247   0.000
  0.000   0.000   0.000  -0.000   1.185   0.000  -0.000   0.073
  0.000   0.000   0.073  -0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247  -0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time    0.4613: real time    0.4624
    FORLOC:  cpu time    0.0660: real time    0.0662
    FORNL :  cpu time    0.0217: real time    0.0218
    STRESS:  cpu time    0.4694: real time    0.4790
    FORCOR:  cpu time    1.1672: real time    1.1748
    FORHAR:  cpu time    0.3152: real time    0.3159
    MIXING:  cpu time    0.0381: real time    0.0389
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.04742

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0065: real time    0.0070

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11713     0.11713     0.11713
  Ewald    -170.47864  -170.47864   887.17754     0.00000     0.00000     0.00000
  Hartree    33.67762    33.67762   825.27232     0.00000    -0.00000    -0.00000
  E(xc)     -39.12841   -39.12841   -37.58614    -0.00000     0.00000    -0.00000
  Local      14.35607    14.35607 -1800.34424    -0.00000    -0.00000    -0.00000
  n-local   -13.88831   -13.88831   -19.29830     0.00000    -0.00000    -0.00000
  augment     0.58333     0.58333     0.53045     0.00000     0.00000    -0.00000
  Kinetic   174.73678   174.73678   144.20279     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06713     0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02442    -0.02442     0.00443    -0.00000     0.00000     0.00000
  in kB      -0.01030    -0.01030     0.00187    -0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3801.01
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223340378     0.000000000  0.000000000  0.236779400

  length of vectors
    30.000000000 30.000000000  4.223340378     0.033333333  0.033333333  0.236779400


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.793E-15 -.140E-12 -.140E+03   -.359E-20 -.359E-20 0.146E+03   -.404E-27 -.707E-27 -.670E+01   -.566E-14 0.100E-14 -.836E-04
   -.416E-16 -.237E-15 -.328E+02   -.158E-20 -.158E-20 0.388E+02   -.387E-28 -.284E-28 -.595E+01   -.218E-14 0.149E-15 0.511E-05
   0.103E-14 0.199E-12 0.148E+03   0.561E-21 0.561E-21 -.185E+03   -.202E-27 0.606E-27 0.373E+02   0.283E-14 -.742E-14 0.798E-05
 -----------------------------------------------------------------------------------------------
   0.192E-15 0.592E-13 -.247E+02   -.461E-20 -.461E-20 -.284E-13   -.644E-27 -.129E-27 0.247E+02   -.500E-14 -.627E-14 -.705E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.22133        -0.000000     -0.000000     -0.001326
      0.00000     -0.00000      1.09360         0.000000      0.000000      0.002419
     -0.00000      0.00000      3.06180         0.000000      0.000000     -0.001093
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000156


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892294 eV

  energy  without entropy=      -20.03892294  energy(sigma->0) =      -20.03892294
  enthalpy is  TOTEN    =       -20.03655054 eV   P V=        0.00237240

 d Force = 0.5955918E-07[ 0.487E-07, 0.704E-07]  d Energy = 0.2693523E-07 0.326E-07
 d Force = 0.3693767E-02[ 0.369E-02, 0.369E-02]  d Ewald  =-0.1960019E-02 0.565E-02


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


    POTLOK:  cpu time    1.1130: real time    1.1251


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000000  1 .order   -0.000000   -0.000000   -0.000000
  (g-gl).g = 0.112E-06      g.g   = 0.162E-06  gl.gl    = 0.822E-07
 g(Force)  = 0.114E-06   g(Stress)= 0.481E-07 ortho     =-0.157E-07
 gamma     =   1.36691
 trial     =   0.32643
 opt step  =   1.30574  (harmonic =   1.46816) maximal distance =0.00005594
 next E    =   -20.036551   (d E  =  -0.00000)


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


    WAVPRE:  cpu time    0.3554: real time    0.3574
    FEWALD:  cpu time    0.0027: real time    0.0027
    GENKIN:  cpu time    0.0436: real time    0.0437
    ORTHCH:  cpu time    0.0301: real time    0.0302
     LOOP+:  cpu time   11.4366: real time   11.5263


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


    POTLOK:  cpu time    1.1199: real time    1.1263
    SETDIJ:  cpu time    0.0035: real time    0.0036
     EDDAV:  cpu time    0.9161: real time    0.9286
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4651: real time    0.4723
    MIXING:  cpu time    0.0399: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time    2.5448: real time    2.5710

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.1566836E-05  (-0.1160962E-05)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949584 magnetization 

 Broyden mixing:
  rms(total) = 0.12881E-03    rms(broyden)= 0.12877E-03
  rms(prec ) = 0.13200E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713449
  Ewald energy   TEWEN  =       546.22615781
  -Hartree energ DENC   =      -892.63778825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57158594
  PAW double counting   =       903.65984554     -905.74055691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37618513
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149837 eV

  energy without entropy =      -19.99149837  energy(sigma->0) =      -19.99149837


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




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


    POTLOK:  cpu time    1.1344: real time    1.1437
    SETDIJ:  cpu time    0.0041: real time    0.0041
     EDDAV:  cpu time    1.0052: real time    1.0117
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4689: real time    0.4703
    MIXING:  cpu time    0.0411: real time    0.0412
    --------------------------------------------
      LOOP:  cpu time    2.6540: real time    2.6713

 eigenvalue-minimisations  :    72
 total energy-change (2. order) : 0.3571006E-07  (-0.1971709E-07)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949594 magnetization 

 Broyden mixing:
  rms(total) = 0.62958E-04    rms(broyden)= 0.62955E-04
  rms(prec ) = 0.64601E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2919
  1.2919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713449
  Ewald energy   TEWEN  =       546.22615781
  -Hartree energ DENC   =      -892.63561764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57146413
  PAW double counting   =       903.64239131     -905.72308342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37825315
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149833 eV

  energy without entropy =      -19.99149833  energy(sigma->0) =      -19.99149833


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




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


    POTLOK:  cpu time    1.1336: real time    1.1403
    SETDIJ:  cpu time    0.0040: real time    0.0040
     EDDAV:  cpu time    1.0344: real time    1.0452
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4660: real time    0.4713
    MIXING:  cpu time    0.0420: real time    0.0421
    --------------------------------------------
      LOOP:  cpu time    2.6802: real time    2.7030

 eigenvalue-minimisations  :    74
 total energy-change (2. order) : 0.1242847E-07  (-0.3408289E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949593 magnetization 

 Broyden mixing:
  rms(total) = 0.30671E-04    rms(broyden)= 0.30670E-04
  rms(prec ) = 0.31031E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3244
  0.9063  1.7425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713449
  Ewald energy   TEWEN  =       546.22615781
  -Hartree energ DENC   =      -892.63455551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57140862
  PAW double counting   =       903.62152072     -905.70219835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37927424
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149832 eV

  energy without entropy =      -19.99149832  energy(sigma->0) =      -19.99149832


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




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


    POTLOK:  cpu time    1.1246: real time    1.1354
    SETDIJ:  cpu time    0.0052: real time    0.0052
     EDDAV:  cpu time    1.0375: real time    1.0448
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    2.1673: real time    2.1855

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.5862830E-09  (-0.3641789E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949593 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713449
  Ewald energy   TEWEN  =       546.22615781
  -Hartree energ DENC   =      -892.63419974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57138955
  PAW double counting   =       903.60820132     -905.68887435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37961554
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149832 eV

  energy without entropy =      -19.99149832  energy(sigma->0) =      -19.99149832


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




 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 -60.4093       2 -44.1499       3 -74.0622
 
 
 
 E-fermi :  -8.9027     XC(G=0):  -0.1511     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1764      2.00000
      2     -14.2984      2.00000
      3     -10.2444      2.00000
      4      -9.2136      2.00000
      5      -9.2136      2.00000
      6      -0.5834      0.00000
      7      -0.5834      0.00000
      8      -0.3704      0.00000
      9       0.0763      0.00000
     10       0.1476      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1479      2.00000
      2     -14.6777      2.00000
      3      -9.5996      2.00000
      4      -9.1374      2.00000
      5      -9.1374      2.00000
      6      -1.1814      0.00000
      7      -1.1814      0.00000
      8       0.1144      0.00000
      9       0.6014      0.00000
     10       0.6834      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1188      2.00000
      2     -14.9911      2.00000
      3      -9.0572      2.00000
      4      -9.0572      2.00000
      5      -8.9887      2.00000
      6      -1.6529      0.00000
      7      -1.6529      0.00000
      8       1.1336      0.00000
      9       1.7285      0.00000
     10       2.1653      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
 10.360  13.780  -0.000  -0.005  -0.000   0.000   0.019   0.000
 13.780  18.329  -0.000  -0.006  -0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.454   0.000   0.000   8.712  -0.000  -0.000
 -0.005  -0.006   0.000  -4.485  -0.000  -0.000   8.758   0.000
 -0.000  -0.000   0.000  -0.000  -4.454  -0.000   0.000   8.712
  0.000   0.000   8.712  -0.000  -0.000 -19.182   0.000   0.000
  0.019   0.025  -0.000   8.758   0.000   0.000 -19.249  -0.000
  0.000   0.000  -0.000   0.000   8.712   0.000  -0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.586  -3.841   0.000  -1.195   0.000   0.000  -0.225   0.000
 -3.841   1.842   0.000   0.767   0.000   0.000   0.137   0.000
  0.000   0.000   1.184   0.000   0.000   0.073   0.000   0.000
 -1.195   0.767   0.000   2.361  -0.000   0.000   0.247   0.000
  0.000   0.000   0.000  -0.000   1.184   0.000  -0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247  -0.000   0.000   0.030  -0.000
  0.000   0.000   0.000   0.000   0.073   0.000  -0.000   0.005


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


    CHARGE:  cpu time    0.4640: real time    0.4681
    FORLOC:  cpu time    0.0644: real time    0.0646
    FORNL :  cpu time    0.0220: real time    0.0221
    STRESS:  cpu time    0.4880: real time    0.4893
    FORCOR:  cpu time    1.1616: real time    1.1747
    FORHAR:  cpu time    0.3086: real time    0.3158
    MIXING:  cpu time    0.0386: real time    0.0387
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.04742

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0065: real time    0.0072

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11713     0.11713     0.11713
  Ewald    -170.48190  -170.48190   887.18994    -0.00000    -0.00000    -0.00000
  Hartree    33.67361    33.67361   825.28718    -0.00000    -0.00000    -0.00000
  E(xc)     -39.12816   -39.12816   -37.58585     0.00000     0.00000    -0.00000
  Local      14.36407    14.36407 -1800.37488    -0.00000     0.00000    -0.00000
  n-local   -13.88780   -13.88780   -19.29761    -0.00000     0.00000    -0.00000
  augment     0.58334     0.58334     0.53054     0.00000    -0.00000    -0.00000
  Kinetic   174.73547   174.73547   144.20100     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06713     0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02424    -0.02424     0.00033    -0.00000    -0.00000     0.00000
  in kB      -0.01022    -0.01022     0.00014    -0.00000    -0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3800.93
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223259634     0.000000000  0.000000000  0.236783927

  length of vectors
    30.000000000 30.000000000  4.223259634     0.033333333  0.033333333  0.236783927


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.292E-14 -.132E-12 -.140E+03   0.288E-20 0.288E-20 0.146E+03   0.404E-27 -.984E-27 -.670E+01   -.714E-14 0.249E-14 0.997E-04
   0.406E-16 -.507E-13 -.328E+02   -.139E-21 -.139E-21 0.388E+02   -.316E-29 -.631E-29 -.595E+01   -.241E-14 0.380E-15 -.102E-04
   0.136E-14 -.112E-12 0.148E+03   0.692E-21 0.692E-21 -.185E+03   -.202E-27 -.505E-27 0.373E+02   -.254E-14 -.244E-14 0.219E-04
 -----------------------------------------------------------------------------------------------
   0.432E-14 -.294E-12 -.247E+02   0.343E-20 0.343E-20 0.000E+00   0.199E-27 -.150E-26 0.247E+02   -.121E-13 0.427E-15 0.111E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.22126         0.000000      0.000000     -0.004720
      0.00000     -0.00000      1.09362        -0.000000      0.000000      0.002109
     -0.00000      0.00000      3.06169        -0.000000     -0.000000      0.002611
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000198


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892291 eV

  energy  without entropy=      -20.03892291  energy(sigma->0) =      -20.03892291
  enthalpy is  TOTEN    =       -20.03655056 eV   P V=        0.00237236

 d Force = 0.4387613E-07[-0.584E-07, 0.146E-06]  d Energy = 0.2008977E-07 0.238E-07
 d Force = 0.1108046E-01[ 0.111E-01, 0.111E-01]  d Ewald  =-0.5881195E-02 0.170E-01


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


    POTLOK:  cpu time    1.1314: real time    1.1397


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




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


    WAVPRE:  cpu time    0.3573: real time    0.3592
    FEWALD:  cpu time    0.0008: real time    0.0008
    GENKIN:  cpu time    0.0430: real time    0.0431
    ORTHCH:  cpu time    0.0297: real time    0.0298
     LOOP+:  cpu time   14.1807: real time   14.3025


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


    POTLOK:  cpu time    1.1921: real time    1.2046
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    1.0638: real time    1.0732
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4686: real time    0.4708
    MIXING:  cpu time    0.0402: real time    0.0403
    --------------------------------------------
      LOOP:  cpu time    2.7652: real time    2.7894

 eigenvalue-minimisations  :    86
 total energy-change (2. order) : 0.3685356E-06  (-0.3911584E-07)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949607 magnetization 

 Broyden mixing:
  rms(total) = 0.26648E-04    rms(broyden)= 0.26643E-04
  rms(prec ) = 0.27129E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713507
  Ewald energy   TEWEN  =       546.22915206
  -Hartree energ DENC   =      -892.63773894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57141772
  PAW double counting   =       903.59958113     -905.68025577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37909736
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149795 eV

  energy without entropy =      -19.99149795  energy(sigma->0) =      -19.99149795


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




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


    POTLOK:  cpu time    1.1278: real time    1.1347
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    1.4407: real time    1.4604
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    2.5691: real time    2.5957

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.2478146E-08  (-0.3003739E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949607 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713507
  Ewald energy   TEWEN  =       546.22915206
  -Hartree energ DENC   =      -892.63750545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57140369
  PAW double counting   =       903.59846718     -905.67914187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37931676
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149795 eV

  energy without entropy =      -19.99149795  energy(sigma->0) =      -19.99149795


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




 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 -60.4093       2 -44.1499       3 -74.0622
 
 
 
 E-fermi :  -8.9026     XC(G=0):  -0.1507     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1763      2.00000
      2     -14.2983      2.00000
      3     -10.2444      2.00000
      4      -9.2136      2.00000
      5      -9.2136      2.00000
      6      -0.5833      0.00000
      7      -0.5833      0.00000
      8      -0.3701      0.00000
      9       0.0761      0.00000
     10       0.1488      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1478      2.00000
      2     -14.6777      2.00000
      3      -9.5996      2.00000
      4      -9.1374      2.00000
      5      -9.1374      2.00000
      6      -1.1814      0.00000
      7      -1.1814      0.00000
      8       0.1147      0.00000
      9       0.6013      0.00000
     10       0.6846      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1188      2.00000
      2     -14.9911      2.00000
      3      -9.0572      2.00000
      4      -9.0572      2.00000
      5      -8.9886      2.00000
      6      -1.6528      0.00000
      7      -1.6528      0.00000
      8       1.1337      0.00000
      9       1.7289      0.00000
     10       2.1654      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
 10.360  13.780  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.780  18.329  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.454   0.000  -0.000   8.712  -0.000   0.000
 -0.005  -0.006   0.000  -4.485  -0.000  -0.000   8.758   0.000
  0.000   0.000  -0.000  -0.000  -4.454   0.000   0.000   8.712
  0.000   0.000   8.712  -0.000   0.000 -19.182   0.000  -0.000
  0.019   0.025  -0.000   8.758   0.000   0.000 -19.249  -0.000
 -0.000  -0.000   0.000   0.000   8.712  -0.000  -0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.586  -3.841   0.000  -1.195   0.000   0.000  -0.225   0.000
 -3.841   1.842   0.000   0.767   0.000   0.000   0.137   0.000
  0.000   0.000   1.184   0.000   0.000   0.073   0.000   0.000
 -1.195   0.767   0.000   2.361   0.000  -0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.184   0.000  -0.000   0.073
  0.000   0.000   0.073  -0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247  -0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time    0.4603: real time    0.4620
    FORLOC:  cpu time    0.0663: real time    0.0665
    FORNL :  cpu time    0.0219: real time    0.0220
    STRESS:  cpu time    0.4779: real time    0.4821
    FORCOR:  cpu time    1.1627: real time    1.1770
    FORHAR:  cpu time    0.3147: real time    0.3155
    MIXING:  cpu time    0.0373: real time    0.0374
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.04742

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0066: real time    0.0071

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11714     0.11714     0.11714
  Ewald    -170.48275  -170.48275   887.19463     0.00000     0.00000     0.00000
  Hartree    33.67301    33.67301   825.29111    -0.00000    -0.00000    -0.00000
  E(xc)     -39.12818   -39.12818   -37.58585    -0.00000     0.00000    -0.00000
  Local      14.36546    14.36546 -1800.38355    -0.00000     0.00000    -0.00000
  n-local   -13.88776   -13.88776   -19.29755     0.00000    -0.00000    -0.00000
  augment     0.58334     0.58334     0.53054    -0.00000    -0.00000     0.00000
  Kinetic   174.73528   174.73528   144.20081    -0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06713     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02446    -0.02446     0.00014     0.00000     0.00000     0.00000
  in kB      -0.01031    -0.01031     0.00006     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3800.91
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223238633     0.000000000  0.000000000  0.236785104

  length of vectors
    30.000000000 30.000000000  4.223238633     0.033333333  0.033333333  0.236785104


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.327E-15 -.646E-13 -.140E+03   0.123E-20 0.123E-20 0.146E+03   0.157E-26 -.606E-27 -.670E+01   -.292E-14 0.195E-14 -.323E-04
   0.123E-15 0.527E-14 -.328E+02   0.309E-20 0.309E-20 0.388E+02   0.276E-28 0.631E-28 -.595E+01   -.174E-14 0.160E-15 -.491E-04
   0.197E-14 -.640E-13 0.148E+03   -.325E-20 -.325E-20 -.185E+03   -.111E-26 -.444E-26 0.373E+02   0.689E-14 -.726E-14 0.165E-03
 -----------------------------------------------------------------------------------------------
   0.242E-14 -.123E-12 -.247E+02   0.107E-20 0.107E-20 0.000E+00   0.482E-27 -.499E-26 0.247E+02   0.223E-14 -.515E-14 0.839E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.22123        -0.000000     -0.000000     -0.004239
      0.00000     -0.00000      1.09363         0.000000      0.000000      0.001851
     -0.00000      0.00000      3.06167         0.000000     -0.000000      0.002388
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000200


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892293 eV

  energy  without entropy=      -20.03892293  energy(sigma->0) =      -20.03892293
  enthalpy is  TOTEN    =       -20.03655059 eV   P V=        0.00237234

 d Force = 0.1845738E-07[ 0.170E-07, 0.199E-07]  d Energy = 0.2828043E-07-0.982E-08
 d Force = 0.1417407E-02[ 0.142E-02, 0.142E-02]  d Ewald  =-0.2994245E-02 0.441E-02


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


    POTLOK:  cpu time    1.1246: real time    1.1328


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000000  1 .order   -0.000000   -0.000000   -0.000000
  (g-gl).g = 0.349E-06      g.g   = 0.337E-06  gl.gl    = 0.162E-06
 g(Force)  = 0.324E-06   g(Stress)= 0.134E-07 ortho     =-0.197E-07
 gamma     =   2.15894
 trial     =   0.10206
 opt step  =   0.40823  (harmonic =   1.59281) maximal distance =0.00004606
 next E    =   -20.036551   (d E  =  -0.00000)


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


    WAVPRE:  cpu time    0.3514: real time    0.3569
    FEWALD:  cpu time    0.0028: real time    0.0028
    GENKIN:  cpu time    0.0428: real time    0.0431
    ORTHCH:  cpu time    0.0302: real time    0.0304
     LOOP+:  cpu time    9.4523: real time    9.5393


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


    POTLOK:  cpu time    1.1237: real time    1.1313
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.9207: real time    0.9264
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4687: real time    0.4698
    MIXING:  cpu time    0.0404: real time    0.0405
    --------------------------------------------
      LOOP:  cpu time    2.5571: real time    2.5717

 eigenvalue-minimisations  :    66
 total energy-change (2. order) : 0.1130775E-05  (-0.3472056E-06)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949619 magnetization 

 Broyden mixing:
  rms(total) = 0.77723E-04    rms(broyden)= 0.77701E-04
  rms(prec ) = 0.79068E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713682
  Ewald energy   TEWEN  =       546.23813525
  -Hartree energ DENC   =      -892.64762909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57145925
  PAW double counting   =       903.59759187     -905.67826618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37823288
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149682 eV

  energy without entropy =      -19.99149682  energy(sigma->0) =      -19.99149682


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




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


    POTLOK:  cpu time    1.1134: real time    1.1288
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    1.4491: real time    1.4562
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.5658: real time    2.5884

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.8015718E-08  (-0.5478041E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949619 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11713682
  Ewald energy   TEWEN  =       546.23813525
  -Hartree energ DENC   =      -892.64699124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57141964
  PAW double counting   =       903.59756267     -905.67823892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37882917
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149681 eV

  energy without entropy =      -19.99149681  energy(sigma->0) =      -19.99149681


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




 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 -60.4091       2 -44.1496       3 -74.0621
 
 
 
 E-fermi :  -8.9026     XC(G=0):  -0.1506     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1763      2.00000
      2     -14.2980      2.00000
      3     -10.2445      2.00000
      4      -9.2136      2.00000
      5      -9.2136      2.00000
      6      -0.5832      0.00000
      7      -0.5832      0.00000
      8      -0.3700      0.00000
      9       0.0760      0.00000
     10       0.1492      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1478      2.00000
      2     -14.6775      2.00000
      3      -9.5996      2.00000
      4      -9.1374      2.00000
      5      -9.1374      2.00000
      6      -1.1813      0.00000
      7      -1.1813      0.00000
      8       0.1148      0.00000
      9       0.6012      0.00000
     10       0.6850      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1188      2.00000
      2     -14.9909      2.00000
      3      -9.0572      2.00000
      4      -9.0572      2.00000
      5      -8.9885      2.00000
      6      -1.6528      0.00000
      7      -1.6528      0.00000
      8       1.1337      0.00000
      9       1.7290      0.00000
     10       2.1654      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
 10.360  13.780  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.780  18.329  -0.000  -0.006  -0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.454   0.000   0.000   8.712  -0.000  -0.000
 -0.005  -0.006   0.000  -4.485  -0.000  -0.000   8.758   0.000
  0.000  -0.000   0.000  -0.000  -4.454  -0.000   0.000   8.712
  0.000   0.000   8.712  -0.000  -0.000 -19.182   0.000   0.000
  0.019   0.025  -0.000   8.758   0.000   0.000 -19.249  -0.000
 -0.000  -0.000  -0.000   0.000   8.712   0.000  -0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.586  -3.841  -0.000  -1.195   0.000   0.000  -0.225  -0.000
 -3.841   1.842   0.000   0.767  -0.000   0.000   0.137   0.000
 -0.000   0.000   1.184   0.000   0.000   0.073   0.000   0.000
 -1.195   0.767   0.000   2.361   0.000  -0.000   0.247   0.000
  0.000  -0.000   0.000   0.000   1.184   0.000  -0.000   0.073
  0.000   0.000   0.073  -0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247  -0.000   0.000   0.030   0.000
 -0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time    0.4603: real time    0.4619
    FORLOC:  cpu time    0.0654: real time    0.0682
    FORNL :  cpu time    0.0218: real time    0.0219
    STRESS:  cpu time    0.4842: real time    0.4857
    FORCOR:  cpu time    1.2861: real time    1.2965
    FORHAR:  cpu time    0.3104: real time    0.3187
    MIXING:  cpu time    0.0384: real time    0.0385
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.04743

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0066: real time    0.0069

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11714     0.11714     0.11714
  Ewald    -170.48529  -170.48529   887.20870     0.00000     0.00000     0.00000
  Hartree    33.67137    33.67137   825.30327     0.00000    -0.00000    -0.00000
  E(xc)     -39.12819   -39.12819   -37.58584    -0.00000     0.00000    -0.00000
  Local      14.36964    14.36964 -1800.40999     0.00000    -0.00000     0.00000
  n-local   -13.88768   -13.88768   -19.29743     0.00000    -0.00000     0.00000
  augment     0.58335     0.58335     0.53053    -0.00000     0.00000     0.00000
  Kinetic   174.73501   174.73501   144.20046    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06713    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02466    -0.02466    -0.00029     0.00000    -0.00000     0.00000
  in kB      -0.01039    -0.01039    -0.00012     0.00000    -0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3800.86
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223175632     0.000000000  0.000000000  0.236788637

  length of vectors
    30.000000000 30.000000000  4.223175632     0.033333333  0.033333333  0.236788637


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.126E-14 -.243E-13 -.140E+03   0.140E-19 0.140E-19 0.146E+03   0.505E-28 0.000E+00 -.670E+01   -.494E-14 0.138E-14 -.699E-04
   -.190E-16 -.385E-14 -.328E+02   0.376E-21 0.376E-21 0.388E+02   -.789E-29 0.174E-28 -.595E+01   -.221E-14 0.229E-15 -.162E-03
   0.130E-14 0.141E-12 0.148E+03   -.115E-19 -.115E-19 -.185E+03   0.101E-26 0.909E-27 0.373E+02   0.378E-14 -.102E-13 0.575E-03
 -----------------------------------------------------------------------------------------------
   0.254E-14 0.112E-12 -.247E+02   0.287E-20 0.287E-20 0.000E+00   0.105E-26 0.926E-27 0.247E+02   -.337E-14 -.856E-14 0.343E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.22116         0.000000     -0.000000     -0.002971
      0.00000     -0.00000      1.09365         0.000000     -0.000000      0.001093
     -0.00000      0.00000      3.06160        -0.000000      0.000000      0.001878
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000250


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892296 eV

  energy  without entropy=      -20.03892296  energy(sigma->0) =      -20.03892296
  enthalpy is  TOTEN    =       -20.03655065 eV   P V=        0.00237231

 d Force = 0.3744133E-07[ 0.238E-07, 0.511E-07]  d Energy = 0.6333696E-07-0.259E-07
 d Force = 0.4252014E-02[ 0.425E-02, 0.425E-02]  d Ewald  =-0.8983194E-02 0.132E-01


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


    POTLOK:  cpu time    1.1233: real time    1.1315


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




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


    WAVPRE:  cpu time    0.3517: real time    0.3555
    FEWALD:  cpu time    0.0043: real time    0.0043
    GENKIN:  cpu time    0.0430: real time    0.0431
    ORTHCH:  cpu time    0.0300: real time    0.0301
     LOOP+:  cpu time    9.3674: real time    9.4419


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


    POTLOK:  cpu time    1.1181: real time    1.1271
    SETDIJ:  cpu time    0.0042: real time    0.0042
     EDDAV:  cpu time    0.9204: real time    0.9269
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4664: real time    0.4709
    MIXING:  cpu time    0.0400: real time    0.0401
    --------------------------------------------
      LOOP:  cpu time    2.5494: real time    2.5695

 eigenvalue-minimisations  :    66
 total energy-change (2. order) : 0.2338572E-05  (-0.1379566E-05)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949635 magnetization 

 Broyden mixing:
  rms(total) = 0.15986E-03    rms(broyden)= 0.15981E-03
  rms(prec ) = 0.16261E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714031
  Ewald energy   TEWEN  =       546.25610367
  -Hartree energ DENC   =      -892.66712331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57152283
  PAW double counting   =       903.59838337     -905.67905826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37677123
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149448 eV

  energy without entropy =      -19.99149448  energy(sigma->0) =      -19.99149448


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




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


    POTLOK:  cpu time    1.1108: real time    1.1224
    SETDIJ:  cpu time    0.0043: real time    0.0043
     EDDAV:  cpu time    1.1534: real time    1.1602
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4669: real time    0.4709
    MIXING:  cpu time    0.0414: real time    0.0415
    --------------------------------------------
      LOOP:  cpu time    2.7770: real time    2.7996

 eigenvalue-minimisations  :    82
 total energy-change (2. order) : 0.2019226E-07  (-0.2132695E-07)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949624 magnetization 

 Broyden mixing:
  rms(total) = 0.86003E-04    rms(broyden)= 0.86001E-04
  rms(prec ) = 0.87641E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5830
  1.5830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714031
  Ewald energy   TEWEN  =       546.25610367
  -Hartree energ DENC   =      -892.66582873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57144194
  PAW double counting   =       903.59880626     -905.67948497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37798108
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149446 eV

  energy without entropy =      -19.99149446  energy(sigma->0) =      -19.99149446


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




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


    POTLOK:  cpu time    1.1143: real time    1.1208
    SETDIJ:  cpu time    0.0046: real time    0.0046
     EDDAV:  cpu time    1.0603: real time    1.0771
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.1793: real time    2.2026

 eigenvalue-minimisations  :    86
 total energy-change (2. order) : 0.7077801E-08  (-0.3017153E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949624 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714031
  Ewald energy   TEWEN  =       546.25610367
  -Hartree energ DENC   =      -892.66495429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57138800
  PAW double counting   =       903.60052718     -905.68120393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37880353
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149446 eV

  energy without entropy =      -19.99149446  energy(sigma->0) =      -19.99149446


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




 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 -60.4093       2 -44.1490       3 -74.0621
 
 
 
 E-fermi :  -8.9027     XC(G=0):  -0.1506     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1765      2.00000
      2     -14.2975      2.00000
      3     -10.2447      2.00000
      4      -9.2137      2.00000
      5      -9.2137      2.00000
      6      -0.5831      0.00000
      7      -0.5831      0.00000
      8      -0.3699      0.00000
      9       0.0757      0.00000
     10       0.1495      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1480      2.00000
      2     -14.6771      2.00000
      3      -9.5996      2.00000
      4      -9.1374      2.00000
      5      -9.1374      2.00000
      6      -1.1813      0.00000
      7      -1.1813      0.00000
      8       0.1149      0.00000
      9       0.6010      0.00000
     10       0.6853      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1189      2.00000
      2     -14.9907      2.00000
      3      -9.0572      2.00000
      4      -9.0572      2.00000
      5      -8.9884      2.00000
      6      -1.6529      0.00000
      7      -1.6529      0.00000
      8       1.1338      0.00000
      9       1.7293      0.00000
     10       2.1654      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
 10.360  13.780  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.780  18.329  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.454   0.000  -0.000   8.712  -0.000   0.000
 -0.005  -0.006   0.000  -4.485  -0.000  -0.000   8.758   0.000
  0.000   0.000  -0.000  -0.000  -4.454   0.000   0.000   8.712
  0.000   0.000   8.712  -0.000   0.000 -19.182   0.000  -0.000
  0.019   0.025  -0.000   8.758   0.000   0.000 -19.249  -0.000
 -0.000  -0.000   0.000   0.000   8.712  -0.000  -0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.586  -3.841   0.000  -1.195  -0.000  -0.000  -0.225   0.000
 -3.841   1.842   0.000   0.767  -0.000   0.000   0.137  -0.000
  0.000   0.000   1.184  -0.000   0.000   0.073   0.000   0.000
 -1.195   0.767  -0.000   2.361   0.000   0.000   0.247   0.000
 -0.000  -0.000   0.000   0.000   1.184   0.000   0.000   0.073
 -0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247   0.000   0.000   0.030  -0.000
  0.000  -0.000   0.000   0.000   0.073   0.000  -0.000   0.005


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


    CHARGE:  cpu time    0.4607: real time    0.4618
    FORLOC:  cpu time    0.0668: real time    0.0670
    FORNL :  cpu time    0.0222: real time    0.0223
    STRESS:  cpu time    0.4678: real time    0.4761
    FORCOR:  cpu time    1.1716: real time    1.1783
    FORHAR:  cpu time    0.3158: real time    0.3166
    MIXING:  cpu time    0.0379: real time    0.0380
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.04743

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0067: real time    0.0073

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11714     0.11714     0.11714
  Ewald    -170.49038  -170.49038   887.23685    -0.00000    -0.00000    -0.00000
  Hartree    33.66827    33.66827   825.32820     0.00000    -0.00000    -0.00000
  E(xc)     -39.12815   -39.12815   -37.58572     0.00000     0.00000    -0.00000
  Local      14.37796    14.37796 -1800.46344     0.00000    -0.00000     0.00000
  n-local   -13.88750   -13.88750   -19.29728     0.00000     0.00000    -0.00000
  augment     0.58335     0.58335     0.53052     0.00000    -0.00000     0.00000
  Kinetic   174.73497   174.73497   144.20029    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06713     0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02435    -0.02435    -0.00056     0.00000     0.00000     0.00000
  in kB      -0.01026    -0.01026    -0.00024     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3800.74
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223049629     0.000000000  0.000000000  0.236795702

  length of vectors
    30.000000000 30.000000000  4.223049629     0.033333333  0.033333333  0.236795702


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.158E-14 -.746E-13 -.140E+03   0.589E-20 0.589E-20 0.146E+03   -.101E-26 0.162E-26 -.670E+01   -.611E-14 0.133E-14 -.285E-03
   0.173E-15 -.206E-13 -.328E+02   -.387E-21 -.387E-21 0.388E+02   0.103E-28 0.316E-28 -.595E+01   -.232E-14 0.160E-15 0.387E-04
   0.221E-14 -.289E-13 0.148E+03   -.589E-20 -.589E-20 -.185E+03   0.242E-26 -.353E-26 0.373E+02   0.170E-14 -.572E-14 -.326E-03
 -----------------------------------------------------------------------------------------------
   0.805E-15 -.124E-12 -.247E+02   -.384E-21 -.384E-21 0.000E+00   0.142E-26 -.189E-26 0.247E+02   -.673E-14 -.424E-14 -.572E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.22101         0.000000      0.000000     -0.000524
      0.00000     -0.00000      1.09368        -0.000000      0.000000     -0.000585
     -0.00000      0.00000      3.06146        -0.000000     -0.000000      0.001109
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000159


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892293 eV

  energy  without entropy=      -20.03892293  energy(sigma->0) =      -20.03892293
  enthalpy is  TOTEN    =       -20.03655069 eV   P V=        0.00237224

 d Force =-0.1753912E-07[-0.827E-07, 0.476E-07]  d Energy = 0.4150798E-07-0.590E-07
 d Force = 0.8503158E-02[ 0.850E-02, 0.850E-02]  d Ewald  =-0.1796842E-01 0.265E-01


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


    POTLOK:  cpu time    1.1187: real time    1.1300


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




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


    WAVPRE:  cpu time    0.3539: real time    0.3556
    FEWALD:  cpu time    0.0043: real time    0.0043
    GENKIN:  cpu time    0.0431: real time    0.0432
    ORTHCH:  cpu time    0.0305: real time    0.0305
     LOOP+:  cpu time   11.6240: real time   11.7212


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


    POTLOK:  cpu time    1.1187: real time    1.1263
    SETDIJ:  cpu time    0.0042: real time    0.0042
     EDDAV:  cpu time    1.0356: real time    1.0452
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4666: real time    0.4707
    MIXING:  cpu time    0.0404: real time    0.0405
    --------------------------------------------
      LOOP:  cpu time    2.6658: real time    2.6872

 eigenvalue-minimisations  :    74
 total energy-change (2. order) : 0.1175672E-06  (-0.9533714E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949659 magnetization 

 Broyden mixing:
  rms(total) = 0.18591E-04    rms(broyden)= 0.18590E-04
  rms(prec ) = 0.19149E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.66703699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57142034
  PAW double counting   =       903.59814695     -905.67882542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37964494
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149435 eV

  energy without entropy =      -19.99149435  energy(sigma->0) =      -19.99149435


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




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


    POTLOK:  cpu time    1.1208: real time    1.1282
    SETDIJ:  cpu time    0.0045: real time    0.0045
     EDDAV:  cpu time    1.0071: real time    1.0136
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.1325: real time    2.1464

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4991080E-08  (-0.7825296E-10)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949659 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.66737892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57143896
  PAW double counting   =       903.60224716     -905.68293237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37931489
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149435 eV

  energy without entropy =      -19.99149435  energy(sigma->0) =      -19.99149435


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




 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 -60.4092       2 -44.1490       3 -74.0622
 
 
 
 E-fermi :  -8.9025     XC(G=0):  -0.1502     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1766      2.00000
      2     -14.2975      2.00000
      3     -10.2447      2.00000
      4      -9.2137      2.00000
      5      -9.2137      2.00000
      6      -0.5830      0.00000
      7      -0.5830      0.00000
      8      -0.3701      0.00000
      9       0.0761      0.00000
     10       0.1499      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1481      2.00000
      2     -14.6771      2.00000
      3      -9.5996      2.00000
      4      -9.1375      2.00000
      5      -9.1375      2.00000
      6      -1.1812      0.00000
      7      -1.1812      0.00000
      8       0.1147      0.00000
      9       0.6013      0.00000
     10       0.6858      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1190      2.00000
      2     -14.9907      2.00000
      3      -9.0573      2.00000
      4      -9.0573      2.00000
      5      -8.9884      2.00000
      6      -1.6528      0.00000
      7      -1.6528      0.00000
      8       1.1337      0.00000
      9       1.7291      0.00000
     10       2.1658      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
 10.360  13.780  -0.000  -0.005  -0.000   0.000   0.019   0.000
 13.780  18.329  -0.000  -0.006  -0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.454   0.000  -0.000   8.712  -0.000   0.000
 -0.005  -0.006   0.000  -4.485  -0.000  -0.000   8.758   0.000
 -0.000  -0.000  -0.000  -0.000  -4.454   0.000   0.000   8.712
  0.000   0.000   8.712  -0.000   0.000 -19.182   0.000  -0.000
  0.019   0.025  -0.000   8.758   0.000   0.000 -19.249  -0.000
  0.000   0.000   0.000   0.000   8.712  -0.000  -0.000 -19.182
 total augmentation occupancy for first ion, spin component:           1
  8.586  -3.841   0.000  -1.195   0.000   0.000  -0.225   0.000
 -3.841   1.842  -0.000   0.767   0.000   0.000   0.137   0.000
  0.000  -0.000   1.184   0.000   0.000   0.073  -0.000   0.000
 -1.195   0.767   0.000   2.361  -0.000  -0.000   0.247   0.000
  0.000   0.000   0.000  -0.000   1.184   0.000   0.000   0.073
  0.000   0.000   0.073  -0.000   0.000   0.005   0.000   0.000
 -0.225   0.137  -0.000   0.247   0.000   0.000   0.030  -0.000
  0.000   0.000   0.000   0.000   0.073   0.000  -0.000   0.005


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


    CHARGE:  cpu time    0.4599: real time    0.4617
    FORLOC:  cpu time    0.0673: real time    0.0674
    FORNL :  cpu time    0.0222: real time    0.0223
    STRESS:  cpu time    0.4579: real time    0.4720
    FORCOR:  cpu time    1.1650: real time    1.1791
    FORHAR:  cpu time    0.3158: real time    0.3167
    MIXING:  cpu time    0.0384: real time    0.0385
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.04743

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0066: real time    0.0066

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11714     0.11714     0.11714
  Ewald    -170.49074  -170.49074   887.24047     0.00000     0.00000     0.00000
  Hartree    33.66870    33.66870   825.33058    -0.00000    -0.00000    -0.00000
  E(xc)     -39.12820   -39.12820   -37.58576     0.00000     0.00000    -0.00000
  Local      14.37780    14.37780 -1800.46854    -0.00000    -0.00000     0.00000
  n-local   -13.88767   -13.88767   -19.29752     0.00000     0.00000     0.00000
  augment     0.58337     0.58337     0.53051     0.00000     0.00000    -0.00000
  Kinetic   174.73553   174.73553   144.20107    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06713     0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02410    -0.02410     0.00083     0.00000     0.00000     0.00000
  in kB      -0.01016    -0.01016     0.00035     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3800.74
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.223040622     0.000000000  0.000000000  0.236796207

  length of vectors
    30.000000000 30.000000000  4.223040622     0.033333333  0.033333333  0.236796207


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.822E-15 -.201E-13 -.140E+03   -.906E-20 -.906E-20 0.146E+03   -.404E-27 0.212E-26 -.670E+01   -.701E-14 0.132E-14 0.648E-04
   -.285E-16 -.108E-13 -.328E+02   -.883E-21 -.883E-21 0.388E+02   0.252E-28 0.101E-27 -.595E+01   -.261E-14 0.149E-15 0.699E-05
   0.117E-14 0.248E-12 0.148E+03   0.109E-19 0.109E-19 -.185E+03   -.303E-27 0.101E-27 0.373E+02   0.246E-14 -.753E-14 -.146E-03
 -----------------------------------------------------------------------------------------------
   0.318E-15 0.217E-12 -.247E+02   0.997E-21 0.997E-21 0.000E+00   -.682E-27 0.232E-26 0.247E+02   -.716E-14 -.606E-14 -.745E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.22100         0.000000     -0.000000      0.000142
      0.00000     -0.00000      1.09368         0.000000     -0.000000     -0.000436
     -0.00000      0.00000      3.06146        -0.000000      0.000000      0.000294
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000178


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892294 eV

  energy  without entropy=      -20.03892294  energy(sigma->0) =      -20.03892294
  enthalpy is  TOTEN    =       -20.03655071 eV   P V=        0.00237223

 d Force = 0.4474113E-08[ 0.229E-08, 0.666E-08]  d Energy = 0.1765130E-07-0.132E-07
 d Force =-0.1001068E-02[-0.100E-02,-0.100E-02]  d Ewald  =-0.2893340E-02 0.189E-02


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


    POTLOK:  cpu time    1.1302: real time    1.1421


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000000  1 .order   -0.000000   -0.000000   -0.000000
  (g-gl).g =-0.137E-07      g.g   = 0.455E-07  gl.gl    = 0.337E-06
 g(Force)  = 0.178E-07   g(Stress)= 0.277E-07 ortho     = 0.802E-08
 gamma     =  -0.04062
 trial     =   0.28576
 opt step  =   0.50294  (harmonic =   0.50294) maximal distance =0.00000698
 next E    =   -20.036551   (d E  =  -0.00000)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    8.4654: real time    8.5444
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   234785. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      15251. kBytes
   fftplans  :      65593. kBytes
   grid      :     118070. kBytes
   one-center:          3. kBytes
   wavefun   :       5868. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      216.608
                            User time (sec):      204.109
                          System time (sec):       12.499
                         Elapsed time (sec):      218.926
  
                   Maximum memory used (kb):      408708.
                   Average memory used (kb):           0.
  
                          Minor page faults:       283067
                          Major page faults:            0
                 Voluntary context switches:         2262
