 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  13:04:18
 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
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 1.09   3 1.16
   2  0.000  0.000  0.257-   1 1.09
   3  0.000  0.000  0.727-   1 1.16
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    16.0000000000
 C/A-ratio  =     0.2653401488
  
  Lattice vectors:
  
 A1 = (  16.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  16.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2454423810)


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

 
 

Automatic generation of k-mesh.
 generate k-points for:    1    1    4
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     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  0.058887      2.000000
  0.000000  0.000000  0.117773      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 = 900000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10389
   dimension x,y,z NGX =   150 NGY =  150 NGZ =   40
   dimension x,y,z NGXF=   300 NGYF=  300 NGZF=   80
   support grid    NGXF=   300 NGYF=  300 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  15.59, 15.59, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  31.17, 31.17, 31.33 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.  36.90 36.90  9.79*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 = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.585E-26a.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 = 0.0000     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.               =     362.28      2444.77
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.343047  0.648265  1.601152  0.117681
  Thomas-Fermi vector in A             =   1.248909
 
 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



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


 Static calculation
 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 :     1086.83
      direct lattice vectors                 reciprocal lattice vectors
    16.000000000  0.000000000  0.000000000     0.062500000  0.000000000  0.000000000
     0.000000000 16.000000000  0.000000000     0.000000000  0.062500000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    16.000000000 16.000000000  4.245442381     0.062500000  0.062500000  0.235546713


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.05888668       0.500
   0.00000000  0.00000000  0.11777336       0.250
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   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  0.00000000
   0.00000000  0.00000000  0.25656306
   0.00000000  0.00000000  0.72687504
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  0.00000000  1.08922369
   0.00000000  0.00000000  3.08590608
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   55867
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:   55868
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   55860

 maximum and minimum number of plane-waves per node :      7100     6849

 maximum number of plane-waves:     55868
 maximum index in each direction: 
   IXMAX=   36   IYMAX=   36   IZMAX=    9
   IXMIN=  -36   IYMIN=  -36   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    89514. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4430. kBytes
   fftplans  :      19040. kBytes
   grid      :      34336. kBytes
   one-center:          3. kBytes
   wavefun   :       1705. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 73   NGY = 73   NGZ = 19
  (NGX  =300   NGY  =300   NGZ  = 80)
  gives a total of 101251 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          658 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.172
 Maximum number of real-space cells 2x 2x 6
 Maximum number of reciprocal cells 4x 4x 1

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.3255: real time    0.3335
    SETDIJ:  cpu time    0.0109: real time    0.0110
     EDDAV:  cpu time    0.2258: real time    0.2296
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.5626: real time    0.5745

 eigenvalue-minimisations  :    60
 total energy-change (2. order) : 0.8287229E+02  (-0.2400181E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -641.91932823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695925
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -61.67291471
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        82.87228510 eV

  energy without entropy =       82.87228510  energy(sigma->0) =       82.87228510


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




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


     EDDAV:  cpu time    0.2936: real time    0.2945
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2937: real time    0.2946

 eigenvalue-minimisations  :   100
 total energy-change (2. order) :-0.8547232E+02  (-0.7121669E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -641.91932823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695925
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.14523229
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.60003248 eV

  energy without entropy =       -2.60003248  energy(sigma->0) =       -2.60003248


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




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


     EDDAV:  cpu time    0.2543: real time    0.2555
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2544: real time    0.2556

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.1899772E+02  (-0.1898677E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -641.91932823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695925
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.14295235
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.59775254 eV

  energy without entropy =      -21.59775254  energy(sigma->0) =      -21.59775254


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




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


     EDDAV:  cpu time    0.3155: real time    0.3165
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3156: real time    0.3166

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.4054069E+00  (-0.4053738E+00)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -641.91932823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695925
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.54835928
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00315947 eV

  energy without entropy =      -22.00315947  energy(sigma->0) =      -22.00315947


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




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


     EDDAV:  cpu time    0.2876: real time    0.2885
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1304: real time    0.1309
    MIXING:  cpu time    0.0123: real time    0.0124
    --------------------------------------------
      LOOP:  cpu time    0.4305: real time    0.4320

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.5805502E-03  (-0.5805259E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3540323 magnetization 

 Broyden mixing:
  rms(total) = 0.84959E+00    rms(broyden)= 0.84958E+00
  rms(prec ) = 0.94316E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -641.91932823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695925
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.54893983
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00374002 eV

  energy without entropy =      -22.00374002  energy(sigma->0) =      -22.00374002


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




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


    POTLOK:  cpu time    0.3130: real time    0.3141
    SETDIJ:  cpu time    0.0062: real time    0.0063
     EDDAV:  cpu time    0.2698: real time    0.2705
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1315: real time    0.1318
    MIXING:  cpu time    0.0114: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time    0.7320: real time    0.7342

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.1622052E+01  (-0.5112293E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3018999 magnetization 

 Broyden mixing:
  rms(total) = 0.46816E+00    rms(broyden)= 0.46815E+00
  rms(prec ) = 0.50408E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2538
  1.2538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -660.73009164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70099158
  PAW double counting   =       504.79828425     -506.77618440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.96152393
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.38168766 eV

  energy without entropy =      -20.38168766  energy(sigma->0) =      -20.38168766


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




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


    POTLOK:  cpu time    0.3155: real time    0.3165
    SETDIJ:  cpu time    0.0070: real time    0.0070
     EDDAV:  cpu time    0.2779: real time    0.2786
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1293: real time    0.1296
    MIXING:  cpu time    0.0112: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time    0.7409: real time    0.7430

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.3163338E+00  (-0.1531488E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3083003 magnetization 

 Broyden mixing:
  rms(total) = 0.23847E+00    rms(broyden)= 0.23846E+00
  rms(prec ) = 0.25600E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3830
  0.7628  2.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -668.79381369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.15465982
  PAW double counting   =       685.50080163     -687.55861319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -138.95522494
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06535389 eV

  energy without entropy =      -20.06535389  energy(sigma->0) =      -20.06535389


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




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


    POTLOK:  cpu time    0.3179: real time    0.3191
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.2714: real time    0.2720
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1295: real time    0.1298
    MIXING:  cpu time    0.0112: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time    0.7354: real time    0.7376

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.6966727E-01  (-0.4018134E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2936846 magnetization 

 Broyden mixing:
  rms(total) = 0.85911E-01    rms(broyden)= 0.85911E-01
  rms(prec ) = 0.91453E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4987
  2.1391  1.6579  0.6991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -674.89039447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51083587
  PAW double counting   =       842.23778689     -844.34219060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.09856079
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99568663 eV

  energy without entropy =      -19.99568663  energy(sigma->0) =      -19.99568663


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




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


    POTLOK:  cpu time    0.3195: real time    0.3207
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.2488: real time    0.2494
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1290: real time    0.1293
    MIXING:  cpu time    0.0133: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time    0.7160: real time    0.7181

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.7033240E-02  (-0.2714950E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952568 magnetization 

 Broyden mixing:
  rms(total) = 0.15252E-01    rms(broyden)= 0.15252E-01
  rms(prec ) = 0.20499E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4107
  2.3291  1.5980  1.0036  0.7122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -675.13754534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51484675
  PAW double counting   =       900.63152257     -902.71483131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.86948253
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98865339 eV

  energy without entropy =      -19.98865339  energy(sigma->0) =      -19.98865339


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




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


    POTLOK:  cpu time    0.3214: real time    0.3227
    SETDIJ:  cpu time    0.0047: real time    0.0047
     EDDAV:  cpu time    0.2417: real time    0.2422
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1289: real time    0.1292
    MIXING:  cpu time    0.0112: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time    0.7081: real time    0.7103

 eigenvalue-minimisations  :    74
 total energy-change (2. order) : 0.4730360E-03  (-0.1231165E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2954583 magnetization 

 Broyden mixing:
  rms(total) = 0.78550E-02    rms(broyden)= 0.78550E-02
  rms(prec ) = 0.12931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5061
  2.2616  2.0393  1.6526  0.7076  0.8691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -675.76392224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53885247
  PAW double counting   =       909.30654097     -911.38993465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.26655338
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98818035 eV

  energy without entropy =      -19.98818035  energy(sigma->0) =      -19.98818035


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




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


    POTLOK:  cpu time    0.3228: real time    0.3282
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2185: real time    0.2190
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.1297: real time    0.1301
    MIXING:  cpu time    0.0128: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time    0.6858: real time    0.6922

 eigenvalue-minimisations  :    66
 total energy-change (2. order) :-0.4056814E-03  (-0.7504027E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952792 magnetization 

 Broyden mixing:
  rms(total) = 0.37750E-02    rms(broyden)= 0.37749E-02
  rms(prec ) = 0.73992E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5847
  2.8802  2.3857  0.7072  0.9826  1.3946  1.1580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -676.59686566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56173747
  PAW double counting   =       907.26327900     -909.34620283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.45737050
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98858603 eV

  energy without entropy =      -19.98858603  energy(sigma->0) =      -19.98858603


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




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


    POTLOK:  cpu time    0.3252: real time    0.3263
    SETDIJ:  cpu time    0.0049: real time    0.0049
     EDDAV:  cpu time    0.2428: real time    0.2434
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1288: real time    0.1291
    MIXING:  cpu time    0.0118: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time    0.7137: real time    0.7157

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.3344767E-03  (-0.1708272E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953001 magnetization 

 Broyden mixing:
  rms(total) = 0.22990E-02    rms(broyden)= 0.22990E-02
  rms(prec ) = 0.48057E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7940
  3.6418  2.3794  2.3794  1.4933  0.7076  1.0311  0.9252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -676.99226361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56742609
  PAW double counting   =       906.36657716     -908.44745055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.07004607
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98892051 eV

  energy without entropy =      -19.98892051  energy(sigma->0) =      -19.98892051


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




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


    POTLOK:  cpu time    0.3186: real time    0.3198
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.2357: real time    0.2365
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1291: real time    0.1294
    MIXING:  cpu time    0.0116: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time    0.7005: real time    0.7028

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.5099805E-03  (-0.2860796E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951547 magnetization 

 Broyden mixing:
  rms(total) = 0.13762E-02    rms(broyden)= 0.13762E-02
  rms(prec ) = 0.23715E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8179
  4.3758  2.5574  2.0697  1.5660  0.7078  0.8966  1.1850  1.1850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -677.56769803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57811217
  PAW double counting   =       905.07708133     -907.15822615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.50553628
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98943049 eV

  energy without entropy =      -19.98943049  energy(sigma->0) =      -19.98943049


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




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


    POTLOK:  cpu time    0.3199: real time    0.3209
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.2431: real time    0.2437
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1291: real time    0.1296
    MIXING:  cpu time    0.0119: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time    0.7066: real time    0.7087

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.6193306E-03  (-0.3579114E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951723 magnetization 

 Broyden mixing:
  rms(total) = 0.95038E-03    rms(broyden)= 0.95038E-03
  rms(prec ) = 0.16109E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0893
  6.0000  2.9990  2.3741  2.2534  1.4851  0.7078  0.9168  1.0335  1.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -677.65961553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57723081
  PAW double counting   =       904.51616509     -906.59729851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.41336816
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99004982 eV

  energy without entropy =      -19.99004982  energy(sigma->0) =      -19.99004982


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




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


    POTLOK:  cpu time    0.3138: real time    0.3150
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    0.2396: real time    0.2401
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1290: real time    0.1293
    MIXING:  cpu time    0.0120: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time    0.7000: real time    0.7021

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.7363921E-03  (-0.7692385E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951557 magnetization 

 Broyden mixing:
  rms(total) = 0.49276E-03    rms(broyden)= 0.49276E-03
  rms(prec ) = 0.82013E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1559
  6.6812  3.2500  2.5441  1.9652  1.9652  1.4748  0.7077  1.0882  0.9412  0.9412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -677.75428681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57682388
  PAW double counting   =       905.43681295     -907.51809402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.31887869
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99078621 eV

  energy without entropy =      -19.99078621  energy(sigma->0) =      -19.99078621


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




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


    POTLOK:  cpu time    0.3120: real time    0.3130
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.2723: real time    0.2733
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1297: real time    0.1300
    MIXING:  cpu time    0.0146: real time    0.0146
    --------------------------------------------
      LOOP:  cpu time    0.7322: real time    0.7345

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.3432054E-03  (-0.3508367E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951333 magnetization 

 Broyden mixing:
  rms(total) = 0.46488E-03    rms(broyden)= 0.46488E-03
  rms(prec ) = 0.57829E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3899
  7.9409  4.7296  2.8090  2.4267  2.1523  1.4489  0.7077  0.9235  1.0831  1.0831
  0.9844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -677.75009407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57540952
  PAW double counting   =       905.53494855     -907.61599698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.32223292
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99112942 eV

  energy without entropy =      -19.99112942  energy(sigma->0) =      -19.99112942


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




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


    POTLOK:  cpu time    0.3091: real time    0.3104
    SETDIJ:  cpu time    0.0045: real time    0.0045
     EDDAV:  cpu time    0.2711: real time    0.2718
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1302: real time    0.1305
    MIXING:  cpu time    0.0134: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time    0.7284: real time    0.7307

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.1165147E-03  (-0.7555805E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951484 magnetization 

 Broyden mixing:
  rms(total) = 0.14689E-03    rms(broyden)= 0.14689E-03
  rms(prec ) = 0.19703E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3847
  8.1613  4.7837  2.6552  2.6552  2.2951  1.8264  0.7077  1.3168  1.3168  0.9202
  0.9891  0.9891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -677.75752956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57511590
  PAW double counting   =       905.24288506     -907.32393540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.31461841
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99124593 eV

  energy without entropy =      -19.99124593  energy(sigma->0) =      -19.99124593


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




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


    POTLOK:  cpu time    0.3166: real time    0.3177
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2561: real time    0.2567
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1312: real time    0.1317
    MIXING:  cpu time    0.0143: real time    0.0143
    --------------------------------------------
      LOOP:  cpu time    0.7199: real time    0.7221

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4211759E-04  (-0.8779337E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951437 magnetization 

 Broyden mixing:
  rms(total) = 0.10181E-03    rms(broyden)= 0.10181E-03
  rms(prec ) = 0.11706E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5261
  9.2477  5.6666  3.6261  2.6313  2.4234  2.1788  1.4419  0.7077  1.0768  1.0768
  0.9457  0.9457  0.8703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -677.76230066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57516336
  PAW double counting   =       905.22103807     -907.30215329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.30987201
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128805 eV

  energy without entropy =      -19.99128805  energy(sigma->0) =      -19.99128805


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




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


    POTLOK:  cpu time    0.3153: real time    0.3164
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.2439: real time    0.2446
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1297: real time    0.1300
    MIXING:  cpu time    0.0161: real time    0.0161
    --------------------------------------------
      LOOP:  cpu time    0.7105: real time    0.7126

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.8262987E-05  (-0.2826315E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951438 magnetization 

 Broyden mixing:
  rms(total) = 0.57789E-04    rms(broyden)= 0.57789E-04
  rms(prec ) = 0.63428E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5751
  9.5461  5.8539  3.9787  2.8844  2.3658  2.0947  2.0947  1.4235  0.7077  1.1677
  0.9169  0.9883  0.9883  1.0406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -677.76595606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57529867
  PAW double counting   =       905.23266218     -907.31379171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.30634587
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129631 eV

  energy without entropy =      -19.99129631  energy(sigma->0) =      -19.99129631


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




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


    POTLOK:  cpu time    0.3163: real time    0.3174
    SETDIJ:  cpu time    0.0044: real time    0.0044
     EDDAV:  cpu time    0.2654: real time    0.2662
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1293: real time    0.1296
    MIXING:  cpu time    0.0146: real time    0.0146
    --------------------------------------------
      LOOP:  cpu time    0.7301: real time    0.7324

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.2912128E-05  (-0.4252506E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951426 magnetization 

 Broyden mixing:
  rms(total) = 0.11229E-04    rms(broyden)= 0.11229E-04
  rms(prec ) = 0.14774E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5263
  9.6884  5.9147  4.0935  2.8886  2.4918  2.4918  2.1671  1.4394  0.7077  1.0965
  1.0965  0.9146  0.9626  0.9705  0.9705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -677.76635108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57530022
  PAW double counting   =       905.25059367     -907.33170154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.30597697
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129922 eV

  energy without entropy =      -19.99129922  energy(sigma->0) =      -19.99129922


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




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


    POTLOK:  cpu time    0.3120: real time    0.3130
    SETDIJ:  cpu time    0.0060: real time    0.0060
     EDDAV:  cpu time    0.2778: real time    0.2785
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1302: real time    0.1305
    MIXING:  cpu time    0.0146: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time    0.7407: real time    0.7428

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.5144809E-06  (-0.6375052E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951433 magnetization 

 Broyden mixing:
  rms(total) = 0.16618E-04    rms(broyden)= 0.16618E-04
  rms(prec ) = 0.18065E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6008
  9.6956  6.1172  4.5490  3.4593  2.7088  2.3914  2.3914  2.1000  1.4343  0.7077
  1.1551  1.0628  0.9153  0.9777  0.9777  0.9701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -677.76582678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57527395
  PAW double counting   =       905.25391687     -907.33501118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.30648908
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129974 eV

  energy without entropy =      -19.99129974  energy(sigma->0) =      -19.99129974


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




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


    POTLOK:  cpu time    0.3119: real time    0.3131
    SETDIJ:  cpu time    0.0073: real time    0.0073
     EDDAV:  cpu time    0.2335: real time    0.2340
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1301: real time    0.1304
    MIXING:  cpu time    0.0151: real time    0.0152
    --------------------------------------------
      LOOP:  cpu time    0.6980: real time    0.7002

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4402981E-06  (-0.5463665E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951432 magnetization 

 Broyden mixing:
  rms(total) = 0.27085E-05    rms(broyden)= 0.27083E-05
  rms(prec ) = 0.34130E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4985
  9.7268  6.1252  4.5719  3.4752  2.6938  2.3117  2.3117  2.1301  1.4298  0.7077
  1.1907  1.0684  1.0006  1.0006  0.9217  0.9043  0.9043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -677.76617381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528771
  PAW double counting   =       905.24943649     -907.33053706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.30614998
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99130018 eV

  energy without entropy =      -19.99130018  energy(sigma->0) =      -19.99130018


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




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


    POTLOK:  cpu time    0.3144: real time    0.3155
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    0.2668: real time    0.2677
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1307: real time    0.1310
    MIXING:  cpu time    0.0150: real time    0.0153
    --------------------------------------------
      LOOP:  cpu time    0.7333: real time    0.7359

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.5974948E-07  (-0.2387424E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951433 magnetization 

 Broyden mixing:
  rms(total) = 0.16071E-05    rms(broyden)= 0.16070E-05
  rms(prec ) = 0.21996E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5807
  9.7439  6.2156  5.1078  3.8837  2.9969  2.5059  2.3696  2.3696  2.0899  1.4320
  0.7077  1.1813  1.0635  1.0199  0.9697  0.9697  0.9129  0.9129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -677.76606080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528233
  PAW double counting   =       905.24906717     -907.33016716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.30625826
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99130024 eV

  energy without entropy =      -19.99130024  energy(sigma->0) =      -19.99130024


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




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


    POTLOK:  cpu time    0.3201: real time    0.3213
    SETDIJ:  cpu time    0.0051: real time    0.0051
     EDDAV:  cpu time    0.2041: real time    0.2046
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1300: real time    0.1304
    MIXING:  cpu time    0.0156: real time    0.0157
    --------------------------------------------
      LOOP:  cpu time    0.6751: real time    0.6772

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1011056E-06  (-0.6733636E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951433 magnetization 

 Broyden mixing:
  rms(total) = 0.81477E-06    rms(broyden)= 0.81477E-06
  rms(prec ) = 0.92390E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5366
  9.7592  6.2605  5.3267  4.0178  3.1064  2.5006  2.3979  2.3979  2.0747  1.4313
  0.7077  1.1937  1.0911  0.9167  0.9777  0.9674  0.9674  1.0507  1.0507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -677.76608028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528354
  PAW double counting   =       905.24837137     -907.32947264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.30623880
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99130034 eV

  energy without entropy =      -19.99130034  energy(sigma->0) =      -19.99130034


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




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


    POTLOK:  cpu time    0.3225: real time    0.3236
    SETDIJ:  cpu time    0.0048: real time    0.0048
     EDDAV:  cpu time    0.2766: real time    0.2775
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6041: real time    0.6061

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.7052563E-08  ( 0.9423573E-12)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951433 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.40964925
  Ewald energy   TEWEN  =       329.98887909
  -Hartree energ DENC   =      -677.76608782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528400
  PAW double counting   =       905.24867621     -907.32977765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.30623156
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99130035 eV

  energy without entropy =      -19.99130035  energy(sigma->0) =      -19.99130035


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




 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 -60.3005       2 -44.1056       3 -73.9472
 
 
 
 E-fermi :  -8.8441     XC(G=0):  -0.5115     alpha+bet : -0.1976


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0602      2.00000
      2     -14.2495      2.00000
      3     -10.0895      2.00000
      4      -9.0959      2.00000
      5      -9.0959      2.00000
      6      -0.4857      0.00000
      7      -0.4857      0.00000
      8      -0.2829      0.00000
      9       0.4452      0.00000
     10       0.4452      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.0332      2.00000
      2     -14.6027      2.00000
      3      -9.4807      2.00000
      4      -9.0230      2.00000
      5      -9.0230      2.00000
      6      -1.0685      0.00000
      7      -1.0685      0.00000
      8       0.1993      0.00000
      9       0.9636      0.00000
     10       1.0056      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.0057      2.00000
      2     -14.8983      2.00000
      3      -8.9463      2.00000
      4      -8.9463      2.00000
      5      -8.8998      2.00000
      6      -1.5277      0.00000
      7      -1.5277      0.00000
      8       1.2277      0.00000
      9       1.7894      0.00000
     10       2.3445      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
 10.354  13.772  -0.000  -0.004   0.000   0.000   0.018  -0.000
 13.772  18.318  -0.000  -0.006  -0.000   0.000   0.024  -0.000
 -0.000  -0.000  -4.448  -0.000  -0.000   8.700   0.000   0.000
 -0.004  -0.006  -0.000  -4.479  -0.000   0.000   8.747   0.000
  0.000  -0.000  -0.000  -0.000  -4.448   0.000   0.000   8.700
  0.000   0.000   8.700   0.000   0.000 -19.158  -0.000  -0.000
  0.018   0.024   0.000   8.747   0.000  -0.000 -19.226  -0.000
 -0.000  -0.000   0.000   0.000   8.700  -0.000  -0.000 -19.158
 total augmentation occupancy for first ion, spin component:           1
  8.617  -3.857   0.000  -1.183  -0.000   0.000  -0.224   0.000
 -3.857   1.849   0.000   0.759   0.000   0.000   0.136  -0.000
  0.000   0.000   1.187   0.000   0.000   0.073   0.000   0.000
 -1.183   0.759   0.000   2.366  -0.000   0.000   0.248  -0.000
 -0.000   0.000   0.000  -0.000   1.187   0.000   0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.224   0.136   0.000   0.248   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    0.1296: real time    0.1300
    FORLOC:  cpu time    0.0200: real time    0.0201
    FORNL :  cpu time    0.0056: real time    0.0058
    STRESS:  cpu time    0.1179: real time    0.1186
    FORCOR:  cpu time    0.3302: real time    0.3310
    FORHAR:  cpu time    0.0929: real time    0.0932
    MIXING:  cpu time    0.0173: real time    0.0173
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.04707

 E6    (eV) :    -0.0337
 E8    (eV) :    -0.0134
 % E8        : 28.38
    FORVDW:  cpu time    0.0136: real time    0.0154

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.40965     0.40965     0.40965
  Ewald    -169.59115  -169.59115   669.17109    -0.00000     0.00000     0.00000
  Hartree    34.28219    34.28219   609.20170    -0.00000    -0.00000    -0.00000
  E(xc)     -39.13296   -39.13296   -37.60281    -0.00000    -0.00000     0.00000
  Local      12.55062    12.55062 -1366.44071    -0.00000     0.00000    -0.00000
  n-local   -13.92026   -13.92026   -19.33309    -0.00000     0.00000    -0.00000
  augment     0.58138     0.58138     0.52833     0.00000    -0.00000     0.00000
  Kinetic   174.79610   174.79610   144.25802     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00014    -0.00014    -0.06697    -0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02457    -0.02457     0.12520     0.00000     0.00000    -0.00000
  in kB      -0.03623    -0.03623     0.18456     0.00000     0.00000    -0.00000
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     1086.83
      direct lattice vectors                 reciprocal lattice vectors
    16.000000000  0.000000000  0.000000000     0.062500000  0.000000000  0.000000000
     0.000000000 16.000000000  0.000000000     0.000000000  0.062500000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    16.000000000 16.000000000  4.245442381     0.062500000  0.062500000  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.156E-14 -.136E-12 -.140E+03   -.116E-17 -.119E-17 0.146E+03   0.103E-24 0.000E+00 -.661E+01   0.311E-13 0.193E-13 0.522E-05
   -.148E-15 -.119E-12 -.339E+02   0.274E-19 -.930E-19 0.401E+02   0.000E+00 0.000E+00 -.607E+01   0.663E-14 0.418E-14 -.167E-05
   -.260E-14 0.193E-12 0.149E+03   0.103E-17 0.135E-17 -.186E+03   -.827E-24 0.000E+00 0.375E+02   0.442E-13 0.401E-13 0.600E-05
 -----------------------------------------------------------------------------------------------
   -.430E-14 -.618E-13 -.248E+02   -.102E-18 0.648E-19 0.000E+00   -.724E-24 0.000E+00 0.248E+02   0.820E-13 0.636E-13 0.955E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.164962
      0.00000      0.00000      1.08922        -0.000000      0.000000      0.174951
      0.00000      0.00000      3.08591        -0.000000     -0.000000     -0.009989
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000194


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03837317 eV

  energy  without entropy=      -20.03837317  energy(sigma->0) =      -20.03837317
  enthalpy is  TOTEN    =       -20.03769482 eV   P V=        0.00067835



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


    POTLOK:  cpu time    0.3239: real time    0.3247


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


     LOOP+:  cpu time   17.1251: real time   17.2018
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    89514. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4430. kBytes
   fftplans  :      19040. kBytes
   grid      :      34336. kBytes
   one-center:          3. kBytes
   wavefun   :       1705. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       18.588
                            User time (sec):       17.063
                          System time (sec):        1.525
                         Elapsed time (sec):       18.703
  
                   Maximum memory used (kb):      154868.
                   Average memory used (kb):           0.
  
                          Minor page faults:       199285
                          Major page faults:            0
                 Voluntary context switches:         4012
