 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       =    14.0000000000
 C/A-ratio  =     0.3032458844
  
  Lattice vectors:
  
 A1 = (  14.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  14.0000000000,   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:    2    2    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      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.500000  0.000000  0.250000      4.000000
  0.500000  0.500000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      2.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.035714  0.000000  0.000000      2.000000
  0.035714  0.035714  0.000000      1.000000
  0.000000  0.000000  0.058887      2.000000
  0.035714  0.000000  0.058887      4.000000
  0.035714  0.035714  0.058887      2.000000
  0.000000  0.000000  0.117773      1.000000
  0.035714  0.000000  0.117773      2.000000
  0.035714  0.035714  0.117773      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   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 = 784000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11792
   dimension x,y,z NGX =   140 NGY =  140 NGZ =   40
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=   80
   support grid    NGXF=   280 NGYF=  280 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 16.62, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.25, 33.25, 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.  32.29 32.29  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=  -0.448E-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.               =     277.37      1871.78
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.374986  0.708621  1.913177  0.140615
  Thomas-Fermi vector in A             =   1.305754
 
 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 :      832.11
      direct lattice vectors                 reciprocal lattice vectors
    14.000000000  0.000000000  0.000000000     0.071428571  0.000000000  0.000000000
     0.000000000 14.000000000  0.000000000     0.000000000  0.071428571  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    14.000000000 14.000000000  4.245442381     0.071428571  0.071428571  0.235546713


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.062
   0.03571429  0.00000000  0.00000000       0.125
   0.03571429  0.03571429  0.00000000       0.062
   0.00000000  0.00000000  0.05888668       0.125
   0.03571429  0.00000000  0.05888668       0.250
   0.03571429  0.03571429  0.05888668       0.125
   0.00000000  0.00000000  0.11777336       0.062
   0.03571429  0.00000000  0.11777336       0.125
   0.03571429  0.03571429  0.11777336       0.062
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.062
   0.50000000  0.00000000  0.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.062
   0.00000000  0.00000000  0.25000000       0.125
   0.50000000  0.00000000  0.25000000       0.250
   0.50000000  0.50000000  0.25000000       0.125
   0.00000000  0.00000000  0.50000000       0.062
   0.50000000  0.00000000  0.50000000       0.125
   0.50000000  0.50000000  0.50000000       0.062
 
 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:   42779
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   42748
 k-point  3 :   0.5000 0.5000 0.0000  plane waves:   42788
 k-point  4 :   0.0000 0.0000 0.2500  plane waves:   42756
 k-point  5 :   0.5000 0.0000 0.2500  plane waves:   42742
 k-point  6 :   0.5000 0.5000 0.2500  plane waves:   42708
 k-point  7 :   0.0000 0.0000 0.5000  plane waves:   42780
 k-point  8 :   0.5000 0.0000 0.5000  plane waves:   42840
 k-point  9 :   0.5000 0.5000 0.5000  plane waves:   42808

 maximum and minimum number of plane-waves per node :      5444     5168

 maximum number of plane-waves:     42840
 maximum index in each direction: 
   IXMAX=   32   IYMAX=   32   IZMAX=    9
   IXMIN=  -32   IYMIN=  -32   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    90484. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9515. kBytes
   fftplans  :      16743. kBytes
   grid      :      30360. kBytes
   one-center:          3. kBytes
   wavefun   :       3863. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 65   NGY = 65   NGZ = 19
  (NGX  =280   NGY  =280   NGZ  = 80)
  gives a total of  80275 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          999 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.188
 Maximum number of real-space cells 2x 2x 5
 Maximum number of reciprocal cells 4x 4x 2

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.2739: real time    0.2812
    SETDIJ:  cpu time    0.0006: real time    0.0008
     EDDAV:  cpu time    0.4220: real time    0.4266
       DOS:  cpu time    0.0003: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6969: real time    0.7090

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.8253606E+02  (-0.2640453E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -597.36865301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695608
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -61.39373520
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        82.53606298 eV

  energy without entropy =       82.53606298  energy(sigma->0) =       82.53606298


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




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


     EDDAV:  cpu time    0.5834: real time    0.5851
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5835: real time    0.5852

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.8407573E+02  (-0.7135381E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -597.36865301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695608
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.46946763
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.53966945 eV

  energy without entropy =       -1.53966945  energy(sigma->0) =       -1.53966945


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




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


     EDDAV:  cpu time    0.4856: real time    0.4873
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4857: real time    0.4874

 eigenvalue-minimisations  :   268
 total energy-change (2. order) :-0.1955520E+02  (-0.1953847E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -597.36865301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695608
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -165.02466850
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.09487032 eV

  energy without entropy =      -21.09487032  energy(sigma->0) =      -21.09487032


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




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


     EDDAV:  cpu time    0.6236: real time    0.6256
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6237: real time    0.6257

 eigenvalue-minimisations  :   310
 total energy-change (2. order) :-0.9066937E+00  (-0.9065750E+00)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -597.36865301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695608
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -165.93136222
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00156404 eV

  energy without entropy =      -22.00156404  energy(sigma->0) =      -22.00156404


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




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


     EDDAV:  cpu time    0.5246: real time    0.5264
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1218: real time    0.1222
    MIXING:  cpu time    0.0107: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time    0.6574: real time    0.6601

 eigenvalue-minimisations  :   266
 total energy-change (2. order) :-0.2169550E-02  (-0.2169519E-02)
 number of electron      10.0000002 magnetization 
 augmentation part        0.3540367 magnetization 

 Broyden mixing:
  rms(total) = 0.84962E+00    rms(broyden)= 0.84960E+00
  rms(prec ) = 0.97003E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -597.36865301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695608
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -165.93353177
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00373359 eV

  energy without entropy =      -22.00373359  energy(sigma->0) =      -22.00373359


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




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


    POTLOK:  cpu time    0.2575: real time    0.2586
    SETDIJ:  cpu time    0.0013: real time    0.0014
     EDDAV:  cpu time    0.5224: real time    0.5240
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1190: real time    0.1193
    MIXING:  cpu time    0.0105: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time    0.9110: real time    0.9140

 eigenvalue-minimisations  :   266
 total energy-change (2. order) : 0.1621907E+01  (-0.5123489E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3018825 magnetization 

 Broyden mixing:
  rms(total) = 0.46762E+00    rms(broyden)= 0.46762E+00
  rms(prec ) = 0.51403E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2539
  1.2539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -616.15528682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70087136
  PAW double counting   =       504.80657902     -506.78448598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.37026658
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.38182621 eV

  energy without entropy =      -20.38182621  energy(sigma->0) =      -20.38182621


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




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


    POTLOK:  cpu time    0.2566: real time    0.2576
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.5222: real time    0.5238
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1189: real time    0.1192
    MIXING:  cpu time    0.0108: real time    0.0108
    --------------------------------------------
      LOOP:  cpu time    0.9103: real time    0.9132

 eigenvalue-minimisations  :   270
 total energy-change (2. order) : 0.3159657E+00  (-0.1518041E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3083242 magnetization 

 Broyden mixing:
  rms(total) = 0.23881E+00    rms(broyden)= 0.23881E+00
  rms(prec ) = 0.26146E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3832
  0.7625  2.0038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -624.15847950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.15208300
  PAW double counting   =       684.48713421     -686.54463074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -138.42273024
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06586049 eV

  energy without entropy =      -20.06586049  energy(sigma->0) =      -20.06586049


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




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


    POTLOK:  cpu time    0.2585: real time    0.2595
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.5590: real time    0.5607
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1267: real time    0.1270
    MIXING:  cpu time    0.0123: real time    0.0124
    --------------------------------------------
      LOOP:  cpu time    0.9577: real time    0.9608

 eigenvalue-minimisations  :   282
 total energy-change (2. order) : 0.6995471E-01  (-0.3956596E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2937963 magnetization 

 Broyden mixing:
  rms(total) = 0.86665E-01    rms(broyden)= 0.86664E-01
  rms(prec ) = 0.93769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5015
  2.1487  1.6574  0.6983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -630.22224700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.50721291
  PAW double counting   =       840.39198137     -842.49607513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.59754072
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99590578 eV

  energy without entropy =      -19.99590578  energy(sigma->0) =      -19.99590578


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




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


    POTLOK:  cpu time    0.2603: real time    0.2614
    SETDIJ:  cpu time    0.0091: real time    0.0091
     EDDAV:  cpu time    0.4667: real time    0.4680
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1192: real time    0.1197
    MIXING:  cpu time    0.0109: real time    0.0109
    --------------------------------------------
      LOOP:  cpu time    0.8663: real time    0.8693

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.7099963E-02  (-0.2647551E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952743 magnetization 

 Broyden mixing:
  rms(total) = 0.14896E-01    rms(broyden)= 0.14896E-01
  rms(prec ) = 0.21594E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4167
  2.3393  1.5932  0.7099  1.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -630.51644308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51478879
  PAW double counting   =       900.87874500     -902.96215924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.32450008
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98880581 eV

  energy without entropy =      -19.98880581  energy(sigma->0) =      -19.98880581


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




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


    POTLOK:  cpu time    0.2583: real time    0.2594
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.4373: real time    0.4385
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1188: real time    0.1191
    MIXING:  cpu time    0.0108: real time    0.0109
    --------------------------------------------
      LOOP:  cpu time    0.8285: real time    0.8312

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.5317326E-03  (-0.1180724E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2954493 magnetization 

 Broyden mixing:
  rms(total) = 0.77912E-02    rms(broyden)= 0.77911E-02
  rms(prec ) = 0.14061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5088
  2.2440  2.0850  1.6341  0.7054  0.8756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -631.15580738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53966614
  PAW double counting   =       909.66507052     -911.74857549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.70939067
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98827408 eV

  energy without entropy =      -19.98827408  energy(sigma->0) =      -19.98827408


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




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


    POTLOK:  cpu time    0.2603: real time    0.2614
    SETDIJ:  cpu time    0.0045: real time    0.0045
     EDDAV:  cpu time    0.4157: real time    0.4169
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1187: real time    0.1191
    MIXING:  cpu time    0.0106: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time    0.8099: real time    0.8126

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.2930048E-03  (-0.7579264E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952805 magnetization 

 Broyden mixing:
  rms(total) = 0.37220E-02    rms(broyden)= 0.37220E-02
  rms(prec ) = 0.80872E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5892
  2.8856  2.3847  0.7053  0.9874  1.1903  1.3819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -631.99103247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56253816
  PAW double counting   =       907.26564706     -909.34842761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.89805502
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98856709 eV

  energy without entropy =      -19.98856709  energy(sigma->0) =      -19.98856709


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




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


    POTLOK:  cpu time    0.2627: real time    0.2638
    SETDIJ:  cpu time    0.0041: real time    0.0041
     EDDAV:  cpu time    0.4577: real time    0.4590
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1187: real time    0.1190
    MIXING:  cpu time    0.0111: real time    0.0111
    --------------------------------------------
      LOOP:  cpu time    0.8544: real time    0.8571

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2439996E-03  (-0.2031434E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952977 magnetization 

 Broyden mixing:
  rms(total) = 0.23902E-02    rms(broyden)= 0.23902E-02
  rms(prec ) = 0.53053E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8027
  3.7058  2.3751  2.3751  1.4937  0.7055  1.0261  0.9376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -632.37993578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56821229
  PAW double counting   =       906.39686857     -908.47759804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.51712092
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98881109 eV

  energy without entropy =      -19.98881109  energy(sigma->0) =      -19.98881109


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




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


    POTLOK:  cpu time    0.2553: real time    0.2564
    SETDIJ:  cpu time    0.0046: real time    0.0046
     EDDAV:  cpu time    0.4254: real time    0.4267
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1189: real time    0.1193
    MIXING:  cpu time    0.0110: real time    0.0110
    --------------------------------------------
      LOOP:  cpu time    0.8153: real time    0.8180

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.5874471E-03  (-0.2764102E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951464 magnetization 

 Broyden mixing:
  rms(total) = 0.14727E-02    rms(broyden)= 0.14727E-02
  rms(prec ) = 0.25485E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8324
  4.4113  2.5654  2.0488  0.7057  1.5985  0.9053  1.2120  1.2120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -632.94860060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57893696
  PAW double counting   =       904.88745405     -906.96863258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.95931916
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98939853 eV

  energy without entropy =      -19.98939853  energy(sigma->0) =      -19.98939853


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




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


    POTLOK:  cpu time    0.2636: real time    0.2647
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.4750: real time    0.4765
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1202: real time    0.1206
    MIXING:  cpu time    0.0131: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time    0.8731: real time    0.8761

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.7590696E-03  (-0.5493452E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951776 magnetization 

 Broyden mixing:
  rms(total) = 0.95215E-03    rms(broyden)= 0.95215E-03
  rms(prec ) = 0.16161E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1048
  6.1064  3.0255  2.3975  2.2242  1.4852  0.7057  0.9217  1.0385  1.0385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.01565193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57718473
  PAW double counting   =       904.48146307     -906.56262563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.89129064
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99015760 eV

  energy without entropy =      -19.99015760  energy(sigma->0) =      -19.99015760


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




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


    POTLOK:  cpu time    0.2577: real time    0.2587
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.4576: real time    0.4591
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1191: real time    0.1194
    MIXING:  cpu time    0.0136: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time    0.8489: real time    0.8518

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.7133350E-03  (-0.7010972E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951546 magnetization 

 Broyden mixing:
  rms(total) = 0.47048E-03    rms(broyden)= 0.47048E-03
  rms(prec ) = 0.76351E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2091
  6.9052  3.3214  2.5775  2.0656  2.0656  1.4681  0.7057  1.0832  0.9497  0.9497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.08943314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57665424
  PAW double counting   =       905.46979275     -907.55106343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.81758416
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99087094 eV

  energy without entropy =      -19.99087094  energy(sigma->0) =      -19.99087094


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




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


    POTLOK:  cpu time    0.2529: real time    0.2539
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.4983: real time    0.4998
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1188: real time    0.1191
    MIXING:  cpu time    0.0126: real time    0.0126
    --------------------------------------------
      LOOP:  cpu time    0.8862: real time    0.8891

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.3087277E-03  (-0.3092985E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951307 magnetization 

 Broyden mixing:
  rms(total) = 0.37489E-03    rms(broyden)= 0.37488E-03
  rms(prec ) = 0.47600E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4015
  8.1881  4.6125  2.7837  2.4436  2.1593  1.4631  0.7057  1.0783  1.0783  0.9333
  0.9703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.08229611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57549658
  PAW double counting   =       905.49610027     -907.57716042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.82408278
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99117967 eV

  energy without entropy =      -19.99117967  energy(sigma->0) =      -19.99117967


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




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


    POTLOK:  cpu time    0.2487: real time    0.2497
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.4834: real time    0.4848
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1189: real time    0.1193
    MIXING:  cpu time    0.0127: real time    0.0127
    --------------------------------------------
      LOOP:  cpu time    0.8655: real time    0.8683

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.7445112E-04  (-0.4997436E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951464 magnetization 

 Broyden mixing:
  rms(total) = 0.12679E-03    rms(broyden)= 0.12679E-03
  rms(prec ) = 0.18371E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4393
  8.2828  4.6400  2.8301  2.8301  2.3888  2.0411  1.4184  0.7057  1.2056  0.9278
  1.0009  1.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.08300730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57518184
  PAW double counting   =       905.24901562     -907.33005784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.82314923
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99125412 eV

  energy without entropy =      -19.99125412  energy(sigma->0) =      -19.99125412


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




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


    POTLOK:  cpu time    0.2484: real time    0.2494
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.4538: real time    0.4551
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1184: real time    0.1187
    MIXING:  cpu time    0.0128: real time    0.0129
    --------------------------------------------
      LOOP:  cpu time    0.8365: real time    0.8392

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2861976E-04  (-0.1163210E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951432 magnetization 

 Broyden mixing:
  rms(total) = 0.10086E-03    rms(broyden)= 0.10086E-03
  rms(prec ) = 0.11874E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4428
  8.6936  5.3076  3.4194  2.6275  2.4451  2.1738  1.4525  0.7057  1.0750  1.0750
  0.9445  0.9445  0.8926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.08841915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57525641
  PAW double counting   =       905.23729950     -907.31844897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.81773332
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128274 eV

  energy without entropy =      -19.99128274  energy(sigma->0) =      -19.99128274


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




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


    POTLOK:  cpu time    0.2529: real time    0.2540
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.4620: real time    0.4634
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1176: real time    0.1179
    MIXING:  cpu time    0.0139: real time    0.0139
    --------------------------------------------
      LOOP:  cpu time    0.8474: real time    0.8503

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2737697E-05  (-0.1281621E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951433 magnetization 

 Broyden mixing:
  rms(total) = 0.75793E-04    rms(broyden)= 0.75793E-04
  rms(prec ) = 0.93135E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4890
  8.7455  5.4393  3.6028  2.8894  2.3439  2.2748  2.2748  1.4349  0.7057  1.1858
  0.9263  1.0029  1.0029  1.0171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.08976431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57530852
  PAW double counting   =       905.23127334     -907.31241186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.81645395
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128547 eV

  energy without entropy =      -19.99128547  energy(sigma->0) =      -19.99128547


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




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


    POTLOK:  cpu time    0.2545: real time    0.2576
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.4495: real time    0.4508
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1185: real time    0.1189
    MIXING:  cpu time    0.0131: real time    0.0131
    --------------------------------------------
      LOOP:  cpu time    0.8390: real time    0.8438

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.4994204E-05  (-0.7630286E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951411 magnetization 

 Broyden mixing:
  rms(total) = 0.51285E-04    rms(broyden)= 0.51285E-04
  rms(prec ) = 0.55921E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4272
  8.9239  5.5677  3.9893  2.8664  2.3257  2.3257  2.1817  1.4444  0.7057  1.1259
  1.1259  1.0047  1.0047  0.9283  0.8880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.09090275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57531091
  PAW double counting   =       905.26463432     -907.34571388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.81538187
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129047 eV

  energy without entropy =      -19.99129047  energy(sigma->0) =      -19.99129047


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




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


    POTLOK:  cpu time    0.2553: real time    0.2563
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.5172: real time    0.5187
       DOS:  cpu time    0.0027: real time    0.0027
    CHARGE:  cpu time    0.1208: real time    0.1212
    MIXING:  cpu time    0.0135: real time    0.0135
    --------------------------------------------
      LOOP:  cpu time    0.9121: real time    0.9150

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4437703E-06  (-0.4509466E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951421 magnetization 

 Broyden mixing:
  rms(total) = 0.39930E-04    rms(broyden)= 0.39930E-04
  rms(prec ) = 0.44279E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5626
  8.9361  6.4500  4.8224  3.4005  2.6433  2.3262  2.2381  1.6964  1.4080  1.4080
  0.7057  1.0521  1.0521  0.9191  0.9721  0.9721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.09055944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528079
  PAW double counting   =       905.26173282     -907.34281424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.81569363
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129091 eV

  energy without entropy =      -19.99129091  energy(sigma->0) =      -19.99129091


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




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


    POTLOK:  cpu time    0.2542: real time    0.2552
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    0.4533: real time    0.4547
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.1202: real time    0.1206
    MIXING:  cpu time    0.0136: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time    0.8445: real time    0.8473

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.9558458E-06  (-0.1357861E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951430 magnetization 

 Broyden mixing:
  rms(total) = 0.62961E-05    rms(broyden)= 0.62960E-05
  rms(prec ) = 0.79771E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5793
  9.1366  7.3572  5.1067  3.5474  2.7422  2.4082  2.1832  1.7583  1.4588  1.4588
  0.7057  1.1327  1.0166  1.0166  0.9229  0.9478  0.9478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.09111577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528675
  PAW double counting   =       905.25401408     -907.33511050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.81512923
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129187 eV

  energy without entropy =      -19.99129187  energy(sigma->0) =      -19.99129187


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




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


    POTLOK:  cpu time    0.2548: real time    0.2559
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.4387: real time    0.4399
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.1204: real time    0.1207
    MIXING:  cpu time    0.0139: real time    0.0139
    --------------------------------------------
      LOOP:  cpu time    0.8322: real time    0.8348

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.2448507E-06  (-0.1817537E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951429 magnetization 

 Broyden mixing:
  rms(total) = 0.38481E-05    rms(broyden)= 0.38480E-05
  rms(prec ) = 0.49814E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6964
  9.5182  8.3058  5.3156  3.8355  3.0617  2.5986  2.3931  2.1964  1.5723  1.5195
  1.5195  0.7057  1.1146  1.0361  0.9751  0.9751  0.9243  0.9682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.09108249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528395
  PAW double counting   =       905.24963749     -907.33073587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.81515798
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129211 eV

  energy without entropy =      -19.99129211  energy(sigma->0) =      -19.99129211


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




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


    POTLOK:  cpu time    0.2596: real time    0.2607
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.4453: real time    0.4465
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.1219: real time    0.1223
    MIXING:  cpu time    0.0151: real time    0.0151
    --------------------------------------------
      LOOP:  cpu time    0.8479: real time    0.8506

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.2251060E-06  (-0.2887568E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.19210E-05    rms(broyden)= 0.19210E-05
  rms(prec ) = 0.21462E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6722
  9.6874  8.3948  5.3402  4.0868  3.1687  2.6972  2.4077  2.1911  1.8904  1.4234
  1.3749  1.3749  0.7057  1.1364  1.0340  0.9850  0.9850  0.9233  0.9650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.09112258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528474
  PAW double counting   =       905.24871683     -907.32981644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.81511768
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129234 eV

  energy without entropy =      -19.99129234  energy(sigma->0) =      -19.99129234


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




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


    POTLOK:  cpu time    0.2625: real time    0.2636
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.4602: real time    0.4615
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.1224: real time    0.1228
    MIXING:  cpu time    0.0141: real time    0.0141
    --------------------------------------------
      LOOP:  cpu time    0.8630: real time    0.8658

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.3462776E-07  (-0.2918688E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.64927E-06    rms(broyden)= 0.64927E-06
  rms(prec ) = 0.78537E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7225
  9.7899  8.5509  5.4337  4.6818  3.5797  2.8871  2.5225  2.3748  2.2246  1.7734
  1.4546  1.4546  0.7057  1.1148  0.9235  1.0165  1.0055  1.0055  0.9760  0.9760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.09109397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528377
  PAW double counting   =       905.24981722     -907.33091615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.81514604
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129237 eV

  energy without entropy =      -19.99129237  energy(sigma->0) =      -19.99129237


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




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


    POTLOK:  cpu time    0.2628: real time    0.2639
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.4444: real time    0.4456
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.1215: real time    0.1218
    MIXING:  cpu time    0.0145: real time    0.0145
    --------------------------------------------
      LOOP:  cpu time    0.8470: real time    0.8496

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1876469E-07  (-0.2092371E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.21706E-06    rms(broyden)= 0.21706E-06
  rms(prec ) = 0.24373E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6684
  9.8140  8.5534  5.4516  4.7387  3.5803  2.8922  2.5705  2.3936  2.2104  1.6164
  1.6164  0.7057  1.4776  1.3605  1.1510  0.9239  0.9779  0.9779  1.0111  1.0111
  1.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.09110059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528371
  PAW double counting   =       905.24997167     -907.33107034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.81513964
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129239 eV

  energy without entropy =      -19.99129239  energy(sigma->0) =      -19.99129239


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




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


    POTLOK:  cpu time    0.2638: real time    0.2649
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.4783: real time    0.4797
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.7453: real time    0.7478

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1956835E-08  ( 0.1459277E-11)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.53505208
  Ewald energy   TEWEN  =       284.69740258
  -Hartree energ DENC   =      -633.09110082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528371
  PAW double counting   =       905.24987156     -907.33097023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.81513941
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129239 eV

  energy without entropy =      -19.99129239  energy(sigma->0) =      -19.99129239


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




 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 -60.2514       2 -44.0566       3 -73.8981
 
 
 
 E-fermi :  -8.7658     XC(G=0):  -0.6613     alpha+bet : -0.2580


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0111      2.00000
      2     -14.2004      2.00000
      3     -10.0404      2.00000
      4      -9.0468      2.00000
      5      -9.0468      2.00000
      6      -0.4356      0.00000
      7      -0.4356      0.00000
      8      -0.2595      0.00000
      9       0.5783      0.00000
     10       0.5783      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0111      2.00000
      2     -14.2004      2.00000
      3     -10.0404      2.00000
      4      -9.0468      2.00000
      5      -9.0468      2.00000
      6      -0.4396      0.00000
      7      -0.4353      0.00000
      8      -0.1990      0.00000
      9       0.2398      0.00000
     10       0.6330      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0111      2.00000
      2     -14.2004      2.00000
      3     -10.0404      2.00000
      4      -9.0468      2.00000
      5      -9.0468      2.00000
      6      -0.4388      0.00000
      7      -0.4388      0.00000
      8      -0.1458      0.00000
      9       0.3440      0.00000
     10       0.3440      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.9841      2.00000
      2     -14.5535      2.00000
      3      -9.4316      2.00000
      4      -8.9738      2.00000
      5      -8.9738      2.00000
      6      -1.0192      0.00000
      7      -1.0192      0.00000
      8       0.2245      0.00000
      9       1.1509      0.00000
     10       1.1550      0.00000

 k-point     5 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.9841      2.00000
      2     -14.5535      2.00000
      3      -9.4316      2.00000
      4      -8.9738      2.00000
      5      -8.9738      2.00000
      6      -1.0197      0.00000
      7      -1.0192      0.00000
      8       0.2780      0.00000
      9       0.7744      0.00000
     10       1.2175      0.00000

 k-point     6 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -22.9841      2.00000
      2     -14.5535      2.00000
      3      -9.4316      2.00000
      4      -8.9738      2.00000
      5      -8.9738      2.00000
      6      -1.0197      0.00000
      7      -1.0197      0.00000
      8       0.3246      0.00000
      9       0.8899      0.00000
     10       0.8899      0.00000

 k-point     7 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.9566      2.00000
      2     -14.8492      2.00000
      3      -8.8972      2.00000
      4      -8.8972      2.00000
      5      -8.8507      2.00000
      6      -1.4786      0.00000
      7      -1.4786      0.00000
      8       1.2699      0.00000
      9       1.8143      0.00000
     10       2.4458      0.00000

 k-point     8 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.9566      2.00000
      2     -14.8492      2.00000
      3      -8.8972      2.00000
      4      -8.8972      2.00000
      5      -8.8507      2.00000
      6      -1.4787      0.00000
      7      -1.4786      0.00000
      8       1.2809      0.00000
      9       1.8699      0.00000
     10       2.2716      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -22.9566      2.00000
      2     -14.8492      2.00000
      3      -8.8972      2.00000
      4      -8.8972      2.00000
      5      -8.8507      2.00000
      6      -1.4787      0.00000
      7      -1.4787      0.00000
      8       1.2905      0.00000
      9       1.9182      0.00000
     10       2.3625      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
 10.351  13.768  -0.000  -0.004   0.000   0.000   0.018  -0.000
 13.768  18.312  -0.000  -0.006   0.000   0.000   0.024  -0.000
 -0.000  -0.000  -4.446   0.000   0.000   8.695  -0.000  -0.000
 -0.004  -0.006   0.000  -4.477  -0.000  -0.000   8.742   0.000
  0.000   0.000   0.000  -0.000  -4.446  -0.000   0.000   8.695
  0.000   0.000   8.695  -0.000  -0.000 -19.148   0.000   0.000
  0.018   0.024  -0.000   8.742   0.000   0.000 -19.216  -0.000
 -0.000  -0.000  -0.000   0.000   8.695   0.000  -0.000 -19.148
 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    0.1222: real time    0.1225
    FORLOC:  cpu time    0.0168: real time    0.0169
    FORNL :  cpu time    0.0096: real time    0.0098
    STRESS:  cpu time    0.2299: real time    0.2308
    FORCOR:  cpu time    0.2688: real time    0.2695
    FORHAR:  cpu time    0.0751: real time    0.0753
    MIXING:  cpu time    0.0144: real time    0.0145
    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)   -0.04713

 E6    (eV) :    -0.0338
 E8    (eV) :    -0.0134
 % E8        : 28.35
    FORVDW:  cpu time    0.0139: real time    0.0156

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.53505     0.53505     0.53505
  Ewald    -169.59114  -169.59114   623.87964     0.00000     0.00000     0.00000
  Hartree    34.28219    34.28219   564.52673     0.00000    -0.00000    -0.00000
  E(xc)     -39.13296   -39.13296   -37.60281    -0.00000     0.00000    -0.00000
  Local      12.42521    12.42521 -1276.59975     0.00000    -0.00000    -0.00000
  n-local   -13.92021   -13.92026   -19.33307    -0.00000    -0.00000    -0.00000
  augment     0.58136     0.58136     0.52830     0.00000     0.00000     0.00000
  Kinetic   174.79611   174.79610   144.25807     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00028    -0.00028    -0.06703     0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02471    -0.02471     0.12512     0.00000     0.00000     0.00000
  in kB      -0.04757    -0.04757     0.24092     0.00000     0.00000     0.00000
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      832.11
      direct lattice vectors                 reciprocal lattice vectors
    14.000000000  0.000000000  0.000000000     0.071428571  0.000000000  0.000000000
     0.000000000 14.000000000  0.000000000     0.000000000  0.071428571  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    14.000000000 14.000000000  4.245442381     0.071428571  0.071428571  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.253E-14 0.424E-15 -.140E+03   -.312E-18 -.120E-17 0.146E+03   -.129E-25 0.646E-26 -.661E+01   -.203E-13 0.127E-13 -.523E-06
   -.259E-15 0.786E-14 -.339E+02   -.365E-18 -.544E-18 0.401E+02   -.505E-28 -.151E-27 -.607E+01   -.511E-14 0.322E-14 0.452E-06
   -.129E-14 0.287E-13 0.149E+03   0.296E-18 0.182E-17 -.186E+03   0.258E-25 0.000E+00 0.375E+02   -.218E-13 0.821E-14 -.300E-05
 -----------------------------------------------------------------------------------------------
   0.988E-15 0.370E-13 -.248E+02   -.381E-18 0.777E-19 0.000E+00   0.129E-25 0.631E-26 0.248E+02   -.472E-13 0.242E-13 -.307E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.164893
      0.00000      0.00000      1.08922        -0.000000      0.000000      0.175022
      0.00000      0.00000      3.08591         0.000000     -0.000000     -0.010129
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000391


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03841995 eV

  energy  without entropy=      -20.03841995  energy(sigma->0) =      -20.03841995
  enthalpy is  TOTEN    =       -20.03790059 eV   P V=        0.00051936



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


    POTLOK:  cpu time    0.2666: real time    0.2674


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


     LOOP+:  cpu time   22.9123: real time   23.0084
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    90484. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9515. kBytes
   fftplans  :      16743. kBytes
   grid      :      30360. kBytes
   one-center:          3. kBytes
   wavefun   :       3863. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       24.398
                            User time (sec):       23.095
                          System time (sec):        1.303
                         Elapsed time (sec):       24.535
  
                   Maximum memory used (kb):      153072.
                   Average memory used (kb):           0.
  
                          Minor page faults:       159752
                          Major page faults:            0
                 Voluntary context switches:         1398
