 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:07:05
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


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


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

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


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


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


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

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


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


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


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    7    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   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   179.999999     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     12 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      2.000000
  0.285714  0.000000  0.000000      2.000000
  0.428571  0.000000  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.142857  0.000000  0.250000      4.000000
  0.285714  0.000000  0.250000      4.000000
  0.428571  0.000000  0.250000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.142857  0.000000  0.500000      2.000000
  0.285714  0.000000  0.500000      2.000000
  0.428571  0.000000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060036  0.000000  0.000000      2.000000
  0.120071  0.000000  0.000000      2.000000
  0.180107  0.000000  0.000000      2.000000
  0.000000  0.000000  0.062196      2.000000
  0.060036  0.000000  0.062196      4.000000
  0.120071  0.000000  0.062196      4.000000
  0.180107  0.000000  0.062196      4.000000
  0.000000  0.000000  0.124392      1.000000
  0.060036  0.000000  0.124392      2.000000
  0.120071  0.000000  0.124392      2.000000
  0.180107  0.000000  0.124392      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     12   k-points in BZ     NKDIM =     12   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 268800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11726
   dimension x,y,z NGX =    24 NGY =  280 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  560 NGZF=   80
   support grid    NGXF=    48 NGYF=  560 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.52, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.03, 33.09 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   5.49 69.19  9.27*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 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=  -0.129E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      20.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.18E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      47.82       322.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.673732  1.273169  6.175888  0.453915
  Thomas-Fermi vector in A             =   1.750240
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 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            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


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

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.036
   0.06003561  0.00000000  0.00000000       0.071
   0.12007123  0.00000000  0.00000000       0.071
   0.18010684  0.00000000  0.00000000       0.071
   0.00000000  0.00000000  0.06219586       0.071
   0.06003561  0.00000000  0.06219586       0.143
   0.12007123  0.00000000  0.06219586       0.143
   0.18010684  0.00000000  0.06219586       0.143
   0.00000000  0.00000000  0.12439173       0.036
   0.06003561  0.00000000  0.12439173       0.071
   0.12007123  0.00000000  0.12439173       0.071
   0.18010684  0.00000000  0.12439173       0.071
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.036
   0.14285714  0.00000000  0.00000000       0.071
   0.28571429  0.00000000  0.00000000       0.071
   0.42857143  0.00000000  0.00000000       0.071
   0.00000000  0.00000000  0.25000000       0.071
   0.14285714  0.00000000  0.25000000       0.143
   0.28571429  0.00000000  0.25000000       0.143
   0.42857143  0.00000000  0.25000000       0.143
   0.00000000  0.00000000  0.50000000       0.036
   0.14285714  0.00000000  0.50000000       0.071
   0.28571429  0.00000000  0.50000000       0.071
   0.42857143  0.00000000  0.50000000       0.071
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.01281426  0.58353001
   0.50000000  0.98718574  0.08353001
   0.00000000  0.04930434  0.64862001
   0.50000000  0.95069566  0.14862001
   0.00000000  0.00948422  0.21475001
   0.50000000  0.99051578  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 29.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 28.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 29.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14815
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:   14821
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:   14745
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:   14695
 k-point  5 :   0.0000 0.0000 0.2500  plane waves:   14807
 k-point  6 :   0.1429 0.0000 0.2500  plane waves:   14788
 k-point  7 :   0.2857 0.0000 0.2500  plane waves:   14745
 k-point  8 :   0.4286 0.0000 0.2500  plane waves:   14647
 k-point  9 :   0.0000 0.0000 0.5000  plane waves:   14818
 k-point 10 :   0.1429 0.0000 0.5000  plane waves:   14806
 k-point 11 :   0.2857 0.0000 0.5000  plane waves:   14750
 k-point 12 :   0.4286 0.0000 0.5000  plane waves:   14666

 maximum and minimum number of plane-waves per node :      1881     1815

 maximum number of plane-waves:     14821
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   69   IZMAX=    9
   IXMIN=   -5   IYMIN=  -69   IZMIN=   -9


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


 total amount of memory used by VASP MPI-rank0    52841. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4516. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       2540. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =139   NGZ = 19
  (NGX  = 48   NGY  =560   NGZ  = 80)
  gives a total of  29051 points

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


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


 Maximum index for augmentation-charges          806 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0765: real time    0.0798
    SETDIJ:  cpu time    0.0008: real time    0.0009
     EDDAV:  cpu time    0.2261: real time    0.2284
       DOS:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3039: real time    0.3096

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.2010860E+03  (-0.8624354E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00080599
  eigenvalues    EBANDS =       -80.72899697
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       201.08602312 eV

  energy without entropy =      201.08682911  energy(sigma->0) =      201.08642611


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




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


     EDDAV:  cpu time    0.3135: real time    0.3144
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3137: real time    0.3145

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.2097401E+03  (-0.1911985E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -290.46993716
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.65411108 eV

  energy without entropy =       -8.65411108  energy(sigma->0) =       -8.65411108


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




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


     EDDAV:  cpu time    0.2294: real time    0.2307
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2295: real time    0.2308

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3338312E+02  (-0.3331833E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -323.85305831
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.03723224 eV

  energy without entropy =      -42.03723224  energy(sigma->0) =      -42.03723224


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




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


     EDDAV:  cpu time    0.2557: real time    0.2595
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2558: real time    0.2597

 eigenvalue-minimisations  :   462
 total energy-change (2. order) :-0.9394363E+00  (-0.9364446E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.79249462
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97666855 eV

  energy without entropy =      -42.97666855  energy(sigma->0) =      -42.97666855


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




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


     EDDAV:  cpu time    0.2633: real time    0.2641
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0448: real time    0.0451
    MIXING:  cpu time    0.0038: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3120: real time    0.3136

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1925570E-01  (-0.1921092E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7702408 magnetization 

 Broyden mixing:
  rms(total) = 0.10402E+01    rms(broyden)= 0.10401E+01
  rms(prec ) = 0.10663E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.81175032
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99592425 eV

  energy without entropy =      -42.99592425  energy(sigma->0) =      -42.99592425


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




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


    POTLOK:  cpu time    0.0641: real time    0.0645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2634: real time    0.2643
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0036: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3748: real time    0.3764

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.1643602E+01  (-0.3163895E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7056329 magnetization 

 Broyden mixing:
  rms(total) = 0.55187E+00    rms(broyden)= 0.55187E+00
  rms(prec ) = 0.56269E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6456
  1.6456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8002.74714588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52950109
  PAW double counting   =       988.94651109     -992.86626114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -298.29565345
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35232193 eV

  energy without entropy =      -41.35232193  energy(sigma->0) =      -41.35232193


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




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


    POTLOK:  cpu time    0.0633: real time    0.0637
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2472: real time    0.2506
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0034: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3576: real time    0.3616

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.3926848E+00  (-0.7354231E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6901714 magnetization 

 Broyden mixing:
  rms(total) = 0.21188E+00    rms(broyden)= 0.21188E+00
  rms(prec ) = 0.21506E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7722
  1.1835  2.3609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8022.35486053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49483622
  PAW double counting   =      1437.84612875    -1442.03159894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.99486901
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.95963714 eV

  energy without entropy =      -40.95963714  energy(sigma->0) =      -40.95963714


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




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


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.2533: real time    0.2539
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3640: real time    0.3653

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.3325284E-01  (-0.9833450E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6895087 magnetization 

 Broyden mixing:
  rms(total) = 0.55373E-01    rms(broyden)= 0.55372E-01
  rms(prec ) = 0.57587E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7486
  1.1229  2.3478  1.7751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8031.29138251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86028201
  PAW double counting   =      1711.16873706    -1715.44329058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.30145665
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92638429 eV

  energy without entropy =      -40.92638429  energy(sigma->0) =      -40.92638429


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




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


    POTLOK:  cpu time    0.0635: real time    0.0640
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2594: real time    0.2601
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0444
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.3700: real time    0.3739

 eigenvalue-minimisations  :   490
 total energy-change (2. order) : 0.4412598E-02  (-0.1324596E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890497 magnetization 

 Broyden mixing:
  rms(total) = 0.12140E-01    rms(broyden)= 0.12139E-01
  rms(prec ) = 0.15946E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6396
  2.4639  1.0813  1.0813  1.9318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8033.78498930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85843777
  PAW double counting   =      1742.72819899    -1746.98779348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.81655205
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92197170 eV

  energy without entropy =      -40.92197170  energy(sigma->0) =      -40.92197170


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




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


    POTLOK:  cpu time    0.0629: real time    0.0634
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.2659: real time    0.2666
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0437: real time    0.0438
    MIXING:  cpu time    0.0037: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3790: real time    0.3803

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.1232423E-02  (-0.9318645E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6889112 magnetization 

 Broyden mixing:
  rms(total) = 0.70624E-02    rms(broyden)= 0.70624E-02
  rms(prec ) = 0.10865E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6855
  2.3413  2.3413  1.0292  1.2616  1.4540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8035.78826926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87562913
  PAW double counting   =      1752.65267750    -1756.91066682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.83083620
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92073927 eV

  energy without entropy =      -40.92073927  energy(sigma->0) =      -40.92073927


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




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


    POTLOK:  cpu time    0.0641: real time    0.0644
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.2589: real time    0.2597
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3710: real time    0.3722

 eigenvalue-minimisations  :   462
 total energy-change (2. order) : 0.6187172E-03  (-0.1551179E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6889474 magnetization 

 Broyden mixing:
  rms(total) = 0.49155E-02    rms(broyden)= 0.49155E-02
  rms(prec ) = 0.71463E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7377
  2.9764  2.5855  1.6853  1.0299  1.0745  1.0745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8038.91283397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88872929
  PAW double counting   =      1747.63396910    -1751.88906290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.72164844
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92012056 eV

  energy without entropy =      -40.92012056  energy(sigma->0) =      -40.92012056


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




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


    POTLOK:  cpu time    0.0639: real time    0.0643
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2408: real time    0.2447
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3520: real time    0.3564

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.4871900E-04  (-0.6443255E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6883197 magnetization 

 Broyden mixing:
  rms(total) = 0.27133E-02    rms(broyden)= 0.27132E-02
  rms(prec ) = 0.41041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9493
  3.9639  2.6259  2.0692  1.8376  1.1037  1.1037  0.9407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8041.24889200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90492981
  PAW double counting   =      1749.44396694    -1753.69850059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.40239980
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92016927 eV

  energy without entropy =      -40.92016927  energy(sigma->0) =      -40.92016927


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




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


    POTLOK:  cpu time    0.0640: real time    0.0645
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2325: real time    0.2331
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3440: real time    0.3451

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.6857061E-03  (-0.1873846E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882761 magnetization 

 Broyden mixing:
  rms(total) = 0.16346E-02    rms(broyden)= 0.16345E-02
  rms(prec ) = 0.22150E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0989
  5.5147  2.4903  2.4903  0.9410  1.5908  1.4519  1.1562  1.1562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8043.05925597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90781499
  PAW double counting   =      1747.41155486    -1751.66486150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.59683374
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92085498 eV

  energy without entropy =      -40.92085498  energy(sigma->0) =      -40.92085498


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




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


    POTLOK:  cpu time    0.0643: real time    0.0648
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2243: real time    0.2249
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3360: real time    0.3371

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4116836E-03  (-0.8922585E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882639 magnetization 

 Broyden mixing:
  rms(total) = 0.74825E-03    rms(broyden)= 0.74825E-03
  rms(prec ) = 0.10584E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2815
  7.0251  3.0363  2.4039  2.1968  1.5762  0.9513  1.1060  1.1189  1.1189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.04654928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91031817
  PAW double counting   =      1747.13937521    -1751.39334610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.61179104
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92126666 eV

  energy without entropy =      -40.92126666  energy(sigma->0) =      -40.92126666


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




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


    POTLOK:  cpu time    0.0633: real time    0.0637
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2455: real time    0.2496
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3563: real time    0.3610

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.3320459E-03  (-0.3085088E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882619 magnetization 

 Broyden mixing:
  rms(total) = 0.51709E-03    rms(broyden)= 0.51709E-03
  rms(prec ) = 0.63957E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3331
  7.1823  3.6859  2.5249  2.0066  2.0066  1.6713  1.1445  1.1445  0.9481  1.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.36659693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90865254
  PAW double counting   =      1747.09219411    -1751.34618615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.29038864
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92159871 eV

  energy without entropy =      -40.92159871  energy(sigma->0) =      -40.92159871


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




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


    POTLOK:  cpu time    0.0627: real time    0.0632
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.2349: real time    0.2355
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3463: real time    0.3475

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.2291266E-03  (-0.2579479E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882446 magnetization 

 Broyden mixing:
  rms(total) = 0.27054E-03    rms(broyden)= 0.27054E-03
  rms(prec ) = 0.32386E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4129
  7.9123  4.4458  2.6492  2.6492  2.0014  1.4464  1.1420  1.1420  0.9953  0.9319
  1.2264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.45954462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90852708
  PAW double counting   =      1747.43874891    -1751.69250336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.19778222
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92182784 eV

  energy without entropy =      -40.92182784  energy(sigma->0) =      -40.92182784


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




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


    POTLOK:  cpu time    0.0620: real time    0.0625
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.2324: real time    0.2330
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3428: real time    0.3439

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.6915719E-04  (-0.6795586E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882338 magnetization 

 Broyden mixing:
  rms(total) = 0.16432E-03    rms(broyden)= 0.16432E-03
  rms(prec ) = 0.19295E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4107
  8.0849  5.0324  2.8165  2.5425  1.8323  1.8323  1.3573  1.1694  1.1694  1.1389
  0.9439  1.0084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.52179277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90871018
  PAW double counting   =      1747.29255421    -1751.54628499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.13580999
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92189699 eV

  energy without entropy =      -40.92189699  energy(sigma->0) =      -40.92189699


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




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


    POTLOK:  cpu time    0.0622: real time    0.0632
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.2553: real time    0.2590
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3656: real time    0.3704

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.2697845E-04  (-0.1870669E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882441 magnetization 

 Broyden mixing:
  rms(total) = 0.55133E-04    rms(broyden)= 0.55133E-04
  rms(prec ) = 0.84497E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4332
  8.0903  5.6853  2.9059  2.5773  2.5773  1.9494  1.4109  1.1586  1.1586  1.1243
  1.1243  0.9285  0.9410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.53721845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90852951
  PAW double counting   =      1747.29488564    -1751.54866506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.12018198
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192397 eV

  energy without entropy =      -40.92192397  energy(sigma->0) =      -40.92192397


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




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


    POTLOK:  cpu time    0.0638: real time    0.0642
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2414: real time    0.2420
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0432: real time    0.0433
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3551: real time    0.3562

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.1795654E-04  (-0.1332197E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882438 magnetization 

 Broyden mixing:
  rms(total) = 0.53274E-04    rms(broyden)= 0.53273E-04
  rms(prec ) = 0.65871E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4709
  8.2017  6.1082  3.5576  2.7520  2.4935  1.8118  1.8118  1.4478  1.1712  1.1712
  0.9445  0.9977  1.0621  1.0621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.55174149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850787
  PAW double counting   =      1747.26115262    -1751.51497949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.10560781
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194193 eV

  energy without entropy =      -40.92194193  energy(sigma->0) =      -40.92194193


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




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


    POTLOK:  cpu time    0.0709: real time    0.0712
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2103: real time    0.2108
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0431: real time    0.0432
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3293: real time    0.3304

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.8280134E-05  (-0.5638975E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882408 magnetization 

 Broyden mixing:
  rms(total) = 0.24316E-04    rms(broyden)= 0.24316E-04
  rms(prec ) = 0.31597E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5245
  8.2117  6.6515  4.2243  2.8585  2.4954  2.4954  1.8609  1.4449  1.1967  1.1967
  1.1348  1.1348  0.9472  1.0075  1.0075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56405977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851683
  PAW double counting   =      1747.24128033    -1751.49507694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.09333703
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195021 eV

  energy without entropy =      -40.92195021  energy(sigma->0) =      -40.92195021


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




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


    POTLOK:  cpu time    0.0642: real time    0.0646
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.1900: real time    0.1938
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3022: real time    0.3066

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.3013408E-05  (-0.7358608E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882409 magnetization 

 Broyden mixing:
  rms(total) = 0.15491E-04    rms(broyden)= 0.15491E-04
  rms(prec ) = 0.18636E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5618
  8.2671  7.1495  4.6959  2.9765  2.4980  2.4980  1.9706  1.9706  1.4236  1.1886
  1.1886  1.1246  1.1246  0.9476  0.9689  0.9964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57076873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849199
  PAW double counting   =      1747.26751252    -1751.52129284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08662253
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195322 eV

  energy without entropy =      -40.92195322  energy(sigma->0) =      -40.92195322


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




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


    POTLOK:  cpu time    0.0634: real time    0.0639
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1929: real time    0.1934
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3049: real time    0.3060

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.1319483E-05  (-0.7926212E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882407 magnetization 

 Broyden mixing:
  rms(total) = 0.58373E-05    rms(broyden)= 0.58373E-05
  rms(prec ) = 0.74014E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6402
  8.4432  7.9419  5.3689  3.5329  2.7969  2.3978  2.3978  1.8679  1.3162  1.3162
  1.1463  1.1463  1.1468  1.1468  0.9398  0.9618  1.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57398191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850623
  PAW double counting   =      1747.26248430    -1751.51627818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08341135
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195454 eV

  energy without entropy =      -40.92195454  energy(sigma->0) =      -40.92195454


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




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


    POTLOK:  cpu time    0.0637: real time    0.0642
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.1820: real time    0.1825
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2942: real time    0.2952

 eigenvalue-minimisations  :   294
 total energy-change (2. order) :-0.5128350E-06  (-0.5008685E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882412 magnetization 

 Broyden mixing:
  rms(total) = 0.37943E-05    rms(broyden)= 0.37943E-05
  rms(prec ) = 0.41765E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6975
  8.5545  8.5545  5.5768  3.9896  2.7711  2.4572  2.4572  2.2721  1.9362  1.4179
  1.1851  1.1851  1.1326  1.1326  1.0497  0.9471  0.9677  0.9677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57589848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851151
  PAW double counting   =      1747.26410411    -1751.51789836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08150020
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195506 eV

  energy without entropy =      -40.92195506  energy(sigma->0) =      -40.92195506


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




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


    POTLOK:  cpu time    0.0638: real time    0.0645
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1871: real time    0.1903
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2997: real time    0.3037

 eigenvalue-minimisations  :   306
 total energy-change (2. order) :-0.1587350E-06  (-0.1229214E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882410 magnetization 

 Broyden mixing:
  rms(total) = 0.17334E-05    rms(broyden)= 0.17334E-05
  rms(prec ) = 0.18343E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6643
  9.2044  8.3617  5.7732  4.1494  2.8878  2.5617  2.4550  2.3096  1.8373  1.1468
  1.1468  1.3357  1.2447  1.2447  1.0525  1.0218  1.0218  0.9332  0.9332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57597321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850869
  PAW double counting   =      1747.26340579    -1751.51719835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08142450
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195521 eV

  energy without entropy =      -40.92195521  energy(sigma->0) =      -40.92195521


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




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


    POTLOK:  cpu time    0.0646: real time    0.0650
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2126: real time    0.2132
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.3249: real time    0.3261

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.2837191E-07  (-0.1825505E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882411 magnetization 

 Broyden mixing:
  rms(total) = 0.66689E-06    rms(broyden)= 0.66689E-06
  rms(prec ) = 0.72299E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6380
  9.3420  8.3334  5.8793  4.2212  2.8836  2.7540  2.4340  1.9693  1.9693  1.8988
  1.4601  1.1949  1.1949  1.1410  1.1410  1.0322  1.0322  0.9427  0.9684  0.9684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57588314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850637
  PAW double counting   =      1747.26195898    -1751.51575198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08151184
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195524 eV

  energy without entropy =      -40.92195524  energy(sigma->0) =      -40.92195524


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




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


    POTLOK:  cpu time    0.0646: real time    0.0651
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.2010: real time    0.2025
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.3145: real time    0.3167

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.1038597E-07  (-0.5127930E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882411 magnetization 

 Broyden mixing:
  rms(total) = 0.94634E-06    rms(broyden)= 0.94634E-06
  rms(prec ) = 0.97745E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6244
  9.4422  8.3437  5.9299  4.4133  3.2227  2.8515  2.4579  2.4579  2.0184  1.6738
  1.4519  1.4519  1.1509  1.1509  1.1389  1.1389  1.0148  1.0148  0.9584  0.9426
  0.8874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57595317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850693
  PAW double counting   =      1747.26156986    -1751.51536312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08144212
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195525 eV

  energy without entropy =      -40.92195525  energy(sigma->0) =      -40.92195525


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




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


    POTLOK:  cpu time    0.0658: real time    0.0662
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1818: real time    0.1854
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2495: real time    0.2535

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.4581807E-08  (-0.4408949E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882411 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57592913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850693
  PAW double counting   =      1747.26215712    -1751.51594983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08146672
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195526 eV

  energy without entropy =      -40.92195526  energy(sigma->0) =      -40.92195526


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -60.2606       2 -60.2606       3 -40.9324       4 -40.9324       5 -73.0398
       6 -73.0398
 
 
 
 E-fermi :  -3.8073     XC(G=0):  -1.8191     alpha+bet : -1.4966


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1172      2.00000
      2     -20.9125      2.00000
      3     -18.0698      2.00000
      4     -13.6266      2.00000
      5     -11.2589      2.00000
      6     -10.0538      2.00000
      7      -8.9150      2.00000
      8      -6.8742      2.00000
      9      -4.8381      2.00000
     10      -3.9351      2.00000
     11       0.3213      0.00000
     12       0.5086      0.00000
     13       1.2752      0.00000
     14       1.4841      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7217      2.00000
      2     -20.6086      2.00000
      3     -17.7763      2.00000
      4     -13.2346      2.00000
      5     -11.7752      2.00000
      6     -11.0584      2.00000
      7      -9.1711      2.00000
      8      -8.3696      2.00000
      9      -4.8587      2.00000
     10      -3.8561      2.00000
     11       0.7886      0.00000
     12       0.8631      0.00000
     13       1.8079      0.00000
     14       2.0183      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5537      2.00000
      2     -19.9183      2.00000
      3     -17.1852      2.00000
      4     -14.3525      2.00000
      5     -12.0972      2.00000
      6     -11.8039      2.00000
      7     -10.5988      2.00000
      8      -9.5680      2.00000
      9      -5.0685      2.00000
     10      -4.0543      2.00000
     11       1.0728      0.00000
     12       2.0244      0.00000
     13       2.1006      0.00000
     14       3.4137      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.6973      2.00000
      2     -20.5420      2.00000
      3     -16.6060      2.00000
      4     -14.5149      2.00000
      5     -14.1517      2.00000
      6     -12.3480      2.00000
      7     -10.5351      2.00000
      8      -9.4513      2.00000
      9      -5.4248      2.00000
     10      -4.8505      2.00000
     11       1.6980      0.00000
     12       3.5275      0.00000
     13       3.8864      0.00000
     14       4.7016      0.00000

 k-point     5 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.6969      2.00000
      2     -22.5369      2.00000
      3     -16.2582      2.00000
      4     -12.8223      2.00000
      5     -12.2584      2.00000
      6      -9.7014      2.00000
      7      -8.8387      2.00000
      8      -7.5111      2.00000
      9      -5.3829      2.00000
     10      -4.4774      2.00000
     11       0.7407      0.00000
     12       0.9320      0.00000
     13       1.8436      0.00000
     14       2.0333      0.00000

 k-point     6 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.3048      2.00000
      2     -22.1856      2.00000
      3     -16.0607      2.00000
      4     -12.4892      2.00000
      5     -12.1194      2.00000
      6     -11.3332      2.00000
      7      -9.3329      2.00000
      8      -8.6818      2.00000
      9      -5.2061      2.00000
     10      -4.3978      2.00000
     11       1.2277      0.00000
     12       1.2619      0.00000
     13       2.3709      0.00000
     14       2.5884      0.00000

 k-point     7 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.1505      2.00000
      2     -21.2256      2.00000
      3     -16.2803      2.00000
      4     -13.4690      2.00000
      5     -13.1734      2.00000
      6     -11.3624      2.00000
      7     -10.6586      2.00000
      8      -9.2675      2.00000
      9      -5.1371      2.00000
     10      -4.5690      2.00000
     11       1.3603      0.00000
     12       2.5423      0.00000
     13       2.9114      0.00000
     14       3.9986      0.00000

 k-point     8 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.3474      2.00000
      2     -20.6446      2.00000
      3     -17.5206      2.00000
      4     -15.8704      2.00000
      5     -12.7628      2.00000
      6     -11.3286      2.00000
      7     -10.0263      2.00000
      8      -9.3938      2.00000
      9      -5.5501      2.00000
     10      -5.2855      2.00000
     11       2.0456      0.00000
     12       3.6788      0.00000
     13       4.0193      0.00000
     14       4.9876      0.00000

 k-point     9 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.4613      2.00000
      2     -24.4613      2.00000
      3     -14.0811      2.00000
      4     -14.0811      2.00000
      5     -10.4956      2.00000
      6     -10.4956      2.00000
      7      -8.7342      2.00000
      8      -8.7342      2.00000
      9      -5.4769      2.00000
     10      -5.4769      2.00000
     11       2.0432      0.00000
     12       2.0432      0.00000
     13       2.6245      0.00000
     14       2.6245      0.00000

 k-point    10 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.0814      2.00000
      2     -24.0814      2.00000
      3     -13.9461      2.00000
      4     -13.9461      2.00000
      5     -10.7698      2.00000
      6     -10.7698      2.00000
      7      -9.8395      2.00000
      8      -9.8395      2.00000
      9      -5.3345      2.00000
     10      -5.3345      2.00000
     11       2.4567      0.00000
     12       2.4567      0.00000
     13       3.0587      0.00000
     14       3.0587      0.00000

 k-point    11 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.9792      2.00000
      2     -22.9792      2.00000
      3     -14.8949      2.00000
      4     -14.8949      2.00000
      5     -11.9571      2.00000
      6     -11.9571      2.00000
      7      -9.6228      2.00000
      8      -9.6228      2.00000
      9      -5.2843      2.00000
     10      -5.2843      2.00000
     11       2.4947      0.00000
     12       2.4947      0.00000
     13       4.0174      0.00000
     14       4.0174      0.00000

 k-point    12 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.4329      2.00000
      2     -21.4329      2.00000
      3     -17.3607      2.00000
      4     -17.3607      2.00000
      5     -11.3346      2.00000
      6     -11.3346      2.00000
      7      -9.3320      2.00000
      8      -9.3320      2.00000
      9      -5.5874      2.00000
     10      -5.5874      2.00000
     11       2.3392      0.00000
     12       2.3392      0.00000
     13       4.3205      0.00000
     14       4.3205      0.00000


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


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


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


    CHARGE:  cpu time    0.0418: real time    0.0419
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0114: real time    0.0116
    STRESS:  cpu time    0.1165: real time    0.1172
    FORCOR:  cpu time    0.0714: real time    0.0717
    FORHAR:  cpu time    0.0209: real time    0.0209
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0001: real time    0.0002

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

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

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0241: real time    0.0260

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.20644     6.20644     6.20644
  Ewald    7981.31857 -8595.62282  7949.80166    -0.00000     0.00000    -0.00000
  Hartree  7980.39509 -7908.21713  7972.39795    -0.00000     0.00000     0.00000
  E(xc)     -79.46340   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local  -16181.64680 16248.44597-16147.99677     0.00000    -0.00000     0.00000
  n-local   -35.76356   -43.42672   -36.18737    -0.00000     0.00000     0.22711
  augment     1.21709     2.43126     1.36899     0.00000    -0.00000    -0.00000
  Kinetic   327.26576   369.56510   333.40947     0.00000    -0.00000    -1.56411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42344    -0.06753    -0.42703     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89425    -1.03245    -0.89028     0.00000     0.00000     0.00000
  in kB      -4.99315    -5.76486    -4.97099     0.00000     0.00000     0.00000
  external pressure =       -5.24 kB  Pullay stress =        0.00 kB


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

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.212E+03 -.748E+01   -.666E-07 0.218E+03 0.933E+01   0.759E-17 -.566E+01 -.177E+01   -.950E-15 -.330E-06 -.124E-06
   0.529E-07 0.212E+03 -.748E+01   0.666E-07 -.218E+03 0.933E+01   -.993E-17 0.566E+01 -.177E+01   0.128E-14 0.330E-06 -.124E-06
   0.637E-10 -.170E+03 -.102E+02   -.141E-08 0.175E+03 0.114E+02   0.985E-19 -.526E+01 -.129E+01   0.209E-15 0.892E-07 0.156E-07
   0.222E-07 0.170E+03 -.102E+02   0.141E-08 -.175E+03 0.114E+02   -.585E-19 0.526E+01 -.129E+01   -.118E-15 -.892E-07 0.156E-07
   0.165E-08 -.219E+03 0.131E+02   -.701E-07 0.243E+03 -.208E+02   0.356E-18 -.239E+02 0.769E+01   -.306E-14 -.482E-08 -.966E-07
   0.167E-06 0.219E+03 0.131E+02   0.701E-07 -.243E+03 -.208E+02   0.162E-17 0.239E+02 0.769E+01   0.269E-14 0.482E-08 -.966E-07
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.118E-13 0.284E-13 -.355E-14   -.323E-18 0.000E+00 0.927E+01   0.569E-16 -.134E-12 -.409E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553        -0.000000      0.156639      0.072945
      1.18977     29.61557      0.33575         0.000000     -0.156639      0.072945
      0.00000      1.47913      2.60717        -0.000000     -0.325754     -0.073481
      1.18977     28.52087      0.59739        -0.000000      0.325754     -0.073481
      0.00000      0.28453      0.86320        -0.000000     -0.231622      0.000536
      1.18977     29.71547      2.87298        -0.000000      0.231622      0.000536
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000077


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34099861 eV

  energy  without entropy=      -41.34099861  energy(sigma->0) =      -41.34099861
  enthalpy is  TOTEN    =       -41.34081952 eV   P V=        0.00017909



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


    POTLOK:  cpu time    0.0693: real time    0.0695


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


     LOOP+:  cpu time    9.2220: real time    9.2981
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    52841. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4516. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       2540. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.128
                            User time (sec):        9.672
                          System time (sec):        0.456
                         Elapsed time (sec):       10.243
  
                   Maximum memory used (kb):       95988.
                   Average memory used (kb):           0.
  
                          Minor page faults:        30367
                          Major page faults:            0
                 Voluntary context switches:         1537
