 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:11:22
 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  0.012  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.988  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.046  0.649-   1 1.13
   4  0.500  0.954  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  =    13.4479775289
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -32.0000000000,   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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   179.999999     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   179.999999     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   180.000000     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 = 288000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11777
   dimension x,y,z NGX =    24 NGY =  300 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  600 NGZF=   80
   support grid    NGXF=    48 NGYF=  600 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.59, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.17, 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 73.80  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.               =      51.01       344.24
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.659393  1.246072  5.915801  0.434799
  Thomas-Fermi vector in A             =   1.731514
 
 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 :      306.07
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 32.000000000  0.000000000     0.000000000  0.031250000  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 32.000000000  4.019559860     0.420249298  0.031250000  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  0.01201337  0.58353001
   0.50000000  0.98798663  0.08353001
   0.00000000  0.04622282  0.64862001
   0.50000000  0.95377718  0.14862001
   0.00000000  0.00889146  0.21475001
   0.50000000  0.99110854  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 31.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 30.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 31.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   15799
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:   15805
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:   15735
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:   15665
 k-point  5 :   0.0000 0.0000 0.2500  plane waves:   15781
 k-point  6 :   0.1429 0.0000 0.2500  plane waves:   15756
 k-point  7 :   0.2857 0.0000 0.2500  plane waves:   15733
 k-point  8 :   0.4286 0.0000 0.2500  plane waves:   15631
 k-point  9 :   0.0000 0.0000 0.5000  plane waves:   15814
 k-point 10 :   0.1429 0.0000 0.5000  plane waves:   15786
 k-point 11 :   0.2857 0.0000 0.5000  plane waves:   15710
 k-point 12 :   0.4286 0.0000 0.5000  plane waves:   15626

 maximum and minimum number of plane-waves per node :      2013     1944

 maximum number of plane-waves:     15814
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   73   IZMAX=    9
   IXMIN=   -5   IYMIN=  -73   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    54383. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4780. kBytes
   fftplans  :       6067. kBytes
   grid      :      10845. kBytes
   one-center:          3. kBytes
   wavefun   :       2688. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =147   NGZ = 19
  (NGX  = 48   NGY  =600   NGZ  = 80)
  gives a total of  30723 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          810 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.263
 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    0.0836: real time    0.0904
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    0.2259: real time    0.2290
       DOS:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3108: real time    0.3209

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.2051420E+03  (-0.8457891E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8602.78062610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945457
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00080599
  eigenvalues    EBANDS =       -78.57848563
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       205.14201911 eV

  energy without entropy =      205.14282509  energy(sigma->0) =      205.14242210


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




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


     EDDAV:  cpu time    0.3268: real time    0.3276
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3269: real time    0.3277

 eigenvalue-minimisations  :   602
 total energy-change (2. order) :-0.2135935E+03  (-0.1893634E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8602.78062610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945457
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -292.17283666
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.45152594 eV

  energy without entropy =       -8.45152594  energy(sigma->0) =       -8.45152594


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




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


     EDDAV:  cpu time    0.2340: real time    0.2347
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2341: real time    0.2348

 eigenvalue-minimisations  :   386
 total energy-change (2. order) :-0.3337225E+02  (-0.3331827E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8602.78062610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945457
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -325.54508697
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.82377625 eV

  energy without entropy =      -41.82377625  energy(sigma->0) =      -41.82377625


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




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


     EDDAV:  cpu time    0.2814: real time    0.2822
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2815: real time    0.2824

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.1153409E+01  (-0.1149644E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8602.78062610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945457
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -326.69849609
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97718537 eV

  energy without entropy =      -42.97718537  energy(sigma->0) =      -42.97718537


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




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


     EDDAV:  cpu time    0.2784: real time    0.2794
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0477: real time    0.0480
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.3303: real time    0.3321

 eigenvalue-minimisations  :   478
 total energy-change (2. order) :-0.1886374E-01  (-0.1882110E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7703156 magnetization 

 Broyden mixing:
  rms(total) = 0.10400E+01    rms(broyden)= 0.10400E+01
  rms(prec ) = 0.10630E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8602.78062610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945457
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -326.71735983
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99604911 eV

  energy without entropy =      -42.99604911  energy(sigma->0) =      -42.99604911


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




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


    POTLOK:  cpu time    0.0714: real time    0.0717
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2644: real time    0.2653
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0442: real time    0.0444
    MIXING:  cpu time    0.0038: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3852: real time    0.3869

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.1643740E+01  (-0.3184504E+00)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7055073 magnetization 

 Broyden mixing:
  rms(total) = 0.55161E+00    rms(broyden)= 0.55161E+00
  rms(prec ) = 0.56113E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6427
  1.6427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8628.59189526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52947430
  PAW double counting   =       988.66344038     -992.58314957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -300.18119705
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35230957 eV

  energy without entropy =      -41.35230957  energy(sigma->0) =      -41.35230957


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




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


    POTLOK:  cpu time    0.0693: real time    0.0698
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2631: real time    0.2638
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0442: real time    0.0443
    MIXING:  cpu time    0.0036: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3820: real time    0.3832

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.3922938E+00  (-0.7281872E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6902371 magnetization 

 Broyden mixing:
  rms(total) = 0.21263E+00    rms(broyden)= 0.21263E+00
  rms(prec ) = 0.21544E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7724
  1.1808  2.3640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8648.19384596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49181550
  PAW double counting   =      1436.55519547    -1440.74015136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.88404700
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96001573 eV

  energy without entropy =      -40.96001573  energy(sigma->0) =      -40.96001573


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




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


    POTLOK:  cpu time    0.0689: real time    0.0694
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2687: real time    0.2694
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0441: real time    0.0443
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3877: real time    0.3889

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.3364927E-01  (-0.9956968E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6894935 magnetization 

 Broyden mixing:
  rms(total) = 0.55574E-01    rms(broyden)= 0.55574E-01
  rms(prec ) = 0.57555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7469
  1.1194  2.3409  1.7804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8657.24341367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86097069
  PAW double counting   =      1711.53648478    -1715.81142717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.07999871
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92636646 eV

  energy without entropy =      -40.92636646  energy(sigma->0) =      -40.92636646


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




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


    POTLOK:  cpu time    0.0698: real time    0.0703
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2757: real time    0.2764
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0440: real time    0.0442
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3943: real time    0.3957

 eigenvalue-minimisations  :   490
 total energy-change (2. order) : 0.4484229E-02  (-0.1324960E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6890892 magnetization 

 Broyden mixing:
  rms(total) = 0.12316E-01    rms(broyden)= 0.12316E-01
  rms(prec ) = 0.15799E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6389
  2.4657  1.0789  1.0789  1.9321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8659.72622810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85722605
  PAW double counting   =      1742.27718599    -1746.53667819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.60440560
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92188223 eV

  energy without entropy =      -40.92188223  energy(sigma->0) =      -40.92188223


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




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


    POTLOK:  cpu time    0.0771: real time    0.0776
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2693: real time    0.2700
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0448: real time    0.0449
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3966: real time    0.3980

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.1307211E-02  (-0.9422048E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6889275 magnetization 

 Broyden mixing:
  rms(total) = 0.71586E-02    rms(broyden)= 0.71586E-02
  rms(prec ) = 0.10689E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6816
  2.3364  2.3364  1.0262  1.2696  1.4394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8661.76810298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87520271
  PAW double counting   =      1752.67623457    -1756.93428877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.58063816
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92057502 eV

  energy without entropy =      -40.92057502  energy(sigma->0) =      -40.92057502


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




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


    POTLOK:  cpu time    0.0697: real time    0.0701
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2634: real time    0.2643
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0443: real time    0.0444
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3840: real time    0.3854

 eigenvalue-minimisations  :   462
 total energy-change (2. order) : 0.6803415E-03  (-0.1490978E-03)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6889552 magnetization 

 Broyden mixing:
  rms(total) = 0.49233E-02    rms(broyden)= 0.49233E-02
  rms(prec ) = 0.71006E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7372
  2.9813  2.5826  1.6859  1.0277  1.0728  1.0728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8664.86304527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88799038
  PAW double counting   =      1747.68829346    -1751.94349952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.50065136
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91989468 eV

  energy without entropy =      -40.91989468  energy(sigma->0) =      -40.91989468


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




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


    POTLOK:  cpu time    0.0696: real time    0.0701
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2620: real time    0.2627
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0442: real time    0.0443
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3816: real time    0.3829

 eigenvalue-minimisations  :   462
 total energy-change (2. order) :-0.2327839E-04  (-0.6635295E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6883402 magnetization 

 Broyden mixing:
  rms(total) = 0.28039E-02    rms(broyden)= 0.28039E-02
  rms(prec ) = 0.41694E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9519
  3.9855  2.6251  2.0699  1.8357  1.1032  1.1032  0.9406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8667.29665852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90452350
  PAW double counting   =      1749.52736639    -1753.78196118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.08420577
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91991796 eV

  energy without entropy =      -40.91991796  energy(sigma->0) =      -40.91991796


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




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


    POTLOK:  cpu time    0.0698: real time    0.0702
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2438: real time    0.2444
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0442: real time    0.0443
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3637: real time    0.3648

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.7211248E-03  (-0.2008005E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882795 magnetization 

 Broyden mixing:
  rms(total) = 0.17064E-02    rms(broyden)= 0.17064E-02
  rms(prec ) = 0.22861E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1107
  5.6032  2.4921  2.4921  0.9415  1.5742  1.4673  1.1576  1.1576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8669.21842213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90778620
  PAW double counting   =      1747.45414271    -1751.70746951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.16769397
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92063908 eV

  energy without entropy =      -40.92063908  energy(sigma->0) =      -40.92063908


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




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


    POTLOK:  cpu time    0.0695: real time    0.0699
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.2523: real time    0.2529
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0442: real time    0.0444
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3727: real time    0.3739

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.4832697E-03  (-0.1035843E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882663 magnetization 

 Broyden mixing:
  rms(total) = 0.82053E-03    rms(broyden)= 0.82052E-03
  rms(prec ) = 0.11175E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3029
  7.1931  3.0706  2.4131  2.1866  1.5624  0.9520  1.1058  1.1211  1.1211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.28871978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91046327
  PAW double counting   =      1747.13483701    -1751.38880830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.09991218
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92112235 eV

  energy without entropy =      -40.92112235  energy(sigma->0) =      -40.92112235


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




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


    POTLOK:  cpu time    0.0693: real time    0.0698
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2530: real time    0.2536
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0445: real time    0.0446
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3727: real time    0.3740

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.4023342E-03  (-0.3289801E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882593 magnetization 

 Broyden mixing:
  rms(total) = 0.53636E-03    rms(broyden)= 0.53636E-03
  rms(prec ) = 0.65186E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3903
  7.4482  3.8528  2.5479  2.0914  2.0914  1.6119  1.1452  1.1452  0.9501  1.0186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.62553342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90870117
  PAW double counting   =      1747.09584268    -1751.34981842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.76173432
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92152468 eV

  energy without entropy =      -40.92152468  energy(sigma->0) =      -40.92152468


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




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


    POTLOK:  cpu time    0.0698: real time    0.0703
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2285: real time    0.2293
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0442: real time    0.0443
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.3485: real time    0.3500

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2919976E-03  (-0.3207966E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882364 magnetization 

 Broyden mixing:
  rms(total) = 0.28606E-03    rms(broyden)= 0.28606E-03
  rms(prec ) = 0.32310E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4624
  8.2990  4.5567  2.7139  2.6124  2.0054  1.4636  1.1446  1.1446  0.9344  0.9944
  1.2178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.71545945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90861674
  PAW double counting   =      1747.48002664    -1751.73377302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.67224521
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92181668 eV

  energy without entropy =      -40.92181668  energy(sigma->0) =      -40.92181668


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




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


    POTLOK:  cpu time    0.0687: real time    0.0692
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2656: real time    0.2663
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0441: real time    0.0442
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3847: real time    0.3859

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.7418322E-04  (-0.5987766E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882318 magnetization 

 Broyden mixing:
  rms(total) = 0.16564E-03    rms(broyden)= 0.16564E-03
  rms(prec ) = 0.18270E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4671
  8.4965  5.1401  2.8383  2.5301  1.8792  1.8792  1.4812  1.1586  1.1586  1.0982
  0.9440  1.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.76364183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90870093
  PAW double counting   =      1747.30391852    -1751.55762687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.62425924
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92189086 eV

  energy without entropy =      -40.92189086  energy(sigma->0) =      -40.92189086


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




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


    POTLOK:  cpu time    0.0689: real time    0.0693
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2502: real time    0.2508
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0459: real time    0.0460
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.3723: real time    0.3735

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3106303E-04  (-0.1845496E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882408 magnetization 

 Broyden mixing:
  rms(total) = 0.55032E-04    rms(broyden)= 0.55032E-04
  rms(prec ) = 0.68258E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4797
  8.5410  5.7550  2.9700  2.5916  2.5916  1.9269  1.3696  1.1595  1.1595  1.1616
  1.1381  0.9419  0.9292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.77164630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90853903
  PAW double counting   =      1747.30173447    -1751.55551538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.61605139
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192193 eV

  energy without entropy =      -40.92192193  energy(sigma->0) =      -40.92192193


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




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


    POTLOK:  cpu time    0.0758: real time    0.0762
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.2314: real time    0.2320
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0458: real time    0.0459
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3604: real time    0.3615

 eigenvalue-minimisations  :   382
 total energy-change (2. order) :-0.1694303E-04  (-0.1055834E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882405 magnetization 

 Broyden mixing:
  rms(total) = 0.34084E-04    rms(broyden)= 0.34084E-04
  rms(prec ) = 0.39436E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5014
  8.7014  6.0375  3.5671  2.7303  2.4932  1.8503  1.8503  1.3175  1.1867  1.1867
  0.9472  0.9775  1.0870  1.0870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.77531691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850702
  PAW double counting   =      1747.27402248    -1751.52782599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.61234310
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193887 eV

  energy without entropy =      -40.92193887  energy(sigma->0) =      -40.92193887


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




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


    POTLOK:  cpu time    0.0702: real time    0.0706
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2141: real time    0.2147
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0441: real time    0.0442
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3341: real time    0.3352

 eigenvalue-minimisations  :   326
 total energy-change (2. order) :-0.6297228E-05  (-0.3184950E-07)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882391 magnetization 

 Broyden mixing:
  rms(total) = 0.20408E-04    rms(broyden)= 0.20408E-04
  rms(prec ) = 0.22556E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5168
  8.7430  6.3205  4.0898  2.8163  2.4564  2.4564  1.9040  1.4470  1.1773  1.1773
  1.1100  1.1100  0.9515  0.9965  0.9965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.78076431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851474
  PAW double counting   =      1747.25711802    -1751.51090847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.60692277
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194517 eV

  energy without entropy =      -40.92194517  energy(sigma->0) =      -40.92194517


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




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


    POTLOK:  cpu time    0.0689: real time    0.0694
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2040: real time    0.2045
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0442: real time    0.0443
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.3236: real time    0.3246

 eigenvalue-minimisations  :   306
 total energy-change (2. order) :-0.1752145E-05  (-0.6476887E-08)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882384 magnetization 

 Broyden mixing:
  rms(total) = 0.82730E-05    rms(broyden)= 0.82729E-05
  rms(prec ) = 0.10011E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5323
  8.7603  6.4576  4.3725  2.9495  2.4910  2.3241  2.3241  1.9611  1.3859  1.1667
  1.1667  1.1293  1.1293  0.9488  0.9488  1.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.78233179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849795
  PAW double counting   =      1747.27204489    -1751.52582103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.60535457
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194692 eV

  energy without entropy =      -40.92194692  energy(sigma->0) =      -40.92194692


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




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


    POTLOK:  cpu time    0.0711: real time    0.0716
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1930: real time    0.1937
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0442: real time    0.0443
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.3140: real time    0.3152

 eigenvalue-minimisations  :   294
 total energy-change (2. order) :-0.6369526E-06  (-0.1223913E-08)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882390 magnetization 

 Broyden mixing:
  rms(total) = 0.31193E-05    rms(broyden)= 0.31191E-05
  rms(prec ) = 0.45739E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4888
  8.7693  6.5154  4.5825  3.1322  2.6449  2.4229  2.4229  1.8879  1.4242  1.1622
  1.1622  1.1600  1.1600  0.9932  0.9932  0.9619  0.9144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.78413845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850114
  PAW double counting   =      1747.27391733    -1751.52769841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.60354680
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194756 eV

  energy without entropy =      -40.92194756  energy(sigma->0) =      -40.92194756


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




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


    POTLOK:  cpu time    0.0723: real time    0.0727
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2037: real time    0.2043
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0442: real time    0.0443
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.3264: real time    0.3276

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.1724393E-06  (-0.2340233E-09)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882387 magnetization 

 Broyden mixing:
  rms(total) = 0.24523E-05    rms(broyden)= 0.24523E-05
  rms(prec ) = 0.34592E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4737
  8.7658  6.5910  4.6828  3.3077  2.8185  2.4432  2.0819  2.0819  1.9130  1.4489
  1.1730  1.1730  1.1297  1.1297  1.0032  0.9488  0.9168  0.9168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.78531239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850928
  PAW double counting   =      1747.27316993    -1751.52695300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.60237916
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194773 eV

  energy without entropy =      -40.92194773  energy(sigma->0) =      -40.92194773


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




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


    POTLOK:  cpu time    0.0722: real time    0.0727
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.1981: real time    0.1987
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0443: real time    0.0444
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.3215: real time    0.3226

 eigenvalue-minimisations  :   306
 total energy-change (2. order) :-0.1090750E-06  (-0.3129141E-10)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882386 magnetization 

 Broyden mixing:
  rms(total) = 0.22714E-05    rms(broyden)= 0.22714E-05
  rms(prec ) = 0.27340E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5121
  8.7482  6.7367  5.0829  4.1058  2.7860  2.7860  2.4729  2.0119  1.8894  1.4164
  1.2924  1.1601  1.1601  1.1312  1.1312  0.9758  0.9758  0.9414  0.9248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.78598585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850803
  PAW double counting   =      1747.27424918    -1751.52803075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.60170607
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194784 eV

  energy without entropy =      -40.92194784  energy(sigma->0) =      -40.92194784


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




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


    POTLOK:  cpu time    0.0722: real time    0.0726
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1984: real time    0.1988
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0445: real time    0.0446
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3211: real time    0.3222

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.5665061E-07  (-0.1333885E-10)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882388 magnetization 

 Broyden mixing:
  rms(total) = 0.11446E-05    rms(broyden)= 0.11446E-05
  rms(prec ) = 0.13171E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5104
  8.7561  6.8733  5.6055  4.3018  2.8459  2.7111  2.4502  1.9165  1.9165  1.9148
  1.4547  1.1739  1.1739  1.1365  1.1365  0.9899  0.9899  0.9332  0.9636  0.9636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.78661481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850554
  PAW double counting   =      1747.27109870    -1751.52488130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.60107365
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194790 eV

  energy without entropy =      -40.92194790  energy(sigma->0) =      -40.92194790


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




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


    POTLOK:  cpu time    0.0717: real time    0.0722
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2027: real time    0.2033
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0442: real time    0.0443
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.3254: real time    0.3265

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.2535376E-07  (-0.8695330E-11)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882388 magnetization 

 Broyden mixing:
  rms(total) = 0.13027E-05    rms(broyden)= 0.13027E-05
  rms(prec ) = 0.13773E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6418
  8.6437  8.6437  6.3274  4.7185  3.4372  2.8275  2.4542  2.4542  1.9613  1.8708
  1.4095  1.2444  1.1516  1.1516  1.1449  1.1449  1.0146  1.0146  0.9437  0.9437
  0.9756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.78684160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850549
  PAW double counting   =      1747.27177515    -1751.52555735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.60084723
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194792 eV

  energy without entropy =      -40.92194792  energy(sigma->0) =      -40.92194792


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




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


    POTLOK:  cpu time    0.0716: real time    0.0721
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2029: real time    0.2034
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0443: real time    0.0444
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.3252: real time    0.3262

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.1771537E-07  (-0.1648396E-10)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882387 magnetization 

 Broyden mixing:
  rms(total) = 0.30290E-06    rms(broyden)= 0.30286E-06
  rms(prec ) = 0.31503E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6709
  9.3058  8.9082  6.4246  4.8005  3.6681  2.8194  2.5345  2.5345  2.2573  1.9232
  1.3889  1.3889  1.2711  1.2711  1.1520  1.1520  1.0935  1.0935  0.9576  0.9576
  0.9284  0.9284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.78699781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850607
  PAW double counting   =      1747.27240819    -1751.52619001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.60069200
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194794 eV

  energy without entropy =      -40.92194794  energy(sigma->0) =      -40.92194794


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




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


    POTLOK:  cpu time    0.0727: real time    0.0732
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2035: real time    0.2043
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2780: real time    0.2793

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.2296701E-08  (-0.1379975E-11)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882387 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.81853416
  Ewald energy   TEWEN  =      7963.61586718
  -Hartree energ DENC   =     -8670.78701420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850603
  PAW double counting   =      1747.27239822    -1751.52618005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.60067557
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194794 eV

  energy without entropy =      -40.92194794  energy(sigma->0) =      -40.92194794


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




 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 -60.3365       2 -60.3365       3 -41.0084       4 -41.0084       5 -73.1157
       6 -73.1157
 
 
 
 E-fermi :  -3.8833     XC(G=0):  -1.7071     alpha+bet : -1.4031


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1931      2.00000
      2     -20.9884      2.00000
      3     -18.1458      2.00000
      4     -13.7025      2.00000
      5     -11.3349      2.00000
      6     -10.1298      2.00000
      7      -8.9910      2.00000
      8      -6.9501      2.00000
      9      -4.9141      2.00000
     10      -4.0111      2.00000
     11       0.2453      0.00000
     12       0.4327      0.00000
     13       1.1861      0.00000
     14       1.3641      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7977      2.00000
      2     -20.6846      2.00000
      3     -17.8523      2.00000
      4     -13.3106      2.00000
      5     -11.8512      2.00000
      6     -11.1344      2.00000
      7      -9.2470      2.00000
      8      -8.4456      2.00000
      9      -4.9346      2.00000
     10      -3.9320      2.00000
     11       0.7126      0.00000
     12       0.7871      0.00000
     13       1.7208      0.00000
     14       1.9020      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6296      2.00000
      2     -19.9942      2.00000
      3     -17.2612      2.00000
      4     -14.4285      2.00000
      5     -12.1731      2.00000
      6     -11.8798      2.00000
      7     -10.6748      2.00000
      8      -9.6439      2.00000
      9      -5.1445      2.00000
     10      -4.1303      2.00000
     11       0.9968      0.00000
     12       1.9485      0.00000
     13       2.0246      0.00000
     14       3.3306      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.7733      2.00000
      2     -20.6180      2.00000
      3     -16.6819      2.00000
      4     -14.5909      2.00000
      5     -14.2276      2.00000
      6     -12.4240      2.00000
      7     -10.6110      2.00000
      8      -9.5273      2.00000
      9      -5.5007      2.00000
     10      -4.9264      2.00000
     11       1.6221      0.00000
     12       3.4515      0.00000
     13       3.8104      0.00000
     14       4.6256      0.00000

 k-point     5 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.7728      2.00000
      2     -22.6128      2.00000
      3     -16.3342      2.00000
      4     -12.8982      2.00000
      5     -12.3344      2.00000
      6      -9.7774      2.00000
      7      -8.9147      2.00000
      8      -7.5870      2.00000
      9      -5.4589      2.00000
     10      -4.5533      2.00000
     11       0.6648      0.00000
     12       0.8560      0.00000
     13       1.7574      0.00000
     14       1.9220      0.00000

 k-point     6 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.3807      2.00000
      2     -22.2616      2.00000
      3     -16.1366      2.00000
      4     -12.5652      2.00000
      5     -12.1954      2.00000
      6     -11.4091      2.00000
      7      -9.4089      2.00000
      8      -8.7577      2.00000
      9      -5.2820      2.00000
     10      -4.4738      2.00000
     11       1.1518      0.00000
     12       1.1859      0.00000
     13       2.2877      0.00000
     14       2.4717      0.00000

 k-point     7 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.2264      2.00000
      2     -21.3015      2.00000
      3     -16.3562      2.00000
      4     -13.5449      2.00000
      5     -13.2494      2.00000
      6     -11.4383      2.00000
      7     -10.7346      2.00000
      8      -9.3435      2.00000
      9      -5.2130      2.00000
     10      -4.6450      2.00000
     11       1.2844      0.00000
     12       2.4664      0.00000
     13       2.8354      0.00000
     14       3.9150      0.00000

 k-point     8 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.4234      2.00000
      2     -20.7206      2.00000
      3     -17.5966      2.00000
      4     -15.9464      2.00000
      5     -12.8387      2.00000
      6     -11.4045      2.00000
      7     -10.1022      2.00000
      8      -9.4698      2.00000
      9      -5.6261      2.00000
     10      -5.3614      2.00000
     11       1.9696      0.00000
     12       3.6029      0.00000
     13       3.9433      0.00000
     14       4.9116      0.00000

 k-point     9 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5373      2.00000
      2     -24.5373      2.00000
      3     -14.1571      2.00000
      4     -14.1571      2.00000
      5     -10.5716      2.00000
      6     -10.5716      2.00000
      7      -8.8102      2.00000
      8      -8.8102      2.00000
      9      -5.5529      2.00000
     10      -5.5529      2.00000
     11       1.9672      0.00000
     12       1.9672      0.00000
     13       2.5485      0.00000
     14       2.5485      0.00000

 k-point    10 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.1573      2.00000
      2     -24.1573      2.00000
      3     -14.0220      2.00000
      4     -14.0220      2.00000
      5     -10.8458      2.00000
      6     -10.8458      2.00000
      7      -9.9155      2.00000
      8      -9.9155      2.00000
      9      -5.4105      2.00000
     10      -5.4105      2.00000
     11       2.3807      0.00000
     12       2.3807      0.00000
     13       2.9828      0.00000
     14       2.9828      0.00000

 k-point    11 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.0551      2.00000
      2     -23.0551      2.00000
      3     -14.9709      2.00000
      4     -14.9709      2.00000
      5     -12.0331      2.00000
      6     -12.0331      2.00000
      7      -9.6987      2.00000
      8      -9.6987      2.00000
      9      -5.3602      2.00000
     10      -5.3602      2.00000
     11       2.4188      0.00000
     12       2.4188      0.00000
     13       3.9415      0.00000
     14       3.9415      0.00000

 k-point    12 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.5089      2.00000
      2     -21.5089      2.00000
      3     -17.4367      2.00000
      4     -17.4367      2.00000
      5     -11.4106      2.00000
      6     -11.4106      2.00000
      7      -9.4080      2.00000
      8      -9.4080      2.00000
      9      -5.6633      2.00000
     10      -5.6633      2.00000
     11       2.2633      0.00000
     12       2.2633      0.00000
     13       4.2446      0.00000
     14       4.2446      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
 10.334  13.746  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.746  18.282  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.461   0.003   0.000   8.737  -0.005  -0.000
 -0.002  -0.002   0.003  -4.469  -0.000  -0.005   8.753   0.000
  0.000   0.000   0.000  -0.000  -4.470  -0.000   0.000   8.754
  0.018   0.023   8.737  -0.005  -0.000 -19.256   0.010   0.000
  0.005   0.007  -0.005   8.753   0.000   0.010 -19.288  -0.000
 -0.000  -0.000  -0.000   0.000   8.754   0.000  -0.000 -19.290
 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    0.0445: real time    0.0446
    FORLOC:  cpu time    0.0076: real time    0.0077
    FORNL :  cpu time    0.0120: real time    0.0123
    STRESS:  cpu time    0.1244: real time    0.1250
    FORCOR:  cpu time    0.0780: real time    0.0782
    FORHAR:  cpu time    0.0230: real time    0.0232
    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)   -0.41903

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0238: real time    0.0259

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     5.81853     5.81853     5.81853
  Ewald    8609.43667 -9223.74118  8577.91977    -0.00000     0.00000    -0.00000
  Hartree  8606.60622 -8534.42827  8598.60908    -0.00000     0.00000     0.00000
  E(xc)     -79.46340   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local  -17435.58829 17503.16304-17401.93843     0.00000    -0.00000     0.00000
  n-local   -35.76360   -43.42678   -36.18739    -0.00000     0.00000     0.22709
  augment     1.21708     2.43122     1.36898    -0.00000    -0.00000     0.00000
  Kinetic   327.26585   369.56521   333.40959     0.00000    -0.00000    -1.56410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42343    -0.06749    -0.42702     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89436    -1.03271    -0.89049     0.00000     0.00000     0.00000
  in kB      -4.68165    -5.40591    -4.66139     0.00000     0.00000     0.00000
  external pressure =       -4.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      306.07
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 32.000000000  0.000000000     0.000000000  0.031250000  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 32.000000000  4.019559860     0.420249298  0.031250000  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.213E+03 -.748E+01   -.666E-07 0.219E+03 0.933E+01   -.157E-17 -.566E+01 -.177E+01   -.166E-14 -.748E-07 0.316E-06
   0.529E-07 0.213E+03 -.748E+01   0.666E-07 -.219E+03 0.933E+01   -.233E-17 0.566E+01 -.177E+01   -.528E-16 0.748E-07 0.316E-06
   0.637E-10 -.171E+03 -.102E+02   -.141E-08 0.176E+03 0.114E+02   0.604E-19 -.526E+01 -.129E+01   -.204E-15 0.791E-06 0.207E-06
   0.222E-07 0.171E+03 -.102E+02   0.141E-08 -.176E+03 0.114E+02   -.915E-19 0.526E+01 -.129E+01   0.247E-15 -.791E-06 0.207E-06
   0.165E-08 -.221E+03 0.131E+02   -.701E-07 0.244E+03 -.208E+02   -.211E-17 -.239E+02 0.769E+01   -.333E-14 0.148E-06 -.326E-06
   0.167E-06 0.221E+03 0.131E+02   0.701E-07 -.244E+03 -.208E+02   0.280E-17 0.239E+02 0.769E+01   0.530E-14 -.148E-06 -.325E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.714E-14 0.284E-13 -.711E-14   -.323E-17 0.355E-14 0.927E+01   0.302E-15 0.701E-12 0.396E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553         0.000000      0.156613      0.072941
      1.18977     31.61557      0.33575        -0.000000     -0.156613      0.072941
      0.00000      1.47913      2.60717         0.000000     -0.325769     -0.073483
      1.18977     30.52087      0.59739         0.000000      0.325769     -0.073483
      0.00000      0.28453      0.86320        -0.000000     -0.231613      0.000543
      1.18977     31.71547      2.87298        -0.000000      0.231613      0.000543
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000065


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34098015 eV

  energy  without entropy=      -41.34098015  energy(sigma->0) =      -41.34098015
  enthalpy is  TOTEN    =       -41.34078911 eV   P V=        0.00019103



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


    POTLOK:  cpu time    0.0756: real time    0.0758


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


     LOOP+:  cpu time   10.0391: real time   10.0927
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    54383. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4780. kBytes
   fftplans  :       6067. kBytes
   grid      :      10845. kBytes
   one-center:          3. kBytes
   wavefun   :       2688. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.971
                            User time (sec):       10.538
                          System time (sec):        0.433
                         Elapsed time (sec):       11.073
  
                   Maximum memory used (kb):       96792.
                   Average memory used (kb):           0.
  
                          Minor page faults:        33969
                          Major page faults:            0
                 Voluntary context switches:         1430
