 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:12:09
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


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

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

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


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


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


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   179.999999     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     12 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.166667  0.000000  0.000000      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.166667  0.000000  0.250000      4.000000
  0.333333  0.000000  0.250000      4.000000
  0.500000  0.000000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.166667  0.000000  0.500000      2.000000
  0.333333  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.070042  0.000000  0.000000      2.000000
  0.140083  0.000000  0.000000      2.000000
  0.210125  0.000000  0.000000      1.000000
  0.000000  0.000000  0.062196      2.000000
  0.070042  0.000000  0.062196      4.000000
  0.140083  0.000000  0.062196      4.000000
  0.210125  0.000000  0.062196      2.000000
  0.000000  0.000000  0.124392      1.000000
  0.070042  0.000000  0.124392      2.000000
  0.140083  0.000000  0.124392      2.000000
  0.210125  0.000000  0.124392      1.000000
 


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




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

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   5.49 69.19  9.27*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.129E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


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

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.042
   0.07004155  0.00000000  0.00000000       0.083
   0.14008310  0.00000000  0.00000000       0.083
   0.21012465  0.00000000  0.00000000       0.042
   0.00000000  0.00000000  0.06219586       0.083
   0.07004155  0.00000000  0.06219586       0.167
   0.14008310  0.00000000  0.06219586       0.167
   0.21012465  0.00000000  0.06219586       0.083
   0.00000000  0.00000000  0.12439173       0.042
   0.07004155  0.00000000  0.12439173       0.083
   0.14008310  0.00000000  0.12439173       0.083
   0.21012465  0.00000000  0.12439173       0.042
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.042
   0.16666667  0.00000000  0.00000000       0.083
   0.33333333  0.00000000  0.00000000       0.083
   0.50000000  0.00000000  0.00000000       0.042
   0.00000000  0.00000000  0.25000000       0.083
   0.16666667  0.00000000  0.25000000       0.167
   0.33333333  0.00000000  0.25000000       0.167
   0.50000000  0.00000000  0.25000000       0.083
   0.00000000  0.00000000  0.50000000       0.042
   0.16666667  0.00000000  0.50000000       0.083
   0.33333333  0.00000000  0.50000000       0.083
   0.50000000  0.00000000  0.50000000       0.042
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.01281426  0.58353001
   0.50000000  0.98718574  0.08353001
   0.00000000  0.04930434  0.64862001
   0.50000000  0.95069566  0.14862001
   0.00000000  0.00948422  0.21475001
   0.50000000  0.99051578  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 29.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 28.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 29.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14815
 k-point  2 :   0.1667 0.0000 0.0000  plane waves:   14795
 k-point  3 :   0.3333 0.0000 0.0000  plane waves:   14715
 k-point  4 :   0.5000 0.0000 0.0000  plane waves:   14682
 k-point  5 :   0.0000 0.0000 0.2500  plane waves:   14807
 k-point  6 :   0.1667 0.0000 0.2500  plane waves:   14790
 k-point  7 :   0.3333 0.0000 0.2500  plane waves:   14716
 k-point  8 :   0.5000 0.0000 0.2500  plane waves:   14596
 k-point  9 :   0.0000 0.0000 0.5000  plane waves:   14818
 k-point 10 :   0.1667 0.0000 0.5000  plane waves:   14790
 k-point 11 :   0.3333 0.0000 0.5000  plane waves:   14730
 k-point 12 :   0.5000 0.0000 0.5000  plane waves:   14584

 maximum and minimum number of plane-waves per node :      1875     1812

 maximum number of plane-waves:     14818
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   69   IZMAX=    9
   IXMIN=   -5   IYMIN=  -69   IZMIN=   -9


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


 total amount of memory used by VASP MPI-rank0    52744. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4454. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       2505. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =139   NGZ = 19
  (NGX  = 48   NGY  =560   NGZ  = 80)
  gives a total of  29051 points

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


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


 Maximum index for augmentation-charges          806 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0785: real time    0.0858
    SETDIJ:  cpu time    0.0006: real time    0.0007
     EDDAV:  cpu time    0.2207: real time    0.2224
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3003: real time    0.3094

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.2085648E+03  (-0.8405476E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00060360
  eigenvalues    EBANDS =       -73.25042952
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       208.56479296 eV

  energy without entropy =      208.56539655  energy(sigma->0) =      208.56509475


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




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


     EDDAV:  cpu time    0.3073: real time    0.3081
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3074: real time    0.3082

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.2182552E+03  (-0.1966057E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -291.50619747
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.69037140 eV

  energy without entropy =       -9.69037140  energy(sigma->0) =       -9.69037140


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




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


     EDDAV:  cpu time    0.2207: real time    0.2214
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2209: real time    0.2215

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.3238269E+02  (-0.3232986E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -323.88888349
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.07305741 eV

  energy without entropy =      -42.07305741  energy(sigma->0) =      -42.07305741


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




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


     EDDAV:  cpu time    0.2708: real time    0.2715
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2709: real time    0.2717

 eigenvalue-minimisations  :   482
 total energy-change (2. order) :-0.9037414E+00  (-0.9008038E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.79262486
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97679879 eV

  energy without entropy =      -42.97679879  energy(sigma->0) =      -42.97679879


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




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


     EDDAV:  cpu time    0.2581: real time    0.2591
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0448: real time    0.0451
    MIXING:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3070: real time    0.3088

 eigenvalue-minimisations  :   446
 total energy-change (2. order) :-0.1772783E-01  (-0.1769822E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7702917 magnetization 

 Broyden mixing:
  rms(total) = 0.10401E+01    rms(broyden)= 0.10401E+01
  rms(prec ) = 0.10662E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.81035269
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99452662 eV

  energy without entropy =      -42.99452662  energy(sigma->0) =      -42.99452662


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




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


    POTLOK:  cpu time    0.0646: real time    0.0649
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2668: real time    0.2675
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0465: real time    0.0466
    MIXING:  cpu time    0.0038: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3831: real time    0.3846

 eigenvalue-minimisations  :   486
 total energy-change (2. order) : 0.1644000E+01  (-0.3159089E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7055753 magnetization 

 Broyden mixing:
  rms(total) = 0.55218E+00    rms(broyden)= 0.55218E+00
  rms(prec ) = 0.56300E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6438
  1.6438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8002.75491367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52982180
  PAW double counting   =       988.80963519     -992.72946600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -298.28633010
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35052641 eV

  energy without entropy =      -41.35052641  energy(sigma->0) =      -41.35052641


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




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


    POTLOK:  cpu time    0.0631: real time    0.0635
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2475: real time    0.2481
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3576: real time    0.3588

 eigenvalue-minimisations  :   462
 total energy-change (2. order) : 0.3931369E+00  (-0.7299999E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6904665 magnetization 

 Broyden mixing:
  rms(total) = 0.21202E+00    rms(broyden)= 0.21202E+00
  rms(prec ) = 0.21519E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7694
  1.1798  2.3589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8022.32732800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49362288
  PAW double counting   =      1437.35414111    -1441.53908065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.01947126
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.95738955 eV

  energy without entropy =      -40.95738955  energy(sigma->0) =      -40.95738955


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




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


    POTLOK:  cpu time    0.0633: real time    0.0637
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2530: real time    0.2537
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3634: real time    0.3647

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.3325432E-01  (-0.9800592E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6896368 magnetization 

 Broyden mixing:
  rms(total) = 0.55670E-01    rms(broyden)= 0.55670E-01
  rms(prec ) = 0.57873E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7505
  1.1170  2.3500  1.7845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8031.30661032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86122100
  PAW double counting   =      1710.84788111    -1715.12276043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.28459296
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92413523 eV

  energy without entropy =      -40.92413523  energy(sigma->0) =      -40.92413523


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




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


    POTLOK:  cpu time    0.0628: real time    0.0632
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.2620: real time    0.2626
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3724: real time    0.3736

 eigenvalue-minimisations  :   490
 total energy-change (2. order) : 0.4406403E-02  (-0.1310888E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6892390 magnetization 

 Broyden mixing:
  rms(total) = 0.11879E-01    rms(broyden)= 0.11879E-01
  rms(prec ) = 0.15742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6374
  2.4606  1.0789  1.0789  1.9314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8033.80549436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85897699
  PAW double counting   =      1743.12876071    -1747.38865073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.79404780
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91972883 eV

  energy without entropy =      -40.91972883  energy(sigma->0) =      -40.91972883


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




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


    POTLOK:  cpu time    0.0629: real time    0.0633
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    0.2693: real time    0.2700
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0437: real time    0.0438
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3818: real time    0.3830

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.1212179E-02  (-0.8840560E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890836 magnetization 

 Broyden mixing:
  rms(total) = 0.70190E-02    rms(broyden)= 0.70190E-02
  rms(prec ) = 0.10845E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6901
  2.3538  2.3538  1.0266  1.2325  1.4838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8035.78915474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87612435
  PAW double counting   =      1752.61663907    -1756.87504014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.82781155
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91851665 eV

  energy without entropy =      -40.91851665  energy(sigma->0) =      -40.91851665


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




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


    POTLOK:  cpu time    0.0653: real time    0.0656
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2437: real time    0.2446
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3557: real time    0.3570

 eigenvalue-minimisations  :   450
 total energy-change (2. order) : 0.6404521E-03  (-0.1553788E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890673 magnetization 

 Broyden mixing:
  rms(total) = 0.46829E-02    rms(broyden)= 0.46828E-02
  rms(prec ) = 0.69462E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7440
  3.0146  2.5698  1.6867  1.0347  1.0793  1.0793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8038.97692601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88999552
  PAW double counting   =      1747.87131971    -1752.12673375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.65625802
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91787619 eV

  energy without entropy =      -40.91787619  energy(sigma->0) =      -40.91787619


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




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


    POTLOK:  cpu time    0.0645: real time    0.0649
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2385: real time    0.2392
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3498: real time    0.3511

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7152088E-04  (-0.5998437E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884802 magnetization 

 Broyden mixing:
  rms(total) = 0.26983E-02    rms(broyden)= 0.26983E-02
  rms(prec ) = 0.40747E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9597
  4.0042  2.6415  2.1109  1.8196  1.0995  1.0995  0.9427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8041.29402578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90571824
  PAW double counting   =      1749.61325587    -1753.86807775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.35554466
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91794772 eV

  energy without entropy =      -40.91794772  energy(sigma->0) =      -40.91794772


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




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


    POTLOK:  cpu time    0.0637: real time    0.0641
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2367: real time    0.2373
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3483: real time    0.3494

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.6943646E-03  (-0.1880748E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884409 magnetization 

 Broyden mixing:
  rms(total) = 0.15899E-02    rms(broyden)= 0.15899E-02
  rms(prec ) = 0.21608E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1038
  5.5292  2.4912  2.4912  0.9415  1.5334  1.5334  1.1554  1.1554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8043.10905481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90841961
  PAW double counting   =      1747.43387352    -1751.68753590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.54507088
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91864208 eV

  energy without entropy =      -40.91864208  energy(sigma->0) =      -40.91864208


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




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


    POTLOK:  cpu time    0.0641: real time    0.0645
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.2293: real time    0.2299
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3418: real time    0.3430

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4092559E-03  (-0.8828792E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884284 magnetization 

 Broyden mixing:
  rms(total) = 0.74967E-03    rms(broyden)= 0.74966E-03
  rms(prec ) = 0.10535E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2806
  7.0271  3.0497  2.3999  2.1760  1.5553  0.9519  1.1185  1.1233  1.1233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.07156607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91092330
  PAW double counting   =      1747.28321030    -1751.53754297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.58480227
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91905134 eV

  energy without entropy =      -40.91905134  energy(sigma->0) =      -40.91905134


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




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


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.2343: real time    0.2350
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3455: real time    0.3468

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3190297E-03  (-0.2859305E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884177 magnetization 

 Broyden mixing:
  rms(total) = 0.45499E-03    rms(broyden)= 0.45499E-03
  rms(prec ) = 0.58934E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3851
  7.2241  3.9596  2.5846  2.1118  2.1118  1.5918  1.1440  1.1440  0.9504  1.0291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.37479876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90927605
  PAW double counting   =      1747.18868914    -1751.44299154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.28027162
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91937037 eV

  energy without entropy =      -40.91937037  energy(sigma->0) =      -40.91937037


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




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


    POTLOK:  cpu time    0.0625: real time    0.0629
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2302: real time    0.2308
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3409: real time    0.3421

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2477867E-03  (-0.2983011E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884011 magnetization 

 Broyden mixing:
  rms(total) = 0.24145E-03    rms(broyden)= 0.24145E-03
  rms(prec ) = 0.28775E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4283
  7.9440  4.5624  2.7219  2.5823  2.0191  1.4858  1.1413  1.1413  1.2019  0.9822
  0.9296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.49275405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90930352
  PAW double counting   =      1747.60505887    -1751.85918290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.16276996
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91961815 eV

  energy without entropy =      -40.91961815  energy(sigma->0) =      -40.91961815


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




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


    POTLOK:  cpu time    0.0624: real time    0.0628
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2341: real time    0.2347
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3441: real time    0.3453

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.5513528E-04  (-0.4954466E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6883963 magnetization 

 Broyden mixing:
  rms(total) = 0.14065E-03    rms(broyden)= 0.14065E-03
  rms(prec ) = 0.17069E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4491
  8.1054  5.1300  2.8287  2.5535  1.9740  1.9740  1.4680  1.1534  1.1534  0.9437
  0.9961  1.1096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.53632327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90932556
  PAW double counting   =      1747.41516181    -1751.66923588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.11932789
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91967329 eV

  energy without entropy =      -40.91967329  energy(sigma->0) =      -40.91967329


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




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


    POTLOK:  cpu time    0.0639: real time    0.0643
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2443: real time    0.2449
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0039: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3552: real time    0.3564

 eigenvalue-minimisations  :   442
 total energy-change (2. order) :-0.2984645E-04  (-0.2299482E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884054 magnetization 

 Broyden mixing:
  rms(total) = 0.53673E-04    rms(broyden)= 0.53672E-04
  rms(prec ) = 0.78715E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4445
  8.0989  5.7213  2.9341  2.5961  2.5961  1.9509  1.4412  1.1527  1.1527  1.1825
  1.0800  0.9406  0.9308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.55543568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90915000
  PAW double counting   =      1747.38652458    -1751.64066221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.10000619
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91970313 eV

  energy without entropy =      -40.91970313  energy(sigma->0) =      -40.91970313


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




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


    POTLOK:  cpu time    0.0645: real time    0.0650
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2263: real time    0.2270
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0433: real time    0.0434
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.3400: real time    0.3412

 eigenvalue-minimisations  :   394
 total energy-change (2. order) :-0.1382193E-04  (-0.9268546E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884036 magnetization 

 Broyden mixing:
  rms(total) = 0.42028E-04    rms(broyden)= 0.42028E-04
  rms(prec ) = 0.55832E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4872
  8.1925  6.1481  3.5566  2.7387  2.5092  1.9116  1.9116  1.4799  1.1592  1.1592
  0.9479  0.9911  1.0575  1.0575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56601347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90914992
  PAW double counting   =      1747.36691483    -1751.62108258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08941202
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91971696 eV

  energy without entropy =      -40.91971696  energy(sigma->0) =      -40.91971696


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




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


    POTLOK:  cpu time    0.0632: real time    0.0636
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.2319: real time    0.2325
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0435: real time    0.0436
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3455: real time    0.3465

 eigenvalue-minimisations  :   358
 total energy-change (2. order) :-0.7748067E-05  (-0.4652951E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884012 magnetization 

 Broyden mixing:
  rms(total) = 0.19419E-04    rms(broyden)= 0.19419E-04
  rms(prec ) = 0.27017E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5278
  8.2139  6.6805  4.2721  2.8502  2.4635  2.4635  1.8868  1.4632  1.1514  1.1514
  1.1686  1.1686  0.9512  1.0162  1.0162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57884311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90915682
  PAW double counting   =      1747.36038230    -1751.61452301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.07662407
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91972470 eV

  energy without entropy =      -40.91972470  energy(sigma->0) =      -40.91972470


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




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


    POTLOK:  cpu time    0.0660: real time    0.0663
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1978: real time    0.1983
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3107: real time    0.3118

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.2562587E-05  (-0.6185742E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884014 magnetization 

 Broyden mixing:
  rms(total) = 0.11735E-04    rms(broyden)= 0.11735E-04
  rms(prec ) = 0.15512E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6109
  8.3144  7.2861  4.8512  3.0846  2.5370  2.5370  2.2641  1.9193  1.4460  1.1460
  1.1460  1.1611  1.1611  0.9602  0.9602  1.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.58461354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90913743
  PAW double counting   =      1747.37590167    -1751.63003180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.07084740
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91972727 eV

  energy without entropy =      -40.91972727  energy(sigma->0) =      -40.91972727


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




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


    POTLOK:  cpu time    0.0639: real time    0.0643
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.1954: real time    0.1959
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3076: real time    0.3086

 eigenvalue-minimisations  :   306
 total energy-change (2. order) :-0.1505927E-05  (-0.1061326E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884014 magnetization 

 Broyden mixing:
  rms(total) = 0.42640E-05    rms(broyden)= 0.42639E-05
  rms(prec ) = 0.55324E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6577
  8.4112  8.0586  5.4095  3.5992  2.8039  2.3688  2.3688  1.8820  1.4011  1.4011
  1.1472  1.1472  1.1384  1.1384  0.9495  0.9553  1.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.58834056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90914910
  PAW double counting   =      1747.37415372    -1751.62829257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.06712483
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91972877 eV

  energy without entropy =      -40.91972877  energy(sigma->0) =      -40.91972877


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




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


    POTLOK:  cpu time    0.0641: real time    0.0645
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.1902: real time    0.1908
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3023: real time    0.3035

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.3502835E-06  (-0.2889978E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884014 magnetization 

 Broyden mixing:
  rms(total) = 0.33582E-05    rms(broyden)= 0.33582E-05
  rms(prec ) = 0.36962E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7307
  8.6327  8.6327  5.6373  4.0770  2.7935  2.5713  2.5713  2.3199  1.8990  1.4536
  1.1453  1.1453  1.1800  1.1800  1.0375  0.9512  0.9624  0.9624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.58987080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90915561
  PAW double counting   =      1747.37698501    -1751.63112372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.06560159
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91972912 eV

  energy without entropy =      -40.91972912  energy(sigma->0) =      -40.91972912


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




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


    POTLOK:  cpu time    0.0644: real time    0.0648
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1917: real time    0.1921
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3040: real time    0.3050

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.1506669E-06  (-0.1247404E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884014 magnetization 

 Broyden mixing:
  rms(total) = 0.12472E-05    rms(broyden)= 0.12472E-05
  rms(prec ) = 0.13273E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6876
  9.2991  8.3413  5.8269  4.2057  2.8977  2.7151  2.4448  2.1019  1.8182  1.4911
  1.4911  1.1490  1.1490  1.1391  1.1391  0.9849  0.9849  0.9430  0.9430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.58975099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90914977
  PAW double counting   =      1747.37511642    -1751.62925440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.06571645
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91972927 eV

  energy without entropy =      -40.91972927  energy(sigma->0) =      -40.91972927


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




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


    POTLOK:  cpu time    0.0643: real time    0.0647
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2048: real time    0.2053
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3173: real time    0.3184

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.1759349E-07  (-0.1145210E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884015 magnetization 

 Broyden mixing:
  rms(total) = 0.91075E-06    rms(broyden)= 0.91075E-06
  rms(prec ) = 0.94955E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6904
  9.4207  8.3160  5.9258  4.2857  3.0685  2.7158  2.4517  2.4517  2.0484  1.6107
  1.6107  1.4032  1.1467  1.1467  1.1463  1.1463  1.0216  0.9705  0.9705  0.9513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.58972358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90914925
  PAW double counting   =      1747.37328352    -1751.62742199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.06574287
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91972929 eV

  energy without entropy =      -40.91972929  energy(sigma->0) =      -40.91972929


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




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


    POTLOK:  cpu time    0.0651: real time    0.0655
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1911: real time    0.1925
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.3045: real time    0.3064

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.1026115E-07  (-0.7202905E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884014 magnetization 

 Broyden mixing:
  rms(total) = 0.23323E-06    rms(broyden)= 0.23322E-06
  rms(prec ) = 0.24955E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6439
  9.4729  8.3264  5.9365  4.4438  3.3829  2.7807  2.5147  2.5147  1.9615  1.7766
  1.4851  1.4851  1.1482  1.1482  1.1536  1.1536  1.0038  1.0038  0.9496  0.9397
  0.9397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.58981953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90915038
  PAW double counting   =      1747.37382022    -1751.62795840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.06564834
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91972930 eV

  energy without entropy =      -40.91972930  energy(sigma->0) =      -40.91972930


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




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


    POTLOK:  cpu time    0.0659: real time    0.0665
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2015: real time    0.2021
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2693: real time    0.2706

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.1484068E-08  (-0.1082467E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884014 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.58976325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90914986
  PAW double counting   =      1747.37400265    -1751.62814071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.06570423
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91972930 eV

  energy without entropy =      -40.91972930  energy(sigma->0) =      -40.91972930


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




 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 -60.2599       2 -60.2598       3 -40.9321       4 -40.9321       5 -73.0384
       6 -73.0384
 
 
 
 E-fermi :  -3.7670     XC(G=0):  -1.8189     alpha+bet : -1.4966


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1165      2.00000
      2     -20.9118      2.00000
      3     -18.0690      2.00000
      4     -13.6261      2.00000
      5     -11.2584      2.00000
      6     -10.0530      2.00000
      7      -8.9142      2.00000
      8      -6.8733      2.00000
      9      -4.8374      2.00000
     10      -3.9345      2.00000
     11       0.3214      0.00000
     12       0.5087      0.00000
     13       1.2757      0.00000
     14       1.4842      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5789      2.00000
      2     -20.5041      2.00000
      3     -17.6778      2.00000
      4     -13.0990      2.00000
      5     -12.2452      2.00000
      6     -11.0125      2.00000
      7      -9.2856      2.00000
      8      -8.7771      2.00000
      9      -4.8729      2.00000
     10      -3.8527      2.00000
     11       0.9507      0.00000
     12       0.9814      0.00000
     13       1.8112      0.00000
     14       2.0025      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0027      2.00000
      2     -19.8288      2.00000
      3     -17.0981      2.00000
      4     -14.6586      2.00000
      5     -12.7032      2.00000
      6     -11.5993      2.00000
      7     -11.1076      2.00000
      8      -9.4969      2.00000
      9      -5.2131      2.00000
     10      -4.2637      2.00000
     11       1.0859      0.00000
     12       2.5506      0.00000
     13       2.6986      0.00000
     14       4.1889      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.5965      2.00000
      2     -21.5965      2.00000
      3     -15.6982      2.00000
      4     -15.6982      2.00000
      5     -13.3103      2.00000
      6     -13.3103      2.00000
      7      -9.8374      2.00000
      8      -9.8374      2.00000
      9      -5.2613      2.00000
     10      -5.2613      2.00000
     11       2.6124      0.00000
     12       2.6124      0.00000
     13       4.8851      0.00000
     14       4.8851      0.00000

 k-point     5 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.6962      2.00000
      2     -22.5362      2.00000
      3     -16.2575      2.00000
      4     -12.8217      2.00000
      5     -12.2579      2.00000
      6      -9.7006      2.00000
      7      -8.8380      2.00000
      8      -7.5103      2.00000
      9      -5.3822      2.00000
     10      -4.4768      2.00000
     11       0.7408      0.00000
     12       0.9322      0.00000
     13       1.8441      0.00000
     14       2.0334      0.00000

 k-point     6 :       0.1667    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.1633      2.00000
      2     -22.0608      2.00000
      3     -16.0101      2.00000
      4     -12.4124      2.00000
      5     -12.1111      2.00000
      6     -11.7263      2.00000
      7      -9.6588      2.00000
      8      -8.8057      2.00000
      9      -5.1684      2.00000
     10      -4.3919      2.00000
     11       1.3424      0.00000
     12       1.3955      0.00000
     13       2.5253      0.00000
     14       2.6710      0.00000

 k-point     7 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.6093      2.00000
      2     -20.8593      2.00000
      3     -16.8124      2.00000
      4     -14.0683      2.00000
      5     -13.4519      2.00000
      6     -10.9209      2.00000
      7     -10.7366      2.00000
      8      -9.3982      2.00000
      9      -5.2425      2.00000
     10      -4.7637      2.00000
     11       1.4136      0.00000
     12       3.0922      0.00000
     13       3.2676      0.00000
     14       4.5803      0.00000

 k-point     8 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.3498      2.00000
      2     -21.3498      2.00000
      3     -16.9757      2.00000
      4     -16.9757      2.00000
      5     -12.0390      2.00000
      6     -12.0390      2.00000
      7      -9.5419      2.00000
      8      -9.5419      2.00000
      9      -5.5682      2.00000
     10      -5.5682      2.00000
     11       2.9030      0.00000
     12       2.9030      0.00000
     13       4.6863      0.00000
     14       4.6863      0.00000

 k-point     9 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.4606      2.00000
      2     -24.4606      2.00000
      3     -14.0805      2.00000
      4     -14.0805      2.00000
      5     -10.4950      2.00000
      6     -10.4950      2.00000
      7      -8.7334      2.00000
      8      -8.7334      2.00000
      9      -5.4763      2.00000
     10      -5.4763      2.00000
     11       2.0433      0.00000
     12       2.0433      0.00000
     13       2.6248      0.00000
     14       2.6248      0.00000

 k-point    10 :       0.1667    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.9447      2.00000
      2     -23.9447      2.00000
      3     -13.9375      2.00000
      4     -13.9375      2.00000
      5     -11.0544      2.00000
      6     -11.0544      2.00000
      7      -9.8924      2.00000
      8      -9.8924      2.00000
      9      -5.3038      2.00000
     10      -5.3038      2.00000
     11       2.5463      0.00000
     12       2.5463      0.00000
     13       3.1643      0.00000
     14       3.1643      0.00000

 k-point    11 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.4784      2.00000
      2     -22.4784      2.00000
      3     -15.7399      2.00000
      4     -15.7399      2.00000
      5     -11.8081      2.00000
      6     -11.8081      2.00000
      7      -9.4856      2.00000
      8      -9.4856      2.00000
      9      -5.3635      2.00000
     10      -5.3635      2.00000
     11       2.4131      0.00000
     12       2.4131      0.00000
     13       4.2053      0.00000
     14       4.2053      0.00000

 k-point    12 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0238      2.00000
      2     -21.0238      2.00000
      3     -17.9118      2.00000
      4     -17.9118      2.00000
      5     -11.1701      2.00000
      6     -11.1701      2.00000
      7      -9.3146      2.00000
      8      -9.3146      2.00000
      9      -5.6621      2.00000
     10      -5.6621      2.00000
     11       2.3077      0.00000
     12       2.3077      0.00000
     13       4.5402      0.00000
     14       4.5402      0.00000


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


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


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


    CHARGE:  cpu time    0.0420: real time    0.0421
    FORLOC:  cpu time    0.0072: real time    0.0072
    FORNL :  cpu time    0.0113: real time    0.0115
    STRESS:  cpu time    0.1161: real time    0.1166
    FORCOR:  cpu time    0.0713: real time    0.0717
    FORHAR:  cpu time    0.0210: real time    0.0211
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0001: real time    0.0002

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

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

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0244: real time    0.0261

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.20644     6.20644     6.20644
  Ewald    7981.31857 -8595.62282  7949.80166    -0.00000     0.00000    -0.00000
  Hartree  7980.40321 -7908.22172  7972.40826    -0.00000     0.00000     0.00000
  E(xc)     -79.46449   -80.34768   -79.46433    -0.00000     0.00000     0.00000
  Local  -16181.67022 16248.45852-16147.99697     0.00000    -0.00000     0.00000
  n-local   -35.77745   -43.43406   -36.19579    -0.00000     0.00000     0.20895
  augment     1.21793     2.43114     1.36881     0.00000     0.00000    -0.00000
  Kinetic   327.30814   369.55866   333.40383     0.00000    -0.00000    -1.42271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42344    -0.06753    -0.42703     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.88132    -1.03904    -0.89513     0.00000     0.00000     0.00000
  in kB      -4.92096    -5.80166    -4.99807     0.00000     0.00000     0.00000
  external pressure =       -5.24 kB  Pullay stress =        0.00 kB


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

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.212E+03 -.749E+01   -.666E-07 0.218E+03 0.933E+01   -.227E-17 -.567E+01 -.176E+01   -.169E-14 -.134E-05 -.816E-07
   0.529E-07 0.212E+03 -.749E+01   0.666E-07 -.218E+03 0.933E+01   -.220E-17 0.567E+01 -.176E+01   0.389E-15 0.134E-05 -.816E-07
   0.638E-10 -.170E+03 -.102E+02   -.141E-08 0.175E+03 0.114E+02   0.537E-20 -.526E+01 -.129E+01   -.436E-15 0.567E-06 0.168E-06
   0.222E-07 0.170E+03 -.102E+02   0.141E-08 -.175E+03 0.114E+02   0.282E-20 0.526E+01 -.129E+01   0.135E-15 -.567E-06 0.168E-06
   0.165E-08 -.219E+03 0.131E+02   -.701E-07 0.243E+03 -.208E+02   -.445E-18 -.239E+02 0.769E+01   -.542E-14 0.480E-06 -.528E-06
   0.167E-06 0.219E+03 0.131E+02   0.701E-07 -.243E+03 -.208E+02   0.753E-18 0.239E+02 0.769E+01   0.502E-14 -.480E-06 -.528E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.928E+01   0.118E-13 0.284E-13 -.355E-14   -.415E-17 0.000E+00 0.928E+01   -.200E-14 0.924E-13 -.883E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553         0.000000      0.152943      0.073769
      1.18977     29.61557      0.33575        -0.000000     -0.152943      0.073769
      0.00000      1.47913      2.60717        -0.000000     -0.326353     -0.073259
      1.18977     28.52087      0.59739        -0.000000      0.326353     -0.073259
      0.00000      0.28453      0.86320        -0.000000     -0.234814     -0.000510
      1.18977     29.71547      2.87298         0.000000      0.234814     -0.000510
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000078


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.33877266 eV

  energy  without entropy=      -41.33877266  energy(sigma->0) =      -41.33877266
  enthalpy is  TOTEN    =       -41.33859357 eV   P V=        0.00017909



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


    POTLOK:  cpu time    0.0762: real time    0.0764


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


     LOOP+:  cpu time    9.2276: real time    9.2780
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    52744. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4454. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       2505. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.155
                            User time (sec):        9.709
                          System time (sec):        0.446
                         Elapsed time (sec):       10.251
  
                   Maximum memory used (kb):       94048.
                   Average memory used (kb):           0.
  
                          Minor page faults:        30362
                          Major page faults:            0
                 Voluntary context switches:         1567
