 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:06:05
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.576  0.900  0.984-   5 1.12  12 1.45   9 1.47  10 1.48
   2  0.076  0.076  0.024-   6 1.12  11 1.45  10 1.47   9 1.48
   3  0.576  0.400  0.024-   7 1.12  10 1.45  11 1.47  12 1.48
   4  0.076  0.576  0.984-   8 1.12   9 1.45  12 1.47  11 1.48
   5  0.653  0.999  0.951-   1 1.12
   6  0.153  0.977  0.057-   2 1.12
   7  0.653  0.499  0.057-   3 1.12
   8  0.152  0.477  0.951-   4 1.12
   9  0.209  0.890  0.987-   4 1.45   1 1.47   2 1.48
  10  0.709  0.086  0.022-   3 1.45   2 1.47   1 1.48
  11  0.209  0.390  0.022-   2 1.45   3 1.47   4 1.48
  12  0.709  0.586  0.987-   1 1.45   4 1.47   3 1.48
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0010948181
 B/A-ratio  =     1.0768179439
 C/A-ratio  =     7.4979477778
  
  Lattice vectors:
  
 A1 = (   4.0010948181,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.3084506953,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  30.0000000000)


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  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


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  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 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
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     25 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      2.000000
  0.285714  0.000000  0.000000      2.000000
  0.428571  0.000000  0.000000      2.000000
  0.000000  0.142857  0.000000      2.000000
  0.142857  0.142857  0.000000      2.000000
  0.285714  0.142857  0.000000      2.000000
  0.428571  0.142857  0.000000      2.000000
 -0.428571  0.142857  0.000000      2.000000
 -0.285714  0.142857  0.000000      2.000000
 -0.142857  0.142857  0.000000      2.000000
  0.000000  0.285714  0.000000      2.000000
  0.142857  0.285714  0.000000      2.000000
  0.285714  0.285714  0.000000      2.000000
  0.428571  0.285714  0.000000      2.000000
 -0.428571  0.285714  0.000000      2.000000
 -0.285714  0.285714  0.000000      2.000000
 -0.142857  0.285714  0.000000      2.000000
  0.000000  0.428571  0.000000      2.000000
  0.142857  0.428571  0.000000      2.000000
  0.285714  0.428571  0.000000      2.000000
  0.428571  0.428571  0.000000      2.000000
 -0.428571  0.428571  0.000000      2.000000
 -0.285714  0.428571  0.000000      2.000000
 -0.142857  0.428571  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.035705  0.000000  0.000000      2.000000
  0.071409  0.000000  0.000000      2.000000
  0.107114  0.000000  0.000000      2.000000
  0.000000  0.033157  0.000000      2.000000
  0.035705  0.033157  0.000000      2.000000
  0.071409  0.033157  0.000000      2.000000
  0.107114  0.033157  0.000000      2.000000
 -0.107114  0.033157  0.000000      2.000000
 -0.071409  0.033157  0.000000      2.000000
 -0.035705  0.033157  0.000000      2.000000
  0.000000  0.066315  0.000000      2.000000
  0.035705  0.066315  0.000000      2.000000
  0.071409  0.066315  0.000000      2.000000
  0.107114  0.066315  0.000000      2.000000
 -0.107114  0.066315  0.000000      2.000000
 -0.071409  0.066315  0.000000      2.000000
 -0.035705  0.066315  0.000000      2.000000
  0.000000  0.099472  0.000000      2.000000
  0.035705  0.099472  0.000000      2.000000
  0.071409  0.099472  0.000000      2.000000
  0.107114  0.099472  0.000000      2.000000
 -0.107114  0.099472  0.000000      2.000000
 -0.071409  0.099472  0.000000      2.000000
 -0.035705  0.099472  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     25   k-points in BZ     NKDIM =     25   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 448000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10858
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  280
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  560
   support grid    NGXF=    80 NGYF=   80 NGZF=  560
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 15.43, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.24, 30.87, 31.03 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.   9.23  9.94 69.19*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=  -0.366E-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 =      40.0000    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 =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      43.10       290.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.697516  1.318115  6.619631  0.486529
  Thomas-Fermi vector in A             =   1.780865
 
 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            8
 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 :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.020
   0.03570451  0.00000000  0.00000000       0.041
   0.07140903  0.00000000  0.00000000       0.041
   0.10711354  0.00000000  0.00000000       0.041
   0.00000000  0.03315743  0.00000000       0.041
   0.03570451  0.03315743  0.00000000       0.041
   0.07140903  0.03315743  0.00000000       0.041
   0.10711354  0.03315743  0.00000000       0.041
  -0.10711354  0.03315743  0.00000000       0.041
  -0.07140903  0.03315743  0.00000000       0.041
  -0.03570451  0.03315743  0.00000000       0.041
   0.00000000  0.06631486  0.00000000       0.041
   0.03570451  0.06631486  0.00000000       0.041
   0.07140903  0.06631486  0.00000000       0.041
   0.10711354  0.06631486  0.00000000       0.041
  -0.10711354  0.06631486  0.00000000       0.041
  -0.07140903  0.06631486  0.00000000       0.041
  -0.03570451  0.06631486  0.00000000       0.041
   0.00000000  0.09947228  0.00000000       0.041
   0.03570451  0.09947228  0.00000000       0.041
   0.07140903  0.09947228  0.00000000       0.041
   0.10711354  0.09947228  0.00000000       0.041
  -0.10711354  0.09947228  0.00000000       0.041
  -0.07140903  0.09947228  0.00000000       0.041
  -0.03570451  0.09947228  0.00000000       0.041
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.020
   0.14285714  0.00000000  0.00000000       0.041
   0.28571429  0.00000000  0.00000000       0.041
   0.42857143  0.00000000  0.00000000       0.041
   0.00000000  0.14285714  0.00000000       0.041
   0.14285714  0.14285714  0.00000000       0.041
   0.28571429  0.14285714  0.00000000       0.041
   0.42857143  0.14285714  0.00000000       0.041
  -0.42857143  0.14285714  0.00000000       0.041
  -0.28571429  0.14285714  0.00000000       0.041
  -0.14285714  0.14285714  0.00000000       0.041
   0.00000000  0.28571429  0.00000000       0.041
   0.14285714  0.28571429  0.00000000       0.041
   0.28571429  0.28571429  0.00000000       0.041
   0.42857143  0.28571429  0.00000000       0.041
  -0.42857143  0.28571429  0.00000000       0.041
  -0.28571429  0.28571429  0.00000000       0.041
  -0.14285714  0.28571429  0.00000000       0.041
   0.00000000  0.42857143  0.00000000       0.041
   0.14285714  0.42857143  0.00000000       0.041
   0.28571429  0.42857143  0.00000000       0.041
   0.42857143  0.42857143  0.00000000       0.041
  -0.42857143  0.42857143  0.00000000       0.041
  -0.28571429  0.42857143  0.00000000       0.041
  -0.14285714  0.42857143  0.00000000       0.041
 
 position of ions in fractional coordinates (direct lattice) 
   0.57638799  0.89975267  0.98413050
   0.07647857  0.07627614  0.02432077
   0.57643398  0.39973604  0.02431133
   0.07637035  0.57629277  0.98409597
   0.65264712  0.99912273  0.95117790
   0.15310085  0.97729601  0.05730163
   0.65288155  0.49900118  0.05727493
   0.15244607  0.47729268  0.95110257
   0.20865589  0.88985398  0.98681207
   0.70874626  0.08612980  0.02164707
   0.20872537  0.38984478  0.02160153
   0.70864354  0.58614898  0.98679793
 
 position of ions in cartesian coordinates  (Angst):
   2.30618300  3.87654000 29.52391500
   0.30599800  0.32863200  0.72962300
   2.30636700  1.72224300  0.72934000
   0.30556500  2.48292900 29.52287900
   2.61130300  4.30467100 28.53533700
   0.61257100  4.21063170  1.71904900
   2.61224100  2.14992200  1.71824800
   0.60995118  2.05639200 28.53307700
   0.83485200  3.83389200 29.60436200
   2.83576100  0.37108600  0.64941200
   0.83513000  1.67962700  0.64804600
   2.83535000  2.52539400 29.60393800
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   26527
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:   26559
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:   26538
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:   26490
 k-point  5 :   0.0000 0.1429 0.0000  plane waves:   26600
 k-point  6 :   0.1429 0.1429 0.0000  plane waves:   26564
 k-point  7 :   0.2857 0.1429 0.0000  plane waves:   26540
 k-point  8 :   0.4286 0.1429 0.0000  plane waves:   26536
 k-point  9 :  -0.4286 0.1429 0.0000  plane waves:   26536
 k-point 10 :  -0.2857 0.1429 0.0000  plane waves:   26540
 k-point 11 :  -0.1429 0.1429 0.0000  plane waves:   26564
 k-point 12 :   0.0000 0.2857 0.0000  plane waves:   26616
 k-point 13 :   0.1429 0.2857 0.0000  plane waves:   26578
 k-point 14 :   0.2857 0.2857 0.0000  plane waves:   26579
 k-point 15 :   0.4286 0.2857 0.0000  plane waves:   26611
 k-point 16 :  -0.4286 0.2857 0.0000  plane waves:   26611
 k-point 17 :  -0.2857 0.2857 0.0000  plane waves:   26579
 k-point 18 :  -0.1429 0.2857 0.0000  plane waves:   26578
 k-point 19 :   0.0000 0.4286 0.0000  plane waves:   26548
 k-point 20 :   0.1429 0.4286 0.0000  plane waves:   26580
 k-point 21 :   0.2857 0.4286 0.0000  plane waves:   26583
 k-point 22 :   0.4286 0.4286 0.0000  plane waves:   26673
 k-point 23 :  -0.4286 0.4286 0.0000  plane waves:   26673
 k-point 24 :  -0.2857 0.4286 0.0000  plane waves:   26583
 k-point 25 :  -0.1429 0.4286 0.0000  plane waves:   26580

 maximum and minimum number of plane-waves per node :      3359     3277

 maximum number of plane-waves:     26673
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   69
   IXMIN=   -9   IYMIN=  -10   IZMIN=  -69


 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    91259. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      16633. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      18748. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      40.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.221
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time    0.0017: real time    0.0017


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


    POTLOK:  cpu time    0.1325: real time    0.1402
    SETDIJ:  cpu time    0.0011: real time    0.0013
     EDDAV:  cpu time    1.5475: real time    1.5581
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.6819: real time    1.7004

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4498194E+03  (-0.1699652E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00080960
  eigenvalues    EBANDS =      -108.17862640
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       449.81943858 eV

  energy without entropy =      449.82024818  energy(sigma->0) =      449.81984338


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




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


     EDDAV:  cpu time    2.2164: real time    2.2248
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    2.2167: real time    2.2251

 eigenvalue-minimisations  :  2292
 total energy-change (2. order) :-0.4467814E+03  (-0.4286750E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -554.96080175
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.03807283 eV

  energy without entropy =        3.03807283  energy(sigma->0) =        3.03807283


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




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


     EDDAV:  cpu time    1.7235: real time    1.7279
       DOS:  cpu time    0.0003: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.7238: real time    1.7281

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.8609244E+02  (-0.8587777E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -641.05324609
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.05437151 eV

  energy without entropy =      -83.05437151  energy(sigma->0) =      -83.05437151


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




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


     EDDAV:  cpu time    2.0112: real time    2.0163
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.0114: real time    2.0165

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.3196361E+01  (-0.3186074E+01)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.24960749
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25073291 eV

  energy without entropy =      -86.25073291  energy(sigma->0) =      -86.25073291


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




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


     EDDAV:  cpu time    2.0592: real time    2.0644
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0947: real time    0.0955
    MIXING:  cpu time    0.0057: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    2.1598: real time    2.1660

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.6430652E-01  (-0.6417080E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5578615 magnetization 

 Broyden mixing:
  rms(total) = 0.14702E+01    rms(broyden)= 0.14702E+01
  rms(prec ) = 0.15078E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.31391401
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31503943 eV

  energy without entropy =      -86.31503943  energy(sigma->0) =      -86.31503943


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




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


    POTLOK:  cpu time    0.1095: real time    0.1100
    SETDIJ:  cpu time    0.0022: real time    0.0023
     EDDAV:  cpu time    2.0053: real time    2.0101
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0916: real time    0.0918
    MIXING:  cpu time    0.0061: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    2.2150: real time    2.2207

 eigenvalue-minimisations  :  1964
 total energy-change (2. order) : 0.3372287E+01  (-0.6224081E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4294816 magnetization 

 Broyden mixing:
  rms(total) = 0.77780E+00    rms(broyden)= 0.77780E+00
  rms(prec ) = 0.79346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6557
  1.6557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.07214043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21669356
  PAW double counting   =      1984.61296499    -1992.47248036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.42075625
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94275200 eV

  energy without entropy =      -82.94275200  energy(sigma->0) =      -82.94275200


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




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


    POTLOK:  cpu time    0.1080: real time    0.1085
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    1.8859: real time    1.8904
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0897: real time    0.0900
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    2.0914: real time    2.0967

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.7978614E+00  (-0.1551524E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941458 magnetization 

 Broyden mixing:
  rms(total) = 0.30408E+00    rms(broyden)= 0.30408E+00
  rms(prec ) = 0.30899E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8134
  1.2283  2.3985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.56807837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22637939
  PAW double counting   =      2902.13220884    -2910.54543176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.58293515
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14489057 eV

  energy without entropy =      -82.14489057  energy(sigma->0) =      -82.14489057


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




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


    POTLOK:  cpu time    0.1077: real time    0.1083
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    1.9431: real time    1.9480
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0900: real time    0.0902
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    2.1485: real time    2.1542

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.7780415E-01  (-0.2311319E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3960217 magnetization 

 Broyden mixing:
  rms(total) = 0.76252E-01    rms(broyden)= 0.76252E-01
  rms(prec ) = 0.80141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7421
  1.1750  2.3267  1.7245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.82955802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96011146
  PAW double counting   =      3467.11517228    -3475.70644363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.79933498
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06708641 eV

  energy without entropy =      -82.06708641  energy(sigma->0) =      -82.06708641


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




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


    POTLOK:  cpu time    0.1079: real time    0.1085
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    1.9091: real time    1.9138
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0900: real time    0.0902
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    2.1147: real time    2.1202

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1061641E-01  (-0.3172379E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3940931 magnetization 

 Broyden mixing:
  rms(total) = 0.20520E-01    rms(broyden)= 0.20520E-01
  rms(prec ) = 0.26429E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6613
  2.4717  1.1117  1.1117  1.9503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.48089669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95268421
  PAW double counting   =      3508.93095729    -3517.49199953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.16018178
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05647000 eV

  energy without entropy =      -82.05647000  energy(sigma->0) =      -82.05647000


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




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


    POTLOK:  cpu time    0.1196: real time    0.1202
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    1.9844: real time    1.9895
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0923: real time    0.0925
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    2.2043: real time    2.2102

 eigenvalue-minimisations  :  1996
 total energy-change (2. order) : 0.3862472E-02  (-0.2692227E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938536 magnetization 

 Broyden mixing:
  rms(total) = 0.11170E-01    rms(broyden)= 0.11170E-01
  rms(prec ) = 0.17191E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6857
  2.3157  2.3157  1.0524  1.3723  1.3723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.49551290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99353083
  PAW double counting   =      3533.63732382    -3542.19423512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.18668065
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05260753 eV

  energy without entropy =      -82.05260753  energy(sigma->0) =      -82.05260753


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




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


    POTLOK:  cpu time    0.1085: real time    0.1091
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    1.8146: real time    1.8192
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0926: real time    0.0928
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    2.0248: real time    2.0301

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1945006E-02  (-0.3479265E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942705 magnetization 

 Broyden mixing:
  rms(total) = 0.85954E-02    rms(broyden)= 0.85954E-02
  rms(prec ) = 0.12045E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7582
  3.1276  2.5583  1.7173  1.0482  1.0489  1.0489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.38983160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01924123
  PAW double counting   =      3520.33956737    -3528.89091440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.32169160
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05066252 eV

  energy without entropy =      -82.05066252  energy(sigma->0) =      -82.05066252


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




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


    POTLOK:  cpu time    0.1088: real time    0.1093
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    1.8368: real time    1.8412
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0900: real time    0.0902
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    2.0448: real time    2.0499

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) : 0.2512547E-03  (-0.1757284E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929112 magnetization 

 Broyden mixing:
  rms(total) = 0.44052E-02    rms(broyden)= 0.44052E-02
  rms(prec ) = 0.64715E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9423
  3.9132  2.6845  1.8947  1.8947  0.9539  1.1278  1.1278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.33735136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06076952
  PAW double counting   =      3524.34749497    -3532.89808885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.41620203
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05041127 eV

  energy without entropy =      -82.05041127  energy(sigma->0) =      -82.05041127


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




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


    POTLOK:  cpu time    0.1103: real time    0.1110
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    1.7363: real time    1.7405
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0916: real time    0.0919
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.9455: real time    1.9507

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) :-0.1435890E-02  (-0.5737004E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926394 magnetization 

 Broyden mixing:
  rms(total) = 0.32735E-02    rms(broyden)= 0.32735E-02
  rms(prec ) = 0.40446E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0407
  5.3813  2.4568  2.4568  1.7079  0.9409  1.1685  1.1066  1.1066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.35170253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06489960
  PAW double counting   =      3520.26347996    -3528.81108107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.41040960
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05184716 eV

  energy without entropy =      -82.05184716  energy(sigma->0) =      -82.05184716


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




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


    POTLOK:  cpu time    0.1095: real time    0.1101
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    1.7374: real time    1.7417
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0919: real time    0.0921
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    1.9473: real time    1.9524

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.7112786E-03  (-0.1623635E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926794 magnetization 

 Broyden mixing:
  rms(total) = 0.14969E-02    rms(broyden)= 0.14969E-02
  rms(prec ) = 0.20128E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2221
  6.5654  3.0301  2.2757  2.2757  1.4768  1.1577  1.1577  0.9591  1.1010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.26077909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07063501
  PAW double counting   =      3520.60468564    -3529.15362996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.50643653
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05255844 eV

  energy without entropy =      -82.05255844  energy(sigma->0) =      -82.05255844


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




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


    POTLOK:  cpu time    0.1084: real time    0.1090
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    1.6737: real time    1.6779
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0898: real time    0.0900
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    1.8802: real time    1.8853

 eigenvalue-minimisations  :  1588
 total energy-change (2. order) :-0.8560798E-03  (-0.1048421E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927412 magnetization 

 Broyden mixing:
  rms(total) = 0.89238E-03    rms(broyden)= 0.89238E-03
  rms(prec ) = 0.10855E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2243
  7.1877  3.3558  2.5093  2.0330  1.7112  1.1495  1.1495  1.2045  0.9518  0.9906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.26812990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06699572
  PAW double counting   =      3520.27506020    -3528.82447179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.49583525
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05341452 eV

  energy without entropy =      -82.05341452  energy(sigma->0) =      -82.05341452


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




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


    POTLOK:  cpu time    0.1099: real time    0.1105
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    1.7517: real time    1.7559
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0917: real time    0.0920
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    1.9614: real time    1.9664

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3502951E-03  (-0.2180612E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926847 magnetization 

 Broyden mixing:
  rms(total) = 0.65415E-03    rms(broyden)= 0.65415E-03
  rms(prec ) = 0.76882E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3622
  7.7557  4.1418  2.5663  2.5663  2.0486  1.5790  1.1541  1.1541  1.0621  1.0352
  0.9212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.54886190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06822288
  PAW double counting   =      3520.79316893    -3529.34270426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.21655695
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05376481 eV

  energy without entropy =      -82.05376481  energy(sigma->0) =      -82.05376481


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




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


    POTLOK:  cpu time    0.1097: real time    0.1102
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    1.6079: real time    1.6117
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0900: real time    0.0902
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.8152: real time    1.8198

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) :-0.3438782E-03  (-0.6087490E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926203 magnetization 

 Broyden mixing:
  rms(total) = 0.44218E-03    rms(broyden)= 0.44217E-03
  rms(prec ) = 0.48233E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3590
  7.9110  4.9146  2.7678  2.5486  1.8631  1.4783  1.4783  1.1738  1.1738  0.9493
  1.0246  1.0246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.68663661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06786890
  PAW double counting   =      3520.76240179    -3529.31118927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07951998
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05410869 eV

  energy without entropy =      -82.05410869  energy(sigma->0) =      -82.05410869


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




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


    POTLOK:  cpu time    0.1069: real time    0.1075
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    1.7603: real time    1.7648
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0900: real time    0.0903
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.9662: real time    1.9715

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) :-0.5671472E-04  (-0.5871749E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926608 magnetization 

 Broyden mixing:
  rms(total) = 0.12316E-03    rms(broyden)= 0.12316E-03
  rms(prec ) = 0.17139E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3562
  8.1451  5.1497  2.8567  2.5893  1.9602  1.9602  1.2875  1.2875  1.1864  1.1864
  1.0976  0.9439  0.9797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.74535941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06765597
  PAW double counting   =      3520.73544656    -3529.28440498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.02047003
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05416540 eV

  energy without entropy =      -82.05416540  energy(sigma->0) =      -82.05416540


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




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


    POTLOK:  cpu time    0.1082: real time    0.1088
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    1.6409: real time    1.6450
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0905: real time    0.0907
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    1.8499: real time    1.8547

 eigenvalue-minimisations  :  1564
 total energy-change (2. order) :-0.4755730E-04  (-0.3688014E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926531 magnetization 

 Broyden mixing:
  rms(total) = 0.77669E-04    rms(broyden)= 0.77669E-04
  rms(prec ) = 0.10886E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3520
  8.0405  5.7865  2.9721  2.5845  2.4656  1.9470  1.5558  1.1864  1.1864  0.9384
  1.0350  1.0350  1.0977  1.0977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.76548527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06732351
  PAW double counting   =      3520.68347005    -3529.23246790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.00001984
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05421296 eV

  energy without entropy =      -82.05421296  energy(sigma->0) =      -82.05421296


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




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


    POTLOK:  cpu time    0.1087: real time    0.1092
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    1.7441: real time    1.7486
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0900: real time    0.0902
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.9526: real time    1.9577

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1945358E-04  (-0.1059861E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926598 magnetization 

 Broyden mixing:
  rms(total) = 0.69862E-04    rms(broyden)= 0.69862E-04
  rms(prec ) = 0.86434E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3678
  8.1240  6.1025  3.4345  2.7922  2.4518  1.9246  1.6128  1.3808  1.3808  1.1547
  1.1547  1.0893  0.9613  0.9613  0.9911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.79468231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06733061
  PAW double counting   =      3520.67353063    -3529.22259546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.97078237
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423242 eV

  energy without entropy =      -82.05423242  energy(sigma->0) =      -82.05423242


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




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


    POTLOK:  cpu time    0.1091: real time    0.1097
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    1.5281: real time    1.5318
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0898: real time    0.0901
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    1.7360: real time    1.7405

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1348900E-04  (-0.6537601E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926539 magnetization 

 Broyden mixing:
  rms(total) = 0.27279E-04    rms(broyden)= 0.27278E-04
  rms(prec ) = 0.38467E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4234
  8.0987  6.8672  4.2609  2.8410  2.4784  2.1551  1.9797  1.4712  1.2237  1.2237
  1.1282  1.1282  1.0172  1.0172  0.9419  0.9419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.81554438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06733350
  PAW double counting   =      3520.65862658    -3529.20766214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94996594
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424590 eV

  energy without entropy =      -82.05424590  energy(sigma->0) =      -82.05424590


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




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


    POTLOK:  cpu time    0.1093: real time    0.1098
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    1.3948: real time    1.3983
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0898: real time    0.0900
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    1.6030: real time    1.6073

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.5281118E-05  (-0.1138177E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926517 magnetization 

 Broyden mixing:
  rms(total) = 0.25405E-04    rms(broyden)= 0.25405E-04
  rms(prec ) = 0.29408E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4742
  8.0853  7.4632  4.7690  2.9659  2.5822  2.5822  1.7538  1.7538  1.3821  1.3821
  1.1609  1.1609  1.1475  0.9819  0.9536  0.9688  0.9688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82941423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736112
  PAW double counting   =      3520.68001856    -3529.22902556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93615756
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425119 eV

  energy without entropy =      -82.05425119  energy(sigma->0) =      -82.05425119


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




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


    POTLOK:  cpu time    0.1093: real time    0.1099
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    1.4488: real time    1.4525
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0901: real time    0.0903
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    1.6576: real time    1.6621

 eigenvalue-minimisations  :  1292
 total energy-change (2. order) :-0.2956654E-05  (-0.2505119E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926536 magnetization 

 Broyden mixing:
  rms(total) = 0.10724E-04    rms(broyden)= 0.10724E-04
  rms(prec ) = 0.12236E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5231
  8.2509  8.0635  5.3076  3.3848  2.6902  2.4855  2.1353  1.9982  1.4640  1.2291
  1.2291  1.1326  1.1326  1.0045  1.0045  1.0017  0.9506  0.9506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83688352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735092
  PAW double counting   =      3520.68728585    -3529.23629448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92867939
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425414 eV

  energy without entropy =      -82.05425414  energy(sigma->0) =      -82.05425414


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




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


    POTLOK:  cpu time    0.1095: real time    0.1100
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    1.4690: real time    1.4725
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0900: real time    0.0902
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    1.6780: real time    1.6823

 eigenvalue-minimisations  :  1316
 total energy-change (2. order) :-0.8740321E-06  (-0.1056725E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926547 magnetization 

 Broyden mixing:
  rms(total) = 0.12396E-04    rms(broyden)= 0.12396E-04
  rms(prec ) = 0.12871E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5469
  8.4694  8.4694  5.5356  3.8119  2.7683  2.4272  2.4272  1.6420  1.5713  1.5713
  1.1750  1.1750  1.2086  1.1044  1.1044  0.9123  1.0314  1.0189  0.9680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83957716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735849
  PAW double counting   =      3520.68308404    -3529.23210732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92597957
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425502 eV

  energy without entropy =      -82.05425502  energy(sigma->0) =      -82.05425502


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




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


    POTLOK:  cpu time    0.1098: real time    0.1103
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    1.4522: real time    1.4558
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0900: real time    0.0902
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    1.6619: real time    1.6663

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.2843462E-06  (-0.3327725E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926533 magnetization 

 Broyden mixing:
  rms(total) = 0.32591E-05    rms(broyden)= 0.32588E-05
  rms(prec ) = 0.34279E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5129
  8.9140  8.3973  5.6804  3.9442  2.8190  2.3809  2.3809  1.7630  1.7630  1.4553
  1.4553  1.1604  1.1604  1.0734  1.0734  1.0392  1.0392  0.9487  0.9055  0.9055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83984013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736839
  PAW double counting   =      3520.68033386    -3529.22935114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92573276
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425530 eV

  energy without entropy =      -82.05425530  energy(sigma->0) =      -82.05425530


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




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


    POTLOK:  cpu time    0.1102: real time    0.1107
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    1.5413: real time    1.5452
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0905: real time    0.0907
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    1.7520: real time    1.7567

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.5872289E-07  (-0.3518609E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926536 magnetization 

 Broyden mixing:
  rms(total) = 0.17140E-05    rms(broyden)= 0.17140E-05
  rms(prec ) = 0.18569E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4954
  9.2880  8.2370  5.8049  4.0472  2.8105  2.6850  2.2852  2.0000  2.0000  1.1067
  1.1067  1.1726  1.1726  1.2519  1.2519  1.1649  1.1353  0.9981  0.9981  0.9312
  0.9554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84003380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736722
  PAW double counting   =      3520.68027714    -3529.22929502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92553739
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425536 eV

  energy without entropy =      -82.05425536  energy(sigma->0) =      -82.05425536


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




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


    POTLOK:  cpu time    0.1100: real time    0.1106
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    1.4000: real time    1.4034
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0901: real time    0.0903
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    1.6106: real time    1.6148

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.4870799E-07  (-0.3587266E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926535 magnetization 

 Broyden mixing:
  rms(total) = 0.17075E-05    rms(broyden)= 0.17075E-05
  rms(prec ) = 0.17435E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4846
  9.3964  8.2639  5.8803  4.2603  2.9944  2.7160  2.4565  2.1181  1.8065  1.5431
  1.3990  1.3990  1.2122  1.2122  1.1484  1.1484  1.0391  1.0391  0.9625  0.9254
  0.9254  0.8141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83987724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736309
  PAW double counting   =      3520.67814124    -3529.22715834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92569065
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425541 eV

  energy without entropy =      -82.05425541  energy(sigma->0) =      -82.05425541


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




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


    POTLOK:  cpu time    0.1111: real time    0.1116
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    1.6194: real time    1.6271
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0944: real time    0.0946
    MIXING:  cpu time    0.0096: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    1.8366: real time    1.8452

 eigenvalue-minimisations  :  1292
 total energy-change (2. order) :-0.1419676E-07  (-0.9837555E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926537 magnetization 

 Broyden mixing:
  rms(total) = 0.41936E-06    rms(broyden)= 0.41933E-06
  rms(prec ) = 0.43979E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4697
  9.4084  8.2838  5.9014  4.3738  3.0911  2.8910  2.4891  2.0260  2.0260  1.5564
  1.5078  1.5078  1.2193  1.2193  1.1928  1.1928  1.0565  1.0565  1.0458  0.9667
  0.9550  0.9178  0.9178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83981450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736081
  PAW double counting   =      3520.67897441    -3529.22799218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92575044
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425542 eV

  energy without entropy =      -82.05425542  energy(sigma->0) =      -82.05425542


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.1136: real time    0.1141
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    1.4275: real time    1.4317
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.5423: real time    1.5471

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.4284175E-08  (-0.2704268E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926537 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83982757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736121
  PAW double counting   =      3520.67930565    -3529.22832385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92573737
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425543 eV

  energy without entropy =      -82.05425543  energy(sigma->0) =      -82.05425543


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




 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 -59.7779       2 -59.7785       3 -59.7783       4 -59.7788       5 -40.6243
       6 -40.6203       7 -40.6212       8 -40.6226       9 -72.5511      10 -72.5513
      11 -72.5512      12 -72.5513
 
 
 
 E-fermi :  -3.1122     XC(G=0):  -1.9597     alpha+bet : -1.6608


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7165      2.00000
      2     -21.3816      2.00000
      3     -20.6296      2.00000
      4     -20.4253      2.00000
      5     -17.2649      2.00000
      6     -15.5161      2.00000
      7     -14.8875      2.00000
      8     -13.4850      2.00000
      9     -12.6372      2.00000
     10     -12.2239      2.00000
     11     -11.0312      2.00000
     12     -11.0289      2.00000
     13      -9.9204      2.00000
     14      -9.3140      2.00000
     15      -8.4783      2.00000
     16      -7.6971      2.00000
     17      -5.1007      2.00000
     18      -4.0455      2.00000
     19      -3.7239      2.00000
     20      -3.1672      2.00000
     21       0.4817      0.00000
     22       0.5559      0.00000
     23       1.3731      0.00000
     24       1.5921      0.00000
     25       1.9582      0.00000
     26       2.3837      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5765      2.00000
      2     -21.2796      2.00000
      3     -21.1472      2.00000
      4     -20.5633      2.00000
      5     -16.3941      2.00000
      6     -16.0245      2.00000
      7     -15.4346      2.00000
      8     -13.2166      2.00000
      9     -12.5226      2.00000
     10     -11.6131      2.00000
     11     -10.9156      2.00000
     12     -10.5485      2.00000
     13     -10.0209      2.00000
     14      -9.5492      2.00000
     15      -8.7331      2.00000
     16      -7.8885      2.00000
     17      -5.0229      2.00000
     18      -4.1873      2.00000
     19      -3.9556      2.00000
     20      -3.2892      2.00000
     21       0.6039      0.00000
     22       0.7143      0.00000
     23       1.5629      0.00000
     24       1.7752      0.00000
     25       2.1375      0.00000
     26       2.5488      0.00000
     27       2.8746      0.00000
     28       2.9645      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1589      2.00000
      2     -22.3809      2.00000
      3     -20.9968      2.00000
      4     -20.4190      2.00000
      5     -16.8566      2.00000
      6     -16.3618      2.00000
      7     -14.7627      2.00000
      8     -12.7188      2.00000
      9     -12.2195      2.00000
     10     -10.7775      2.00000
     11     -10.6442      2.00000
     12     -10.4108      2.00000
     13      -9.8611      2.00000
     14      -9.6097      2.00000
     15      -9.2754      2.00000
     16      -8.2927      2.00000
     17      -4.7729      2.00000
     18      -4.6537      2.00000
     19      -4.4875      2.00000
     20      -3.6133      2.00000
     21       1.0155      0.00000
     22       1.2144      0.00000
     23       2.1339      0.00000
     24       2.3304      0.00000
     25       2.6842      0.00000
     26       3.0371      0.00000
     27       3.3259      0.00000
     28       3.5666      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4715      2.00000
      2     -23.5319      2.00000
      3     -20.6274      2.00000
      4     -20.3837      2.00000
      5     -17.3136      2.00000
      6     -17.0978      2.00000
      7     -13.1343      2.00000
      8     -12.0908      2.00000
      9     -12.0611      2.00000
     10     -11.2899      2.00000
     11     -10.9211      2.00000
     12     -10.6802      2.00000
     13      -9.3660      2.00000
     14      -9.2119      2.00000
     15      -9.0036      2.00000
     16      -8.8107      2.00000
     17      -5.0773      2.00000
     18      -4.9801      2.00000
     19      -4.4001      2.00000
     20      -4.0101      2.00000
     21       1.7448      0.00000
     22       2.0767      0.00000
     23       2.6575      0.00000
     24       3.0876      0.00000
     25       3.0934      0.00000
     26       3.2523      0.00000
     27       3.3222      0.00000
     28       3.4536      0.00000

 k-point     5 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.6043      2.00000
      2     -22.1130      2.00000
      3     -20.3372      2.00000
      4     -20.0098      2.00000
      5     -17.2169      2.00000
      6     -16.1734      2.00000
      7     -14.1488      2.00000
      8     -13.3656      2.00000
      9     -12.9543      2.00000
     10     -12.5308      2.00000
     11     -10.9618      2.00000
     12     -10.5558      2.00000
     13      -9.8637      2.00000
     14      -9.2058      2.00000
     15      -8.7339      2.00000
     16      -7.6463      2.00000
     17      -5.1941      2.00000
     18      -4.0884      2.00000
     19      -3.8045      2.00000
     20      -3.2692      2.00000
     21       0.5805      0.00000
     22       0.6476      0.00000
     23       1.5330      0.00000
     24       1.7496      0.00000
     25       2.0757      0.00000
     26       2.5347      0.00000
     27       2.5843      0.00000
     28       2.5900      0.00000

 k-point     6 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.4647      2.00000
      2     -21.9959      2.00000
      3     -21.0533      2.00000
      4     -20.0142      2.00000
      5     -16.5979      2.00000
      6     -16.3726      2.00000
      7     -14.7066      2.00000
      8     -13.0308      2.00000
      9     -12.8026      2.00000
     10     -11.9892      2.00000
     11     -10.9521      2.00000
     12     -10.1067      2.00000
     13      -9.9464      2.00000
     14      -9.4173      2.00000
     15      -8.9004      2.00000
     16      -7.8225      2.00000
     17      -5.1407      2.00000
     18      -4.2242      2.00000
     19      -4.0250      2.00000
     20      -3.4033      2.00000
     21       0.7069      0.00000
     22       0.7999      0.00000
     23       1.7222      0.00000
     24       1.9335      0.00000
     25       2.2462      0.00000
     26       2.6993      0.00000
     27       2.8343      0.00000
     28       2.9195      0.00000

 k-point     7 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.0481      2.00000
      2     -22.2798      2.00000
      3     -21.6561      2.00000
      4     -20.1374      2.00000
      5     -17.1456      2.00000
      6     -15.6868      2.00000
      7     -14.8283      2.00000
      8     -12.4963      2.00000
      9     -12.3748      2.00000
     10     -11.1574      2.00000
     11     -10.9586      2.00000
     12     -10.0193      2.00000
     13      -9.9033      2.00000
     14      -9.2612      2.00000
     15      -9.2359      2.00000
     16      -8.2652      2.00000
     17      -4.9356      2.00000
     18      -4.6693      2.00000
     19      -4.5351      2.00000
     20      -3.7518      2.00000
     21       1.1276      0.00000
     22       1.2785      0.00000
     23       2.2909      0.00000
     24       2.4895      0.00000
     25       2.7687      0.00000
     26       3.1107      0.00000
     27       3.3190      0.00000
     28       3.3837      0.00000

 k-point     8 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -24.3626      2.00000
      2     -23.4261      2.00000
      3     -21.1372      2.00000
      4     -20.5541      2.00000
      5     -17.1389      2.00000
      6     -16.5755      2.00000
      7     -13.3705      2.00000
      8     -12.3312      2.00000
      9     -11.8456      2.00000
     10     -11.1594      2.00000
     11     -11.1185      2.00000
     12     -10.3200      2.00000
     13      -9.3865      2.00000
     14      -9.2848      2.00000
     15      -8.9205      2.00000
     16      -8.7834      2.00000
     17      -5.0871      2.00000
     18      -5.0089      2.00000
     19      -4.5876      2.00000
     20      -4.1766      2.00000
     21       1.8603      0.00000
     22       2.1108      0.00000
     23       2.6840      0.00000
     24       3.2274      0.00000
     25       3.2283      0.00000
     26       3.2440      0.00000
     27       3.4563      0.00000
     28       3.6459      0.00000

 k-point     9 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -24.3626      2.00000
      2     -23.4261      2.00000
      3     -21.1371      2.00000
      4     -20.5541      2.00000
      5     -17.1384      2.00000
      6     -16.5760      2.00000
      7     -13.3702      2.00000
      8     -12.3320      2.00000
      9     -11.8455      2.00000
     10     -11.1590      2.00000
     11     -11.1187      2.00000
     12     -10.3196      2.00000
     13      -9.3852      2.00000
     14      -9.2845      2.00000
     15      -8.9216      2.00000
     16      -8.7839      2.00000
     17      -5.0874      2.00000
     18      -5.0086      2.00000
     19      -4.5885      2.00000
     20      -4.1758      2.00000
     21       1.8601      0.00000
     22       2.1107      0.00000
     23       2.6837      0.00000
     24       3.2277      0.00000
     25       3.2289      0.00000
     26       3.2439      0.00000
     27       3.4563      0.00000
     28       3.6445      0.00000

 k-point    10 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.0481      2.00000
      2     -22.2798      2.00000
      3     -21.6561      2.00000
      4     -20.1375      2.00000
      5     -17.1451      2.00000
      6     -15.6875      2.00000
      7     -14.8282      2.00000
      8     -12.4961      2.00000
      9     -12.3752      2.00000
     10     -11.1578      2.00000
     11     -10.9582      2.00000
     12     -10.0179      2.00000
     13      -9.9025      2.00000
     14      -9.2620      2.00000
     15      -9.2361      2.00000
     16      -8.2658      2.00000
     17      -4.9365      2.00000
     18      -4.6696      2.00000
     19      -4.5346      2.00000
     20      -3.7512      2.00000
     21       1.1274      0.00000
     22       1.2784      0.00000
     23       2.2909      0.00000
     24       2.4895      0.00000
     25       2.7686      0.00000
     26       3.1100      0.00000
     27       3.3190      0.00000
     28       3.3835      0.00000

 k-point    11 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.4647      2.00000
      2     -21.9959      2.00000
      3     -21.0532      2.00000
      4     -20.0142      2.00000
      5     -16.5974      2.00000
      6     -16.3725      2.00000
      7     -14.7075      2.00000
      8     -13.0309      2.00000
      9     -12.8027      2.00000
     10     -11.9880      2.00000
     11     -10.9526      2.00000
     12     -10.1076      2.00000
     13      -9.9455      2.00000
     14      -9.4170      2.00000
     15      -8.9005      2.00000
     16      -7.8228      2.00000
     17      -5.1413      2.00000
     18      -4.2245      2.00000
     19      -4.0246      2.00000
     20      -3.4029      2.00000
     21       0.7068      0.00000
     22       0.7999      0.00000
     23       1.7222      0.00000
     24       1.9335      0.00000
     25       2.2462      0.00000
     26       2.6992      0.00000
     27       2.8344      0.00000
     28       2.9197      0.00000

 k-point    12 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.2710      2.00000
      2     -23.0956      2.00000
      3     -20.0847      2.00000
      4     -19.4370      2.00000
      5     -17.1062      2.00000
      6     -16.8134      2.00000
      7     -13.6065      2.00000
      8     -13.5469      2.00000
      9     -13.1669      2.00000
     10     -12.2510      2.00000
     11     -11.0152      2.00000
     12      -9.8679      2.00000
     13      -9.8658      2.00000
     14      -9.2734      2.00000
     15      -8.8898      2.00000
     16      -7.6286      2.00000
     17      -5.3086      2.00000
     18      -4.2162      2.00000
     19      -4.0906      2.00000
     20      -3.5562      2.00000
     21       0.9085      0.00000
     22       0.9536      0.00000
     23       2.0128      0.00000
     24       2.2258      0.00000
     25       2.4100      0.00000
     26       2.7388      0.00000
     27       2.9087      0.00000
     28       2.9974      0.00000

 k-point    13 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.1324      2.00000
      2     -22.9678      2.00000
      3     -20.7803      2.00000
      4     -19.6686      2.00000
      5     -16.9659      2.00000
      6     -16.3593      2.00000
      7     -13.7309      2.00000
      8     -13.3042      2.00000
      9     -13.0157      2.00000
     10     -11.9718      2.00000
     11     -11.2579      2.00000
     12      -9.8574      2.00000
     13      -9.5704      2.00000
     14      -9.2591      2.00000
     15      -8.9764      2.00000
     16      -7.7524      2.00000
     17      -5.3236      2.00000
     18      -4.3326      2.00000
     19      -4.2988      2.00000
     20      -3.7124      2.00000
     21       1.0459      0.00000
     22       1.0925      0.00000
     23       2.1988      0.00000
     24       2.4118      0.00000
     25       2.5583      0.00000
     26       2.9946      0.00000
     27       3.0259      0.00000
     28       3.1389      0.00000

 k-point    14 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.7190      2.00000
      2     -22.5900      2.00000
      3     -21.9825      2.00000
      4     -20.3377      2.00000
      5     -16.9268      2.00000
      6     -15.0964      2.00000
      7     -14.7286      2.00000
      8     -12.6024      2.00000
      9     -12.0084      2.00000
     10     -11.8772      2.00000
     11     -11.2651      2.00000
     12      -9.7207      2.00000
     13      -9.6066      2.00000
     14      -9.2426      2.00000
     15      -8.8195      2.00000
     16      -8.2107      2.00000
     17      -5.2598      2.00000
     18      -4.7771      2.00000
     19      -4.7146      2.00000
     20      -4.1022      2.00000
     21       1.4866      0.00000
     22       1.5176      0.00000
     23       2.7508      0.00000
     24       2.9433      0.00000
     25       3.0017      0.00000
     26       3.0298      0.00000
     27       3.3434      0.00000
     28       3.6394      0.00000

 k-point    15 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.0395      2.00000
      2     -23.1128      2.00000
      3     -21.9823      2.00000
      4     -21.1928      2.00000
      5     -16.4661      2.00000
      6     -15.6954      2.00000
      7     -13.9783      2.00000
      8     -12.9979      2.00000
      9     -11.2762      2.00000
     10     -11.1538      2.00000
     11     -10.7268      2.00000
     12      -9.9873      2.00000
     13      -9.5775      2.00000
     14      -9.1395      2.00000
     15      -8.8902      2.00000
     16      -8.7692      2.00000
     17      -5.1780      2.00000
     18      -5.1525      2.00000
     19      -5.0118      2.00000
     20      -4.5790      2.00000
     21       2.2203      0.00000
     22       2.2758      0.00000
     23       2.8564      0.00000
     24       3.2581      0.00000
     25       3.5273      0.00000
     26       3.6679      0.00000
     27       3.8741      0.00000
     28       3.8925      0.00000

 k-point    16 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.0395      2.00000
      2     -23.1128      2.00000
      3     -21.9823      2.00000
      4     -21.1928      2.00000
      5     -16.4658      2.00000
      6     -15.6958      2.00000
      7     -13.9781      2.00000
      8     -12.9983      2.00000
      9     -11.2763      2.00000
     10     -11.1538      2.00000
     11     -10.7268      2.00000
     12      -9.9867      2.00000
     13      -9.5761      2.00000
     14      -9.1392      2.00000
     15      -8.8914      2.00000
     16      -8.7700      2.00000
     17      -5.1751      2.00000
     18      -5.1552      2.00000
     19      -5.0131      2.00000
     20      -4.5778      2.00000
     21       2.2201      0.00000
     22       2.2757      0.00000
     23       2.8562      0.00000
     24       3.2583      0.00000
     25       3.5275      0.00000
     26       3.6678      0.00000
     27       3.8739      0.00000
     28       3.8924      0.00000

 k-point    17 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.7190      2.00000
      2     -22.5900      2.00000
      3     -21.9824      2.00000
      4     -20.3378      2.00000
      5     -16.9264      2.00000
      6     -15.0963      2.00000
      7     -14.7293      2.00000
      8     -12.6030      2.00000
      9     -12.0091      2.00000
     10     -11.8771      2.00000
     11     -11.2633      2.00000
     12      -9.7188      2.00000
     13      -9.6065      2.00000
     14      -9.2437      2.00000
     15      -8.8200      2.00000
     16      -8.2113      2.00000
     17      -5.2611      2.00000
     18      -4.7754      2.00000
     19      -4.7159      2.00000
     20      -4.1013      2.00000
     21       1.4863      0.00000
     22       1.5176      0.00000
     23       2.7507      0.00000
     24       2.9430      0.00000
     25       3.0017      0.00000
     26       3.0297      0.00000
     27       3.3432      0.00000
     28       3.6382      0.00000

 k-point    18 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.1324      2.00000
      2     -22.9678      2.00000
      3     -20.7803      2.00000
      4     -19.6687      2.00000
      5     -16.9657      2.00000
      6     -16.3593      2.00000
      7     -13.7319      2.00000
      8     -13.3043      2.00000
      9     -13.0163      2.00000
     10     -11.9696      2.00000
     11     -11.2584      2.00000
     12      -9.8558      2.00000
     13      -9.5716      2.00000
     14      -9.2602      2.00000
     15      -8.9757      2.00000
     16      -7.7526      2.00000
     17      -5.3246      2.00000
     18      -4.3327      2.00000
     19      -4.2985      2.00000
     20      -3.7119      2.00000
     21       1.0457      0.00000
     22       1.0925      0.00000
     23       2.1988      0.00000
     24       2.4118      0.00000
     25       2.5582      0.00000
     26       2.9946      0.00000
     27       3.0266      0.00000
     28       3.1378      0.00000

 k-point    19 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -24.7263      2.00000
      2     -23.9896      2.00000
      3     -19.7177      2.00000
      4     -19.3887      2.00000
      5     -17.0302      2.00000
      6     -17.0288      2.00000
      7     -13.9743      2.00000
      8     -13.9703      2.00000
      9     -12.2281      2.00000
     10     -11.4567      2.00000
     11     -11.3668      2.00000
     12     -10.4027      2.00000
     13      -9.5271      2.00000
     14      -9.5157      2.00000
     15      -8.3585      2.00000
     16      -7.8427      2.00000
     17      -5.1428      2.00000
     18      -4.6595      2.00000
     19      -4.1745      2.00000
     20      -3.9255      2.00000
     21       1.4898      0.00000
     22       1.5699      0.00000
     23       2.4370      0.00000
     24       2.5765      0.00000
     25       2.8484      0.00000
     26       3.0369      0.00000
     27       3.2447      0.00000
     28       3.4560      0.00000

 k-point    20 :       0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1     -24.5896      2.00000
      2     -23.8561      2.00000
      3     -20.3628      2.00000
      4     -19.9002      2.00000
      5     -16.7980      2.00000
      6     -16.4909      2.00000
      7     -13.5732      2.00000
      8     -13.4237      2.00000
      9     -12.7729      2.00000
     10     -11.9137      2.00000
     11     -11.1272      2.00000
     12     -10.2263      2.00000
     13      -9.4308      2.00000
     14      -9.3849      2.00000
     15      -8.3394      2.00000
     16      -7.8789      2.00000
     17      -5.2438      2.00000
     18      -4.8137      2.00000
     19      -4.3271      2.00000
     20      -4.0894      2.00000
     21       1.6385      0.00000
     22       1.7088      0.00000
     23       2.5617      0.00000
     24       2.7086      0.00000
     25       3.0232      0.00000
     26       3.2145      0.00000
     27       3.2219      0.00000
     28       3.4935      0.00000

 k-point    21 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1     -24.1823      2.00000
      2     -23.4594      2.00000
      3     -21.5099      2.00000
      4     -20.9146      2.00000
      5     -16.3049      2.00000
      6     -15.6281      2.00000
      7     -13.7742      2.00000
      8     -12.9180      2.00000
      9     -12.3596      2.00000
     10     -12.1260      2.00000
     11     -10.7305      2.00000
     12      -9.9531      2.00000
     13      -9.2956      2.00000
     14      -9.2573      2.00000
     15      -8.4472      2.00000
     16      -8.2215      2.00000
     17      -5.4064      2.00000
     18      -5.1735      2.00000
     19      -4.7152      2.00000
     20      -4.4909      2.00000
     21       2.0940      0.00000
     22       2.0953      0.00000
     23       2.7667      0.00000
     24       2.8623      0.00000
     25       3.2381      0.00000
     26       3.5656      0.00000
     27       3.6144      0.00000
     28       3.8024      0.00000

 k-point    22 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.5143      2.00000
      2     -22.8120      2.00000
      3     -22.6072      2.00000
      4     -21.9422      2.00000
      5     -15.6265      2.00000
      6     -14.7722      2.00000
      7     -14.7657      2.00000
      8     -13.8526      2.00000
      9     -10.9606      2.00000
     10     -10.8125      2.00000
     11     -10.3481      2.00000
     12      -9.9365      2.00000
     13      -9.4001      2.00000
     14      -9.1294      2.00000
     15      -8.9293      2.00000
     16      -8.8768      2.00000
     17      -5.4075      2.00000
     18      -5.3734      2.00000
     19      -5.2001      2.00000
     20      -4.9955      2.00000
     21       2.7870      0.00000
     22       2.8102      0.00000
     23       3.1196      0.00000
     24       3.4756      0.00000
     25       3.6413      0.00000
     26       3.8184      0.00000
     27       4.2002      0.00000
     28       4.2294      0.00000

 k-point    23 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.5143      2.00000
      2     -22.8120      2.00000
      3     -22.6072      2.00000
      4     -21.9423      2.00000
      5     -15.6263      2.00000
      6     -14.7723      2.00000
      7     -14.7660      2.00000
      8     -13.8527      2.00000
      9     -10.9604      2.00000
     10     -10.8135      2.00000
     11     -10.3464      2.00000
     12      -9.9368      2.00000
     13      -9.3997      2.00000
     14      -9.1286      2.00000
     15      -8.9299      2.00000
     16      -8.8776      2.00000
     17      -5.4059      2.00000
     18      -5.3750      2.00000
     19      -5.2016      2.00000
     20      -4.9942      2.00000
     21       2.7872      0.00000
     22       2.8101      0.00000
     23       3.1193      0.00000
     24       3.4753      0.00000
     25       3.6413      0.00000
     26       3.8182      0.00000
     27       4.2004      0.00000
     28       4.2296      0.00000

 k-point    24 :      -0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1     -24.1823      2.00000
      2     -23.4594      2.00000
      3     -21.5099      2.00000
      4     -20.9146      2.00000
      5     -16.3047      2.00000
      6     -15.6281      2.00000
      7     -13.7746      2.00000
      8     -12.9183      2.00000
      9     -12.3593      2.00000
     10     -12.1265      2.00000
     11     -10.7290      2.00000
     12      -9.9534      2.00000
     13      -9.2962      2.00000
     14      -9.2571      2.00000
     15      -8.4472      2.00000
     16      -8.2219      2.00000
     17      -5.4079      2.00000
     18      -5.1721      2.00000
     19      -4.7162      2.00000
     20      -4.4898      2.00000
     21       2.0937      0.00000
     22       2.0955      0.00000
     23       2.7665      0.00000
     24       2.8624      0.00000
     25       3.2378      0.00000
     26       3.5657      0.00000
     27       3.6144      0.00000
     28       3.8023      0.00000

 k-point    25 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1     -24.5896      2.00000
      2     -23.8561      2.00000
      3     -20.3628      2.00000
      4     -19.9002      2.00000
      5     -16.7978      2.00000
      6     -16.4909      2.00000
      7     -13.5733      2.00000
      8     -13.4238      2.00000
      9     -12.7737      2.00000
     10     -11.9136      2.00000
     11     -11.1257      2.00000
     12     -10.2265      2.00000
     13      -9.4308      2.00000
     14      -9.3857      2.00000
     15      -8.3390      2.00000
     16      -7.8790      2.00000
     17      -5.2448      2.00000
     18      -4.8129      2.00000
     19      -4.3277      2.00000
     20      -4.0888      2.00000
     21       1.6383      0.00000
     22       1.7088      0.00000
     23       2.5620      0.00000
     24       2.7084      0.00000
     25       3.0232      0.00000
     26       3.2145      0.00000
     27       3.2216      0.00000
     28       3.4936      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
 10.300  13.699  -0.003   0.005  -0.002   0.008  -0.015   0.006
 13.699  18.220  -0.003   0.006  -0.002   0.010  -0.020   0.007
 -0.003  -0.003  -4.438  -0.003   0.001   8.693   0.006  -0.003
  0.005   0.006  -0.003  -4.433  -0.002   0.006   8.682   0.004
 -0.002  -0.002   0.001  -0.002  -4.439  -0.003   0.004   8.695
  0.008   0.010   8.693   0.006  -0.003 -19.169  -0.013   0.005
 -0.015  -0.020   0.006   8.682   0.004  -0.013 -19.147  -0.008
  0.006   0.007  -0.003   0.004   8.695   0.005  -0.008 -19.173
 total augmentation occupancy for first ion, spin component:           1
  7.224  -3.190  -0.097   0.074  -0.009  -0.026   0.030  -0.007
 -3.190   1.508   0.095  -0.116   0.034   0.018  -0.023   0.006
 -0.097   0.095   1.504  -0.067   0.009   0.135   0.003  -0.003
  0.074  -0.116  -0.067   1.576  -0.049   0.003   0.127   0.002
 -0.009   0.034   0.009  -0.049   1.473  -0.003   0.002   0.135
 -0.026   0.018   0.135   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.127   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.135  -0.001   0.001   0.014


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


    CHARGE:  cpu time    0.0901: real time    0.0903
    FORLOC:  cpu time    0.0157: real time    0.0157
    FORNL :  cpu time    0.1354: real time    0.1361
    STRESS:  cpu time    0.6794: real time    0.6812
    FORCOR:  cpu time    0.1246: real time    0.1251
    FORHAR:  cpu time    0.0391: real time    0.0392
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0001: real time    0.0003

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

         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)   -0.90105

 E6    (eV) :    -0.6525
 E8    (eV) :    -0.2485
 % E8        : 27.58
    FORVDW:  cpu time    0.0380: real time    0.0396

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.77444    13.77444    13.77444
  Ewald   17107.69514 16946.03860-18207.06979     0.05282     0.00134     0.05513
  Hartree 17151.10875 17062.16680-16929.43574     0.01168     0.00460     0.00315
  E(xc)    -159.06731  -159.45750  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08069-34466.66422 34638.02912    -0.05337    -0.00810    -0.04832
  n-local   -72.80727   -76.10570   -84.34876    -0.00017    -0.00015     0.00244
  augment     2.67492     3.06824     4.41073    -0.00024     0.00003    -0.00043
  Kinetic   664.16569   676.79467   723.36790    -0.00706     0.00748    -0.05043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.91673    -0.93447    -0.21497     0.00000     0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.45309    -1.31915    -2.12859     0.00396     0.00513    -0.03768
  in kB      -4.50175    -4.08681    -6.59450     0.01226     0.01590    -0.11674
  external pressure =       -5.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.732E+01 -.341E+02 0.301E+03   0.919E+01 0.367E+02 -.306E+03   -.176E+01 -.249E+01 0.466E+01   -.870E-06 0.148E-06 -.225E-06
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   0.430E-07 -.807E-06 -.333E-06
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   0.695E-07 -.543E-07 0.251E-06
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   0.356E-06 0.998E-06 -.545E-06
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   -.211E-07 0.581E-07 -.267E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   0.269E-07 -.840E-07 0.251E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   -.140E-06 -.118E-06 -.109E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   -.351E-08 0.518E-07 -.173E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.228E-06 -.636E-06 -.573E-06
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   -.743E-06 0.135E-05 0.299E-06
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   0.147E-05 0.555E-06 0.110E-06
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.774E+01 0.110E+02 0.176E+02   -.309E-06 -.730E-06 0.633E-06
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   -.349E-06 0.734E-06 -.681E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105922      0.098131     -0.318249
      0.30600      0.32863      0.72962         0.104077     -0.098997      0.323810
      2.30637      1.72224      0.72934         0.107288      0.103186      0.321955
      0.30556      2.48293     29.52288         0.105146     -0.100104     -0.314797
      2.61130      4.30467     28.53534        -0.119048     -0.168472      0.378139
      0.61257      4.21063      1.71905        -0.128805      0.166844     -0.391066
      2.61224      2.14992      1.71825        -0.127358     -0.167941     -0.385193
      0.60995      2.05639     28.53308        -0.117070      0.165497      0.388554
      0.83485      3.83389     29.60436         0.020828     -0.027053      0.157704
      2.83576      0.37109      0.64941         0.012091      0.027931     -0.161801
      0.83513      1.67963      0.64805         0.017127     -0.028328     -0.157343
      2.83535      2.52539     29.60394         0.019803      0.029307      0.158287
 -----------------------------------------------------------------------------------
    total drift:                                0.000180      0.000001     -0.000074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95530263 eV

  energy  without entropy=      -82.95530263  energy(sigma->0) =      -82.95530263
  enthalpy is  TOTEN    =       -82.95497985 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1174: real time    0.1177


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


     LOOP+:  cpu time   56.2900: real time   56.4683
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    91259. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      16633. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      18748. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       58.387
                            User time (sec):       57.522
                          System time (sec):        0.865
                         Elapsed time (sec):       58.600
  
                   Maximum memory used (kb):      140020.
                   Average memory used (kb):           0.
  
                          Minor page faults:        64762
                          Major page faults:            0
                 Voluntary context switches:         1470
