 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.09.22  23:35:36
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   2 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Sr_sv 07Sep2000               
 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
 
 POTCAR:    PAW_PBE Sr_sv 07Sep2000               
   VRHFIN =Sr: 4s4p5s                                                           
   LEXCH  = PE                                                                  
   EATOM  =   843.0319 eV,   61.9611 Ry                                         
                                                                                
   TITEL  = PAW_PBE Sr_sv 07Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   87.620; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    4.040; RWIGS  =    2.138    wigner-seitz radius (au A)           
   ENMAX  =  229.353; ENMIN  =  172.014 eV                                      
   RCLOC  =    2.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  366.804                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.547    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.562    radius for radial grids                                 
   RDEPT  =    2.128    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   10 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -15934.8930   2.0000                                         
     2  0  0.50     -2157.6250   2.0000                                         
     2  1  1.50     -1917.0034   6.0000                                         
     3  0  0.50      -333.7288   2.0000                                         
     3  1  1.50      -256.0992   6.0000                                         
     3  2  2.50      -127.9971  10.0000                                         
     4  0  0.50       -40.8953   2.0000                                         
     5  0  0.50        -3.5257   1.9990                                         
     4  1  1.50       -22.8179   6.0000                                         
     4  2  1.50        -1.2815   0.0010                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -40.8953213     23  2.480                                             
     0     -3.5257161     23  2.480                                             
     1    -22.8178632     23  2.500                                             
     1    -24.1784458     23  2.500                                             
     2     -1.2814598     23  2.500                                             
     2      0.2279365     23  2.500                                             
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
  PAW_PBE N 08Apr2002                   :
 energy of atom  1       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Sr_sv 07Sep2000               :
 energy of atom  2       EATOM= -843.0319
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
 
 
 POSCAR: sr2n frozen isolated layer in common cel
  positions in direct lattice
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.667  0.333  0.495-   3 2.55   3 2.55   3 2.55   2 2.76   2 2.76   2 2.76
   2  0.000  0.000  0.534-   1 2.76   1 2.76   1 2.76   3 3.54   3 3.54   3 3.54
   3  0.333  0.667  0.466-   1 2.55   1 2.55   1 2.55   2 3.54   2 3.54   2 3.54
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     3.9501156202
 C/A-ratio  =     9.9749454402
  
  Lattice vectors:
  
 A1 = (   3.9501156207,   0.0000000002,   0.0000000000)
 A2 = (  -1.9750578097,   3.4209004743,   0.0000000000)
 A3 = (  -0.0000000000,   0.0000000000,  39.4021877938)


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry C_3v.


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry C_3v.


 Subroutine INISYM returns: Found  6 space group operations
 (whereof  6 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Common-cell vacuum-reference 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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000     0.000000    -0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4    -1.000000   180.000000    -1.000000     0.000000    -0.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000    -0.500000     0.866025    -0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.500000     0.866025    -0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     48 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.047619 -0.000000 -0.000000      6.000000
  0.095238 -0.000000 -0.000000      6.000000
  0.142857  0.000000  0.000000      6.000000
  0.190476 -0.000000 -0.000000      6.000000
  0.238095  0.000000  0.000000      6.000000
  0.285714  0.000000 -0.000000      6.000000
  0.333333 -0.000000 -0.000000      6.000000
  0.380952 -0.000000 -0.000000      6.000000
  0.428571 -0.000000 -0.000000      6.000000
  0.476190  0.000000  0.000000      6.000000
  0.047619  0.047619  0.000000      6.000000
  0.095238  0.047619 -0.000000     12.000000
  0.142857  0.047619 -0.000000     12.000000
  0.190476  0.047619  0.000000     12.000000
  0.238095  0.047619  0.000000     12.000000
  0.285714  0.047619 -0.000000     12.000000
  0.333333  0.047619 -0.000000     12.000000
  0.380952  0.047619 -0.000000     12.000000
  0.428571  0.047619 -0.000000     12.000000
  0.476190  0.047619  0.000000      6.000000
  0.095238  0.095238  0.000000      6.000000
  0.142857  0.095238  0.000000     12.000000
  0.190476  0.095238  0.000000     12.000000
  0.238095  0.095238  0.000000     12.000000
  0.285714  0.095238 -0.000000     12.000000
  0.333333  0.095238  0.000000     12.000000
  0.380952  0.095238  0.000000     12.000000
  0.428571  0.095238 -0.000000     12.000000
  0.142857  0.142857  0.000000      6.000000
  0.190476  0.142857  0.000000     12.000000
  0.238095  0.142857 -0.000000     12.000000
  0.285714  0.142857  0.000000     12.000000
  0.333333  0.142857  0.000000     12.000000
  0.380952  0.142857 -0.000000     12.000000
  0.428571  0.142857 -0.000000      6.000000
  0.190476  0.190476  0.000000      6.000000
  0.238095  0.190476  0.000000     12.000000
  0.285714  0.190476 -0.000000     12.000000
  0.333333  0.190476 -0.000000     12.000000
  0.380952  0.190476 -0.000000     12.000000
  0.238095  0.238095 -0.000000      6.000000
  0.285714  0.238095 -0.000000     12.000000
  0.333333  0.238095  0.000000     12.000000
  0.380952  0.238095  0.000000      6.000000
  0.285714  0.285714  0.000000      6.000000
  0.333333  0.285714 -0.000000     12.000000
  0.333333  0.333333 -0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.012055  0.006960 -0.000000      6.000000
  0.024110  0.013920 -0.000000      6.000000
  0.036165  0.020880 -0.000000      6.000000
  0.048220  0.027840 -0.000000      6.000000
  0.060276  0.034800 -0.000000      6.000000
  0.072331  0.041760 -0.000000      6.000000
  0.084386  0.048720 -0.000000      6.000000
  0.096441  0.055680 -0.000000      6.000000
  0.108496  0.062640 -0.000000      6.000000
  0.120551  0.069600 -0.000000      6.000000
  0.012055  0.020880 -0.000000      6.000000
  0.024110  0.027840 -0.000000     12.000000
  0.036165  0.034800 -0.000000     12.000000
  0.048220  0.041760 -0.000000     12.000000
  0.060276  0.048720 -0.000000     12.000000
  0.072331  0.055680 -0.000000     12.000000
  0.084386  0.062640 -0.000000     12.000000
  0.096441  0.069600 -0.000000     12.000000
  0.108496  0.076560 -0.000000     12.000000
  0.120551  0.083520 -0.000000      6.000000
  0.024110  0.041760 -0.000000      6.000000
  0.036165  0.048720 -0.000000     12.000000
  0.048220  0.055680 -0.000000     12.000000
  0.060276  0.062640 -0.000000     12.000000
  0.072331  0.069600 -0.000000     12.000000
  0.084386  0.076560 -0.000000     12.000000
  0.096441  0.083520 -0.000000     12.000000
  0.108496  0.090480 -0.000000     12.000000
  0.036165  0.062640 -0.000000      6.000000
  0.048220  0.069600 -0.000000     12.000000
  0.060276  0.076560 -0.000000     12.000000
  0.072331  0.083520 -0.000000     12.000000
  0.084386  0.090480 -0.000000     12.000000
  0.096441  0.097440 -0.000000     12.000000
  0.108496  0.104400 -0.000000      6.000000
  0.048220  0.083520 -0.000000      6.000000
  0.060276  0.090480 -0.000000     12.000000
  0.072331  0.097440 -0.000000     12.000000
  0.084386  0.104400 -0.000000     12.000000
  0.096441  0.111360 -0.000000     12.000000
  0.060276  0.104400 -0.000000      6.000000
  0.072331  0.111360 -0.000000     12.000000
  0.084386  0.118320 -0.000000     12.000000
  0.096441  0.125280 -0.000000      6.000000
  0.072331  0.125280 -0.000000      6.000000
  0.084386  0.132240 -0.000000     12.000000
  0.084386  0.146160 -0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     48   k-points in BZ     NKDIM =     48   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 264600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  29336
   dimension x,y,z NGX =    30 NGY =   30 NGZ =  294
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=  588
   support grid    NGXF=    60 NGYF=   60 NGZF=  588
   ions per type =               1   2
   NGX,Y,Z   is equivalent  to a cutoff of  12.63, 12.63, 12.40 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.25, 25.25, 24.81 a.u.

 SYSTEM =  isolated frozen layer vacuum reference  
 POSCAR =  sr2n frozen isolated layer in common cel

 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  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.   7.34  7.34 73.26*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-06   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     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-05   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   =      2    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=  -0.357E-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 =  14.00 87.62
  Ionic Valenz
   ZVAL   =   5.00 10.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      25.0000    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  =   0.05  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 =  0.16E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     177.48      1197.69
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.590606  1.116084  4.745925  0.348816
  Thomas-Fermi vector in A             =   1.638713
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      T    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    PE    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            3
 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  =   0.05


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


  energy-cutoff  :      520.00
  volume of cell :      532.44
      direct lattice vectors                 reciprocal lattice vectors
     3.950115621  0.000000000  0.000000000     0.253157147  0.146160347 -0.000000000
    -1.975057810  3.420900474  0.000000000    -0.000000000  0.292320694 -0.000000000
    -0.000000000  0.000000000 39.402187794     0.000000000  0.000000000  0.025379301

  length of vectors
     3.950115621  3.950115619 39.402187794     0.292320694  0.292320694  0.025379301


 
 k-points in units of 2pi/SCALE and weight: Common-cell vacuum-reference mesh       
   0.00000000  0.00000000  0.00000000       0.002
   0.01205510  0.00696002 -0.00000000       0.014
   0.02411020  0.01392003 -0.00000000       0.014
   0.03616531  0.02088005 -0.00000000       0.014
   0.04822041  0.02784007 -0.00000000       0.014
   0.06027551  0.03480008 -0.00000000       0.014
   0.07233061  0.04176010 -0.00000000       0.014
   0.08438572  0.04872012 -0.00000000       0.014
   0.09644082  0.05568013 -0.00000000       0.014
   0.10849592  0.06264015 -0.00000000       0.014
   0.12055102  0.06960017 -0.00000000       0.014
   0.01205510  0.02088005 -0.00000000       0.014
   0.02411020  0.02784007 -0.00000000       0.027
   0.03616531  0.03480008 -0.00000000       0.027
   0.04822041  0.04176010 -0.00000000       0.027
   0.06027551  0.04872012 -0.00000000       0.027
   0.07233061  0.05568013 -0.00000000       0.027
   0.08438572  0.06264015 -0.00000000       0.027
   0.09644082  0.06960017 -0.00000000       0.027
   0.10849592  0.07656018 -0.00000000       0.027
   0.12055102  0.08352020 -0.00000000       0.014
   0.02411020  0.04176010 -0.00000000       0.014
   0.03616531  0.04872012 -0.00000000       0.027
   0.04822041  0.05568013 -0.00000000       0.027
   0.06027551  0.06264015 -0.00000000       0.027
   0.07233061  0.06960017 -0.00000000       0.027
   0.08438572  0.07656018 -0.00000000       0.027
   0.09644082  0.08352020 -0.00000000       0.027
   0.10849592  0.09048021 -0.00000000       0.027
   0.03616531  0.06264015 -0.00000000       0.014
   0.04822041  0.06960017 -0.00000000       0.027
   0.06027551  0.07656018 -0.00000000       0.027
   0.07233061  0.08352020 -0.00000000       0.027
   0.08438572  0.09048021 -0.00000000       0.027
   0.09644082  0.09744023 -0.00000000       0.027
   0.10849592  0.10440025 -0.00000000       0.014
   0.04822041  0.08352020 -0.00000000       0.014
   0.06027551  0.09048021 -0.00000000       0.027
   0.07233061  0.09744023 -0.00000000       0.027
   0.08438572  0.10440025 -0.00000000       0.027
   0.09644082  0.11136026 -0.00000000       0.027
   0.06027551  0.10440025 -0.00000000       0.014
   0.07233061  0.11136026 -0.00000000       0.027
   0.08438572  0.11832028 -0.00000000       0.027
   0.09644082  0.12528030 -0.00000000       0.014
   0.07233061  0.12528030 -0.00000000       0.014
   0.08438572  0.13224031 -0.00000000       0.027
   0.08438572  0.14616035 -0.00000000       0.005
 
 k-points in reciprocal lattice and weights: Common-cell vacuum-reference mesh       
   0.00000000  0.00000000  0.00000000       0.002
   0.04761905 -0.00000000 -0.00000000       0.014
   0.09523810 -0.00000000 -0.00000000       0.014
   0.14285714  0.00000000  0.00000000       0.014
   0.19047619 -0.00000000 -0.00000000       0.014
   0.23809524  0.00000000  0.00000000       0.014
   0.28571429  0.00000000 -0.00000000       0.014
   0.33333333 -0.00000000 -0.00000000       0.014
   0.38095238 -0.00000000 -0.00000000       0.014
   0.42857143 -0.00000000 -0.00000000       0.014
   0.47619048  0.00000000  0.00000000       0.014
   0.04761905  0.04761905  0.00000000       0.014
   0.09523810  0.04761905 -0.00000000       0.027
   0.14285714  0.04761905 -0.00000000       0.027
   0.19047619  0.04761905  0.00000000       0.027
   0.23809524  0.04761905  0.00000000       0.027
   0.28571429  0.04761905 -0.00000000       0.027
   0.33333333  0.04761905 -0.00000000       0.027
   0.38095238  0.04761905 -0.00000000       0.027
   0.42857143  0.04761905 -0.00000000       0.027
   0.47619048  0.04761905  0.00000000       0.014
   0.09523810  0.09523810  0.00000000       0.014
   0.14285714  0.09523810  0.00000000       0.027
   0.19047619  0.09523810  0.00000000       0.027
   0.23809524  0.09523810  0.00000000       0.027
   0.28571429  0.09523810 -0.00000000       0.027
   0.33333333  0.09523810  0.00000000       0.027
   0.38095238  0.09523810  0.00000000       0.027
   0.42857143  0.09523810 -0.00000000       0.027
   0.14285714  0.14285714  0.00000000       0.014
   0.19047619  0.14285714  0.00000000       0.027
   0.23809524  0.14285714 -0.00000000       0.027
   0.28571429  0.14285714  0.00000000       0.027
   0.33333333  0.14285714  0.00000000       0.027
   0.38095238  0.14285714 -0.00000000       0.027
   0.42857143  0.14285714 -0.00000000       0.014
   0.19047619  0.19047619  0.00000000       0.014
   0.23809524  0.19047619  0.00000000       0.027
   0.28571429  0.19047619 -0.00000000       0.027
   0.33333333  0.19047619 -0.00000000       0.027
   0.38095238  0.19047619 -0.00000000       0.027
   0.23809524  0.23809524 -0.00000000       0.014
   0.28571429  0.23809524 -0.00000000       0.027
   0.33333333  0.23809524  0.00000000       0.027
   0.38095238  0.23809524  0.00000000       0.014
   0.28571429  0.28571429  0.00000000       0.014
   0.33333333  0.28571429 -0.00000000       0.027
   0.33333333  0.33333333 -0.00000000       0.005
 
 position of ions in fractional coordinates (direct lattice) 
   0.66666667  0.33333333  0.49485745
   0.00000000  0.00000000  0.53430950
   0.33333333  0.66666667  0.46569050
 
 position of ions in cartesian coordinates  (Angst):
   1.97505781  1.14030016 19.49846613
  -0.00000000  0.00000000 21.05296318
  -0.00000000  2.28060032 18.34922461
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14445
 k-point  2 :   0.0476-0.0000-0.0000  plane waves:   14435
 k-point  3 :   0.0952-0.0000-0.0000  plane waves:   14437
 k-point  4 :   0.1429 0.0000 0.0000  plane waves:   14407
 k-point  5 :   0.1905-0.0000-0.0000  plane waves:   14353
 k-point  6 :   0.2381 0.0000 0.0000  plane waves:   14351
 k-point  7 :   0.2857 0.0000-0.0000  plane waves:   14355
 k-point  8 :   0.3333-0.0000-0.0000  plane waves:   14303
 k-point  9 :   0.3810-0.0000-0.0000  plane waves:   14320
 k-point 10 :   0.4286-0.0000-0.0000  plane waves:   14312
 k-point 11 :   0.4762 0.0000 0.0000  plane waves:   14318
 k-point 12 :   0.0476 0.0476 0.0000  plane waves:   14435
 k-point 13 :   0.0952 0.0476-0.0000  plane waves:   14390
 k-point 14 :   0.1429 0.0476-0.0000  plane waves:   14356
 k-point 15 :   0.1905 0.0476 0.0000  plane waves:   14365
 k-point 16 :   0.2381 0.0476 0.0000  plane waves:   14357
 k-point 17 :   0.2857 0.0476-0.0000  plane waves:   14319
 k-point 18 :   0.3333 0.0476-0.0000  plane waves:   14304
 k-point 19 :   0.3810 0.0476-0.0000  plane waves:   14305
 k-point 20 :   0.4286 0.0476-0.0000  plane waves:   14334
 k-point 21 :   0.4762 0.0476 0.0000  plane waves:   14320
 k-point 22 :   0.0952 0.0952 0.0000  plane waves:   14365
 k-point 23 :   0.1429 0.0952 0.0000  plane waves:   14340
 k-point 24 :   0.1905 0.0952 0.0000  plane waves:   14349
 k-point 25 :   0.2381 0.0952 0.0000  plane waves:   14339
 k-point 26 :   0.2857 0.0952-0.0000  plane waves:   14324
 k-point 27 :   0.3333 0.0952 0.0000  plane waves:   14316
 k-point 28 :   0.3810 0.0952 0.0000  plane waves:   14325
 k-point 29 :   0.4286 0.0952-0.0000  plane waves:   14334
 k-point 30 :   0.1429 0.1429 0.0000  plane waves:   14361
 k-point 31 :   0.1905 0.1429 0.0000  plane waves:   14359
 k-point 32 :   0.2381 0.1429-0.0000  plane waves:   14358
 k-point 33 :   0.2857 0.1429 0.0000  plane waves:   14342
 k-point 34 :   0.3333 0.1429 0.0000  plane waves:   14330
 k-point 35 :   0.3810 0.1429-0.0000  plane waves:   14323
 k-point 36 :   0.4286 0.1429-0.0000  plane waves:   14308
 k-point 37 :   0.1905 0.1905 0.0000  plane waves:   14375
 k-point 38 :   0.2381 0.1905 0.0000  plane waves:   14356
 k-point 39 :   0.2857 0.1905-0.0000  plane waves:   14336
 k-point 40 :   0.3333 0.1905-0.0000  plane waves:   14307
 k-point 41 :   0.3810 0.1905-0.0000  plane waves:   14316
 k-point 42 :   0.2381 0.2381-0.0000  plane waves:   14311
 k-point 43 :   0.2857 0.2381-0.0000  plane waves:   14292
 k-point 44 :   0.3333 0.2381 0.0000  plane waves:   14299
 k-point 45 :   0.3810 0.2381 0.0000  plane waves:   14276
 k-point 46 :   0.2857 0.2857 0.0000  plane waves:   14287
 k-point 47 :   0.3333 0.2857-0.0000  plane waves:   14299
 k-point 48 :   0.3333 0.3333-0.0000  plane waves:   14310

 maximum and minimum number of plane-waves per node :      7231     7125

 maximum number of plane-waves:     14445
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=   73
   IXMIN=   -7   IYMIN=   -7   IZMIN=  -73


 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   186773. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     100100. kBytes
   fftplans  :      13246. kBytes
   grid      :      21143. kBytes
   one-center:         31. kBytes
   wavefun   :      22253. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ =147
  (NGX  = 60   NGY  = 60   NGZ  =588)
  gives a total of  33075 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      25.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         4048 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.219
 Maximum number of real-space cells 6x 6x 1
 Maximum number of reciprocal cells 2x 2x11

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.1777: real time    0.1778
    SETDIJ:  cpu time    0.1347: real time    0.1347
     EDDAV:  cpu time    5.4641: real time    5.4678
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    5.7770: real time    5.7808

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) : 0.1672433E+03  (-0.1026191E+04)
 number of electron      25.0000000 magnetization 
 augmentation part       25.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.000001 electrons x Angstroem
 Tr[quadrupol]       -52.171770

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61679651
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -10925.95650718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        88.98931251
  PAW double counting   =      1467.28067264    -1440.50879222
  entropy T*S    EENTRO =        -0.00388938
  eigenvalues    EBANDS =      -354.65490515
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       167.24327258 eV

  energy without entropy =      167.24716196  energy(sigma->0) =      167.24521727


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




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


     EDDAV:  cpu time    4.3037: real time    4.3065
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    4.3047: real time    4.3076

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1453814E+03  (-0.1438970E+03)
 number of electron      25.0000000 magnetization 
 augmentation part       25.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.000001 electrons x Angstroem
 Tr[quadrupol]       -52.171770

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61679651
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -10925.95650718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        88.98931251
  PAW double counting   =      1467.28067264    -1440.50879222
  entropy T*S    EENTRO =        -0.00234923
  eigenvalues    EBANDS =      -500.03786051
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        21.86185738 eV

  energy without entropy =       21.86420660  energy(sigma->0) =       21.86303199


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




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


     EDDAV:  cpu time    6.1856: real time    6.1895
       DOS:  cpu time    0.0005: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    6.1860: real time    6.1900

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.3835669E+02  (-0.3741923E+02)
 number of electron      25.0000000 magnetization 
 augmentation part       25.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.000001 electrons x Angstroem
 Tr[quadrupol]       -52.171770

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61679651
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -10925.95650718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        88.98931251
  PAW double counting   =      1467.28067264    -1440.50879222
  entropy T*S    EENTRO =        -0.00391359
  eigenvalues    EBANDS =      -538.39298117
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.49482765 eV

  energy without entropy =      -16.49091406  energy(sigma->0) =      -16.49287085


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




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


     EDDAV:  cpu time    4.8019: real time    4.8050
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    4.8024: real time    4.8054

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2257485E+01  (-0.2223423E+01)
 number of electron      25.0000000 magnetization 
 augmentation part       25.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.000001 electrons x Angstroem
 Tr[quadrupol]       -52.171770

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61679651
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -10925.95650718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        88.98931251
  PAW double counting   =      1467.28067264    -1440.50879222
  entropy T*S    EENTRO =        -0.00472775
  eigenvalues    EBANDS =      -540.64965225
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.75231288 eV

  energy without entropy =      -18.74758513  energy(sigma->0) =      -18.74994901


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




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


     EDDAV:  cpu time    5.9555: real time    5.9594
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2620: real time    0.2622
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    6.2225: real time    6.2265

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.7850377E-01  (-0.7816682E-01)
 number of electron      25.0000001 magnetization 
 augmentation part        1.4878181 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.000001 electrons x Angstroem
 Tr[quadrupol]       -52.171770

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22829E+01    rms(broyden)= 0.22828E+01
  rms(prec ) = 0.23148E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61679651
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -10925.95650718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        88.98931251
  PAW double counting   =      1467.28067264    -1440.50879222
  entropy T*S    EENTRO =        -0.00468378
  eigenvalues    EBANDS =      -540.72819999
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.83081665 eV

  energy without entropy =      -18.82613288  energy(sigma->0) =      -18.82847476


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




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


    POTLOK:  cpu time    0.1194: real time    0.1194
    SETDIJ:  cpu time    0.0904: real time    0.0904
     EDDAV:  cpu time    4.6734: real time    4.6765
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2506: real time    0.2507
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    5.1388: real time    5.1422

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.5486341E+01  (-0.5186715E+01)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1493581 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.001671 electrons x Angstroem
 Tr[quadrupol]       -53.293021

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26553E+01    rms(broyden)= 0.26553E+01
  rms(prec ) = 0.26594E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1774
  0.1774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61737120
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -10974.15548047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.36061911
  PAW double counting   =      1952.90718905    -1930.72335861
  entropy T*S    EENTRO =        -0.00555376
  eigenvalues    EBANDS =      -483.82584675
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.34447536 eV

  energy without entropy =      -13.33892160  energy(sigma->0) =      -13.34169848


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




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


    POTLOK:  cpu time    0.1239: real time    0.1239
    SETDIJ:  cpu time    0.0913: real time    0.0914
     EDDAV:  cpu time    5.2055: real time    5.2089
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2432: real time    0.2433
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    5.6683: real time    5.6718

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.1873119E+00  (-0.2452532E+00)
 number of electron      25.0000000 magnetization 
 augmentation part        1.0947165 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.001121 electrons x Angstroem
 Tr[quadrupol]       -53.419953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20397E+01    rms(broyden)= 0.20397E+01
  rms(prec ) = 0.20433E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0006
  1.0006  1.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61718189
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -10976.01083541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.22394564
  PAW double counting   =      2066.13929733    -2044.39339127
  entropy T*S    EENTRO =        -0.00606180
  eigenvalues    EBANDS =      -481.20788470
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.15716345 eV

  energy without entropy =      -13.15110165  energy(sigma->0) =      -13.15413255


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




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


    POTLOK:  cpu time    0.1274: real time    0.1275
    SETDIJ:  cpu time    0.0915: real time    0.0915
     EDDAV:  cpu time    4.9296: real time    4.9329
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2244: real time    0.2245
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    5.3777: real time    5.3813

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.4579163E+00  (-0.4113744E+00)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1504490 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.064341 electrons x Angstroem
 Tr[quadrupol]       -54.099404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000703 eV
 added-field ion interaction          0.022154 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68123E+00    rms(broyden)= 0.68120E+00
  rms(prec ) = 0.68835E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1477
  2.0707  0.6863  0.6863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.63824681
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -10990.53324702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        89.93462422
  PAW double counting   =      2748.81410511    -2728.05755526
  entropy T*S    EENTRO =        -0.00367889
  eigenvalues    EBANDS =      -464.97232702
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.69924719 eV

  energy without entropy =      -12.69556830  energy(sigma->0) =      -12.69740775


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




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


    POTLOK:  cpu time    0.1243: real time    0.1244
    SETDIJ:  cpu time    0.0903: real time    0.0903
     EDDAV:  cpu time    5.4297: real time    5.4334
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2309: real time    0.2310
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    5.8805: real time    5.8844

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.9785202E-01  (-0.2472914E+00)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1306482 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.037942 electrons x Angstroem
 Tr[quadrupol]       -54.380648

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000245 eV
 added-field ion interaction         -0.013064 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46025E+00    rms(broyden)= 0.46025E+00
  rms(prec ) = 0.46714E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9919
  2.1982  0.6253  0.6253  0.5188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.60348717
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -10999.75702247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.03228580
  PAW double counting   =      3022.36395176    -3002.76777614
  entropy T*S    EENTRO =        -0.00319440
  eigenvalues    EBANDS =      -454.55371175
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.60139517 eV

  energy without entropy =      -12.59820077  energy(sigma->0) =      -12.59979797


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




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


    POTLOK:  cpu time    0.1278: real time    0.1279
    SETDIJ:  cpu time    0.0911: real time    0.0911
     EDDAV:  cpu time    5.4082: real time    5.4118
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2160: real time    0.2161
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    5.8477: real time    5.8515

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.5788208E-01  (-0.3740245E-01)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1211344 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.021611 electrons x Angstroem
 Tr[quadrupol]       -54.443839

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000079 eV
 added-field ion interaction          0.007441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26022E+00    rms(broyden)= 0.26022E+00
  rms(prec ) = 0.26042E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1478
  2.1564  1.6339  0.7511  0.7511  0.4464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62415786
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11001.32263545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.03711744
  PAW double counting   =      3052.38229472    -3033.05940842
  entropy T*S    EENTRO =        -0.00305257
  eigenvalues    EBANDS =      -452.68257153
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54351309 eV

  energy without entropy =      -12.54046052  energy(sigma->0) =      -12.54198680


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




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


    POTLOK:  cpu time    0.1290: real time    0.1291
    SETDIJ:  cpu time    0.0910: real time    0.0910
     EDDAV:  cpu time    5.2796: real time    5.2830
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2254: real time    0.2255
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    5.7299: real time    5.7336

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.8623136E-02  (-0.4773672E-02)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1283078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.022371 electrons x Angstroem
 Tr[quadrupol]       -54.442095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000085 eV
 added-field ion interaction          0.007703 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11910E+00    rms(broyden)= 0.11910E+00
  rms(prec ) = 0.12003E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2931
  2.7998  1.9527  1.1830  0.6877  0.6877  0.4474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62441405
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11000.79112844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        89.98357874
  PAW double counting   =      3028.21117316    -3009.32026279
  entropy T*S    EENTRO =        -0.00279977
  eigenvalues    EBANDS =      -452.73769604
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.55213622 eV

  energy without entropy =      -12.54933646  energy(sigma->0) =      -12.55073634


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




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


    POTLOK:  cpu time    0.1273: real time    0.1274
    SETDIJ:  cpu time    0.0905: real time    0.0905
     EDDAV:  cpu time    5.8645: real time    5.8685
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2195: real time    0.2196
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    6.3069: real time    6.3110

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.4274794E-02  (-0.5658965E-02)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1154855 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.027169 electrons x Angstroem
 Tr[quadrupol]       -54.484503

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000125 eV
 added-field ion interaction          0.009355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34714E-01    rms(broyden)= 0.34708E-01
  rms(prec ) = 0.35160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2102
  2.4309  2.4309  1.0119  0.6694  0.6694  0.8176  0.4414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62602563
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.48730415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00838880
  PAW double counting   =      3015.35569867    -2996.88571624
  entropy T*S    EENTRO =        -0.00315498
  eigenvalues    EBANDS =      -450.64238401
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54786143 eV

  energy without entropy =      -12.54470644  energy(sigma->0) =      -12.54628394


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




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


    POTLOK:  cpu time    0.1298: real time    0.1299
    SETDIJ:  cpu time    0.0898: real time    0.0898
     EDDAV:  cpu time    5.0298: real time    5.0331
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2249: real time    0.2250
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    5.4796: real time    5.4831

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.3182666E-03  (-0.2698536E-03)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1152222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.026246 electrons x Angstroem
 Tr[quadrupol]       -54.469391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000117 eV
 added-field ion interaction          0.009037 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22470E-01    rms(broyden)= 0.22470E-01
  rms(prec ) = 0.22740E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2834
  2.8074  2.2573  1.2499  1.2499  0.4441  0.6876  0.6876  0.8832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62571626
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.09691875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        89.99980307
  PAW double counting   =      3001.34151430    -2982.86886053
  entropy T*S    EENTRO =        -0.00300326
  eigenvalues    EBANDS =      -451.02701565
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54817970 eV

  energy without entropy =      -12.54517644  energy(sigma->0) =      -12.54667807


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




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


    POTLOK:  cpu time    0.1300: real time    0.1300
    SETDIJ:  cpu time    0.0914: real time    0.0914
     EDDAV:  cpu time    5.2082: real time    5.2116
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    5.6617: real time    5.6654

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.4447933E-03  (-0.3055661E-04)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1147376 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.026908 electrons x Angstroem
 Tr[quadrupol]       -54.467204

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000123 eV
 added-field ion interaction          0.009265 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86515E-02    rms(broyden)= 0.86514E-02
  rms(prec ) = 0.89721E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3503
  2.6754  2.3493  2.3493  1.0764  1.0764  0.4437  0.6834  0.6834  0.8156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62593814
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.25800239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        89.99979964
  PAW double counting   =      2996.36707132    -2977.93009787
  entropy T*S    EENTRO =        -0.00297288
  eigenvalues    EBANDS =      -450.83094531
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54862449 eV

  energy without entropy =      -12.54565161  energy(sigma->0) =      -12.54713805


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




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


    POTLOK:  cpu time    0.1214: real time    0.1214
    SETDIJ:  cpu time    0.0903: real time    0.0903
     EDDAV:  cpu time    5.7603: real time    5.7641
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    6.2046: real time    6.2086

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.2652064E-03  (-0.5406716E-04)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1134442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.026971 electrons x Angstroem
 Tr[quadrupol]       -54.465394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000124 eV
 added-field ion interaction          0.009287 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22287E-02    rms(broyden)= 0.22278E-02
  rms(prec ) = 0.25137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3944
  3.2690  2.3188  2.3188  1.2689  1.2689  0.4438  0.6822  0.6822  0.8458  0.8458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62595921
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.45894942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00274749
  PAW double counting   =      2992.71792588    -2974.28699943
  entropy T*S    EENTRO =        -0.00290862
  eigenvalues    EBANDS =      -450.62724967
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54888970 eV

  energy without entropy =      -12.54598108  energy(sigma->0) =      -12.54743539


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




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


    POTLOK:  cpu time    0.1283: real time    0.1284
    SETDIJ:  cpu time    0.0911: real time    0.0911
     EDDAV:  cpu time    4.8395: real time    4.8427
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    5.2921: real time    5.2954

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.1469188E-03  (-0.5045768E-05)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1133490 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.027759 electrons x Angstroem
 Tr[quadrupol]       -54.464912

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000131 eV
 added-field ion interaction          0.009558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23829E-02    rms(broyden)= 0.23828E-02
  rms(prec ) = 0.25110E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5032
  3.8498  2.4335  2.4335  2.0785  0.4438  0.6826  0.6826  1.0982  1.0982  0.8671
  0.8671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62622324
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.61044524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00291507
  PAW double counting   =      2991.29011636    -2972.86503625
  entropy T*S    EENTRO =        -0.00291915
  eigenvalues    EBANDS =      -450.47047550
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54903661 eV

  energy without entropy =      -12.54611746  energy(sigma->0) =      -12.54757704


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




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


    POTLOK:  cpu time    0.1250: real time    0.1251
    SETDIJ:  cpu time    0.0915: real time    0.0916
     EDDAV:  cpu time    4.9759: real time    4.9791
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2306: real time    0.2307
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    5.4300: real time    5.4334

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.9205284E-04  (-0.3933426E-05)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1135302 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.028511 electrons x Angstroem
 Tr[quadrupol]       -54.464650

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000138 eV
 added-field ion interaction          0.009817 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19640E-02    rms(broyden)= 0.19639E-02
  rms(prec ) = 0.20109E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5620
  4.6836  2.6504  2.1641  1.8252  1.8252  0.4438  0.6828  0.6828  1.0104  1.0104
  0.8825  0.8825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62647497
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.76820053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00319115
  PAW double counting   =      2991.24942003    -2972.82125945
  entropy T*S    EENTRO =        -0.00292339
  eigenvalues    EBANDS =      -450.31641630
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54912867 eV

  energy without entropy =      -12.54620528  energy(sigma->0) =      -12.54766697


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




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


    POTLOK:  cpu time    0.1316: real time    0.1317
    SETDIJ:  cpu time    0.0921: real time    0.0921
     EDDAV:  cpu time    5.8256: real time    5.8292
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1847: real time    0.1847
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    6.2399: real time    6.2437

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.3608098E-04  (-0.1011768E-05)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1136203 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.029116 electrons x Angstroem
 Tr[quadrupol]       -54.464260

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000144 eV
 added-field ion interaction          0.010025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13362E-02    rms(broyden)= 0.13362E-02
  rms(prec ) = 0.13616E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6985
  5.7554  2.6918  2.6918  2.1126  2.1126  0.4438  0.6827  0.6827  1.1281  1.1281
  0.9090  0.9090  0.8333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62667745
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.85106169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00377191
  PAW double counting   =      2991.06577151    -2972.63663981
  entropy T*S    EENTRO =        -0.00294057
  eigenvalues    EBANDS =      -450.23532841
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54916475 eV

  energy without entropy =      -12.54622418  energy(sigma->0) =      -12.54769447


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




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


    POTLOK:  cpu time    0.1427: real time    0.1428
    SETDIJ:  cpu time    0.0926: real time    0.0926
     EDDAV:  cpu time    5.3319: real time    5.3349
       DOS:  cpu time    0.0008: real time    0.0007
    CHARGE:  cpu time    0.2493: real time    0.2495
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    5.8249: real time    5.8282

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.2503219E-04  (-0.7556787E-06)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1136956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.029475 electrons x Angstroem
 Tr[quadrupol]       -54.463810

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000148 eV
 added-field ion interaction          0.010149 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80096E-03    rms(broyden)= 0.80096E-03
  rms(prec ) = 0.81081E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7675
  6.4035  2.9852  2.9852  2.3191  1.7853  1.7853  0.4438  0.6828  0.6828  1.1159
  0.9349  0.9349  0.8436  0.8436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62679752
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.90241004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00392932
  PAW double counting   =      2991.52364204    -2973.09656944
  entropy T*S    EENTRO =        -0.00293916
  eigenvalues    EBANDS =      -450.18222489
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54918978 eV

  energy without entropy =      -12.54625062  energy(sigma->0) =      -12.54772020


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




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


    POTLOK:  cpu time    0.1641: real time    0.1642
    SETDIJ:  cpu time    0.0941: real time    0.0942
     EDDAV:  cpu time    4.4469: real time    4.4496
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2140: real time    0.2141
    MIXING:  cpu time    0.0100: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    4.9295: real time    4.9324

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1204644E-04  (-0.1646866E-06)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1137430 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.029677 electrons x Angstroem
 Tr[quadrupol]       -54.462961

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000150 eV
 added-field ion interaction          0.010219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14722E-03    rms(broyden)= 0.14721E-03
  rms(prec ) = 0.16634E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7773
  6.7730  3.2541  2.5770  2.5770  1.9218  1.9218  0.4438  0.6827  0.6827  1.0715
  1.0715  0.9840  0.9123  0.9123  0.8739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62686508
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.90258041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00392829
  PAW double counting   =      2991.58640571    -2973.15884270
  entropy T*S    EENTRO =        -0.00294018
  eigenvalues    EBANDS =      -450.18262249
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54920183 eV

  energy without entropy =      -12.54626165  energy(sigma->0) =      -12.54773174


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




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


    POTLOK:  cpu time    0.1660: real time    0.1661
    SETDIJ:  cpu time    0.0912: real time    0.0913
     EDDAV:  cpu time    4.3260: real time    4.3288
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.3216: real time    0.3218
    MIXING:  cpu time    0.0098: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    4.9150: real time    4.9181

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5518142E-05  (-0.4744215E-07)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1137702 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.029795 electrons x Angstroem
 Tr[quadrupol]       -54.462257

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000151 eV
 added-field ion interaction          0.010259 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13684E-03    rms(broyden)= 0.13684E-03
  rms(prec ) = 0.14779E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8470
  6.9978  4.0488  2.6195  2.6195  2.1150  1.7756  1.7756  0.4438  0.6828  0.6828
  1.1515  1.0032  1.0032  0.8901  0.8901  0.8536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62690429
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.89028478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00391249
  PAW double counting   =      2991.55734978    -2973.12921582
  entropy T*S    EENTRO =        -0.00294188
  eigenvalues    EBANDS =      -450.19551629
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54920735 eV

  energy without entropy =      -12.54626547  energy(sigma->0) =      -12.54773641


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




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


    POTLOK:  cpu time    0.1509: real time    0.1509
    SETDIJ:  cpu time    0.0916: real time    0.0916
     EDDAV:  cpu time    4.0474: real time    4.0499
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.3050: real time    0.3052
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    4.6043: real time    4.6071

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.6469427E-05  (-0.9493957E-07)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1137822 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.029920 electrons x Angstroem
 Tr[quadrupol]       -54.461330

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000152 eV
 added-field ion interaction          0.010302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21469E-03    rms(broyden)= 0.21468E-03
  rms(prec ) = 0.21727E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9108
  7.2964  4.6504  2.7970  2.7970  2.4885  1.8777  1.8777  0.4438  0.6827  0.6827
  1.1400  1.1400  1.0589  0.9204  0.9204  0.8552  0.8552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62694621
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.87037888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00388609
  PAW double counting   =      2991.57524476    -2973.14679416
  entropy T*S    EENTRO =        -0.00294132
  eigenvalues    EBANDS =      -450.21576137
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54921381 eV

  energy without entropy =      -12.54627249  energy(sigma->0) =      -12.54774315


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




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


    POTLOK:  cpu time    0.1562: real time    0.1563
    SETDIJ:  cpu time    0.2159: real time    0.2160
     EDDAV:  cpu time    4.2620: real time    4.2648
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2212: real time    0.2213
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    4.8637: real time    4.8668

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2228181E-05  (-0.3155854E-07)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1137761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.029984 electrons x Angstroem
 Tr[quadrupol]       -54.460900

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000153 eV
 added-field ion interaction          0.010324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79537E-04    rms(broyden)= 0.79535E-04
  rms(prec ) = 0.81103E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9343
  7.5644  5.3499  3.0140  2.6034  2.6034  1.9559  1.6129  1.6129  0.4438  0.6828
  0.6828  1.1054  1.1054  0.9295  0.9295  0.8836  0.8836  0.8535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62696752
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.85937962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00391039
  PAW double counting   =      2991.56171556    -2973.13344869
  entropy T*S    EENTRO =        -0.00294086
  eigenvalues    EBANDS =      -450.22662521
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54921604 eV

  energy without entropy =      -12.54627518  energy(sigma->0) =      -12.54774561


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




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


    POTLOK:  cpu time    0.1321: real time    0.1322
    SETDIJ:  cpu time    0.0925: real time    0.0925
     EDDAV:  cpu time    3.9127: real time    3.9152
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2202: real time    0.2203
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    4.3650: real time    4.3677

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.7595293E-06  (-0.3660109E-08)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1137722 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.030004 electrons x Angstroem
 Tr[quadrupol]       -54.460819

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000153 eV
 added-field ion interaction          0.010331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33108E-04    rms(broyden)= 0.33108E-04
  rms(prec ) = 0.35071E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9591
  7.6159  5.7567  3.1387  2.6498  2.5066  2.0549  2.0549  1.5790  0.4438  0.6828
  0.6828  1.2878  1.1407  1.1407  0.9499  0.9499  0.8688  0.8688  0.8502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62697432
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.85544352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00390190
  PAW double counting   =      2991.56098984    -2973.13288891
  entropy T*S    EENTRO =        -0.00294109
  eigenvalues    EBANDS =      -450.23039421
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54921680 eV

  energy without entropy =      -12.54627571  energy(sigma->0) =      -12.54774626


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




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


    POTLOK:  cpu time    0.1286: real time    0.1287
    SETDIJ:  cpu time    0.0913: real time    0.0913
     EDDAV:  cpu time    3.8028: real time    3.8053
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2129: real time    0.2130
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    4.2431: real time    4.2457

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.8965246E-06  (-0.1599941E-08)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1137701 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.030008 electrons x Angstroem
 Tr[quadrupol]       -54.460823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000153 eV
 added-field ion interaction          0.010332 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89609E-05    rms(broyden)= 0.89597E-05
  rms(prec ) = 0.11384E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0275
  8.0960  5.8899  3.9912  2.7537  2.7537  2.4173  1.7874  1.7874  1.3524  1.3524
  0.4438  0.6828  0.6828  0.9611  0.9611  1.0233  1.0233  0.8776  0.8776  0.8358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62697548
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.85257835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00389805
  PAW double counting   =      2991.55298265    -2973.12497801
  entropy T*S    EENTRO =        -0.00294084
  eigenvalues    EBANDS =      -450.23316154
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54921770 eV

  energy without entropy =      -12.54627685  energy(sigma->0) =      -12.54774728


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




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


    POTLOK:  cpu time    0.1229: real time    0.1229
    SETDIJ:  cpu time    0.0916: real time    0.0916
     EDDAV:  cpu time    3.7731: real time    3.7756
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2125: real time    0.2126
    MIXING:  cpu time    0.0115: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time    4.2120: real time    4.2146

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.7409967E-06  (-0.1609341E-08)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1137694 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.030007 electrons x Angstroem
 Tr[quadrupol]       -54.460873

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000153 eV
 added-field ion interaction          0.010332 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31340E-04    rms(broyden)= 0.31340E-04
  rms(prec ) = 0.31630E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0667
  8.3549  6.3115  4.2610  2.9488  2.5330  2.5330  1.9854  1.9854  1.6822  0.4438
  0.6828  0.6828  1.2047  1.2047  1.0541  1.0541  0.9450  0.9450  0.8719  0.8719
  0.8457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62697524
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.85045306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00389281
  PAW double counting   =      2991.54795937    -2973.12005058
  entropy T*S    EENTRO =        -0.00294076
  eigenvalues    EBANDS =      -450.23518633
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54921844 eV

  energy without entropy =      -12.54627768  energy(sigma->0) =      -12.54774806


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




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


    POTLOK:  cpu time    0.1289: real time    0.1289
    SETDIJ:  cpu time    0.0907: real time    0.0907
     EDDAV:  cpu time    3.5763: real time    3.5785
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2854: real time    0.2855
    MIXING:  cpu time    0.0130: real time    0.0130
    --------------------------------------------
      LOOP:  cpu time    4.0947: real time    4.0971

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2195366E-06  (-0.1976322E-09)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1137700 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.030002 electrons x Angstroem
 Tr[quadrupol]       -54.460909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000153 eV
 added-field ion interaction          0.010330 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12364E-04    rms(broyden)= 0.12364E-04
  rms(prec ) = 0.12519E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0952
  8.6840  6.4130  4.8510  2.9609  2.6049  2.6049  2.2726  1.8002  1.8002  1.3659
  0.4438  0.6828  0.6828  1.2700  1.1198  1.1198  0.9412  0.9412  0.9265  0.8555
  0.8765  0.8765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62697376
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.85001084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00389249
  PAW double counting   =      2991.54824566    -2973.12028307
  entropy T*S    EENTRO =        -0.00294089
  eigenvalues    EBANDS =      -450.23568064
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54921866 eV

  energy without entropy =      -12.54627777  energy(sigma->0) =      -12.54774822


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




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


    POTLOK:  cpu time    0.1557: real time    0.1558
    SETDIJ:  cpu time    0.2182: real time    0.2182
     EDDAV:  cpu time    3.5676: real time    3.5699
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2192: real time    0.2193
    MIXING:  cpu time    0.0095: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    4.1705: real time    4.1731

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1111689E-06  (-0.7465451E-10)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1137705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.029996 electrons x Angstroem
 Tr[quadrupol]       -54.460938

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000153 eV
 added-field ion interaction          0.010328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61309E-05    rms(broyden)= 0.61308E-05
  rms(prec ) = 0.62337E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1265
  9.0371  6.6562  5.1620  3.3140  2.7003  2.7003  2.1333  2.0132  2.0132  1.5497
  0.4438  0.6828  0.6828  1.1606  1.1606  1.1054  1.0361  0.9495  0.9495  0.8748
  0.8748  0.8548  0.8548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62697155
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.84984679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00389273
  PAW double counting   =      2991.54884849    -2973.12086517
  entropy T*S    EENTRO =        -0.00294087
  eigenvalues    EBANDS =      -450.23586358
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54921877 eV

  energy without entropy =      -12.54627790  energy(sigma->0) =      -12.54774834


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




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


    POTLOK:  cpu time    0.1318: real time    0.1318
    SETDIJ:  cpu time    0.0904: real time    0.0904
     EDDAV:  cpu time    3.3993: real time    3.4015
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    3.6218: real time    3.6241

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.4400863E-07  ( 0.1961928E-11)
 number of electron      25.0000000 magnetization 
 augmentation part        1.1137705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000      0.029991 electrons x Angstroem
 Tr[quadrupol]       -54.460955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000153 eV
 added-field ion interaction          0.010326 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.62696978
  Ewald energy   TEWEN  =      9362.88275940
  -Hartree energ DENC   =    -11002.84982789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        90.00389390
  PAW double counting   =      2991.54968277    -2973.12169013
  entropy T*S    EENTRO =        -0.00294088
  eigenvalues    EBANDS =      -450.23589123
  atomic energy  EATOM  =      1950.59782546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.54921881 eV

  energy without entropy =      -12.54627794  energy(sigma->0) =      -12.54774838


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




 average (electrostatic) potential at core
  the test charge radii are     0.7089  1.1929
  (the norm of the test charge is              1.0000)
       1 -69.8763       2 -44.2689       3 -43.5300
 
 
 
 E-fermi :  -2.1582     XC(G=0):  -1.8451     alpha+bet : -1.4302


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -38.3270      2.00000
      2     -37.6307      2.00000
      3     -20.5737      2.00000
      4     -20.1978      2.00000
      5     -20.1978      2.00000
      6     -19.7970      2.00000
      7     -19.5051      2.00000
      8     -19.5051      2.00000
      9     -14.4468      2.00000
     10      -5.4640      2.00000
     11      -4.1859      2.00000
     12      -4.1859      2.00000
     13      -3.4941      2.00000
     14      -2.4184      2.00000
     15      -0.5328      0.00000
     16       0.2470      0.00000

 k-point     2 :       0.0476   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -38.3264      2.00000
      2     -37.6300      2.00000
      3     -20.5716      2.00000
      4     -20.2075      2.00000
      5     -20.1998      2.00000
      6     -19.7952      2.00000
      7     -19.5160      2.00000
      8     -19.5070      2.00000
      9     -14.4396      2.00000
     10      -5.4314      2.00000
     11      -4.2638      2.00000
     12      -4.1789      2.00000
     13      -3.3939      2.00000
     14      -2.4061      2.00000
     15      -0.5066      0.00000
     16       0.1764      0.00000

 k-point     3 :       0.0952   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -38.3244      2.00000
      2     -37.6281      2.00000
      3     -20.5657      2.00000
      4     -20.2353      2.00000
      5     -20.2058      2.00000
      6     -19.7906      2.00000
      7     -19.5473      2.00000
      8     -19.5125      2.00000
      9     -14.4191      2.00000
     10      -5.3376      2.00000
     11      -4.4159      2.00000
     12      -4.1589      2.00000
     13      -3.1755      2.00000
     14      -2.3684      2.00000
     15      -0.4644      0.00000
     16       0.0219      0.00000

 k-point     4 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -38.3213      2.00000
      2     -37.6250      2.00000
      3     -20.5574      2.00000
      4     -20.2768      2.00000
      5     -20.2151      2.00000
      6     -19.7847      2.00000
      7     -19.5948      2.00000
      8     -19.5210      2.00000
      9     -14.3890      2.00000
     10      -5.1961      2.00000
     11      -4.5574      2.00000
     12      -4.1292      2.00000
     13      -2.9248      2.00000
     14      -2.3014      1.99995
     15      -0.5532      0.00000
     16       0.0195      0.00000

 k-point     5 :       0.1905   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -38.3174      2.00000
      2     -37.6212      2.00000
      3     -20.5489      2.00000
      4     -20.3259      2.00000
      5     -20.2269      2.00000
      6     -19.7791      2.00000
      7     -19.6526      2.00000
      8     -19.5319      2.00000
      9     -14.3540      2.00000
     10      -5.0446      2.00000
     11      -4.6380      2.00000
     12      -4.0942      2.00000
     13      -2.6812      2.00000
     14      -2.1956      1.70995
     15      -0.7658      0.00000
     16       0.2099      0.00000

 k-point     6 :       0.2381    0.0000    0.0000
  band No.  band energies     occupation 
      1     -38.3130      2.00000
      2     -37.6168      2.00000
      3     -20.5448      2.00000
      4     -20.3743      2.00000
      5     -20.2401      2.00000
      6     -19.7759      2.00000
      7     -19.7132      2.00000
      8     -19.5440      2.00000
      9     -14.3190      2.00000
     10      -4.9697      2.00000
     11      -4.5843      2.00000
     12      -4.0586      2.00000
     13      -2.4666      2.00000
     14      -2.0385      0.00071
     15      -0.9772      0.00000
     16       0.3847      0.00000

 k-point     7 :       0.2857    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -38.3085      2.00000
      2     -37.6123      2.00000
      3     -20.5525      2.00000
      4     -20.4113      2.00000
      5     -20.2536      2.00000
      6     -19.7888      2.00000
      7     -19.7570      2.00000
      8     -19.5564      2.00000
      9     -14.2876      2.00000
     10      -4.9785      2.00000
     11      -4.4168      2.00000
     12      -4.0266      2.00000
     13      -2.2782      1.99931
     14      -1.8333      0.00000
     15      -1.1480      0.00000
     16       0.2656      0.00000

 k-point     8 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -38.3043      2.00000
      2     -37.6082      2.00000
      3     -20.5760      2.00000
      4     -20.4291      2.00000
      5     -20.2662      2.00000
      6     -19.8346      2.00000
      7     -19.7617      2.00000
      8     -19.5679      2.00000
      9     -14.2622      2.00000
     10      -4.9987      2.00000
     11      -4.2410      2.00000
     12      -4.0006      2.00000
     13      -2.0922      0.06192
     14      -1.6063      0.00000
     15      -1.2666      0.00000
     16       0.1760      0.00000

 k-point     9 :       0.3810   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -38.3008      2.00000
      2     -37.6047      2.00000
      3     -20.6066      2.00000
      4     -20.4335      2.00000
      5     -20.2767      2.00000
      6     -19.8759      2.00000
      7     -19.7611      2.00000
      8     -19.5775      2.00000
      9     -14.2436      2.00000
     10      -5.0110      2.00000
     11      -4.1038      2.00000
     12      -3.9816      2.00000
     13      -1.9094      0.00000
     14      -1.3893      0.00000
     15      -1.3132      0.00000
     16       0.1233      0.00000

 k-point    10 :       0.4286   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -38.2982      2.00000
      2     -37.6021      2.00000
      3     -20.6323      2.00000
      4     -20.4333      2.00000
      5     -20.2842      2.00000
      6     -19.9046      2.00000
      7     -19.7604      2.00000
      8     -19.5844      2.00000
      9     -14.2318      2.00000
     10      -5.0159      2.00000
     11      -4.0169      2.00000
     12      -3.9696      2.00000
     13      -1.7830      0.00000
     14      -1.3049      0.00000
     15      -1.1600      0.00000
     16       0.0956      0.00000

 k-point    11 :       0.4762    0.0000    0.0000
  band No.  band energies     occupation 
      1     -38.2969      2.00000
      2     -37.6008      2.00000
      3     -20.6465      2.00000
      4     -20.4325      2.00000
      5     -20.2881      2.00000
      6     -19.9192      2.00000
      7     -19.7600      2.00000
      8     -19.5880      2.00000
      9     -14.2261      2.00000
     10      -5.0171      2.00000
     11      -3.9763      2.00000
     12      -3.9639      2.00000
     13      -1.7394      0.00000
     14      -1.2465      0.00000
     15      -0.9949      0.00000
     16       0.0711      0.00000

 k-point    12 :       0.0476    0.0476    0.0000
  band No.  band energies     occupation 
      1     -38.3251      2.00000
      2     -37.6287      2.00000
      3     -20.5676      2.00000
      4     -20.2261      2.00000
      5     -20.2040      2.00000
      6     -19.7920      2.00000
      7     -19.5369      2.00000
      8     -19.5109      2.00000
      9     -14.4257      2.00000
     10      -5.3681      2.00000
     11      -4.3740      2.00000
     12      -4.1655      2.00000
     13      -3.2393      2.00000
     14      -2.3812      2.00000
     15      -0.4705      0.00000
     16       0.0603      0.00000

 k-point    13 :       0.0952    0.0476   -0.0000
  band No.  band energies     occupation 
      1     -38.3225      2.00000
      2     -37.6262      2.00000
      3     -20.5605      2.00000
      4     -20.2601      2.00000
      5     -20.2123      2.00000
      6     -19.7868      2.00000
      7     -19.5758      2.00000
      8     -19.5184      2.00000
      9     -14.4005      2.00000
     10      -5.2489      2.00000
     11      -4.5132      2.00000
     12      -4.1411      2.00000
     13      -3.0131      2.00000
     14      -2.3289      2.00000
     15      -0.4959      0.00000
     16      -0.0100      0.00000

 k-point    14 :       0.1429    0.0476   -0.0000
  band No.  band energies     occupation 
      1     -38.3191      2.00000
      2     -37.6228      2.00000
      3     -20.5519      2.00000
      4     -20.3046      2.00000
      5     -20.2237      2.00000
      6     -19.7811      2.00000
      7     -19.6277      2.00000
      8     -19.5288      2.00000
      9     -14.3680      2.00000
     10      -5.0947      2.00000
     11      -4.6250      2.00000
     12      -4.1094      2.00000
     13      -2.7710      2.00000
     14      -2.2430      1.98350
     15      -0.6703      0.00000
     16       0.1175      0.00000

 k-point    15 :       0.1905    0.0476    0.0000
  band No.  band energies     occupation 
      1     -38.3149      2.00000
      2     -37.6187      2.00000
      3     -20.5453      2.00000
      4     -20.3527      2.00000
      5     -20.2372      2.00000
      6     -19.7765      2.00000
      7     -19.6864      2.00000
      8     -19.5410      2.00000
      9     -14.3330      2.00000
     10      -4.9670      2.00000
     11      -4.6480      2.00000
     12      -4.0750      2.00000
     13      -2.5447      2.00000
     14      -2.1111      0.18286
     15      -0.8817      0.00000
     16       0.3422      0.00000

 k-point    16 :       0.2381    0.0476    0.0000
  band No.  band energies     occupation 
      1     -38.3104      2.00000
      2     -37.6142      2.00000
      3     -20.5463      2.00000
      4     -20.3951      2.00000
      5     -20.2516      2.00000
      6     -19.7771      2.00000
      7     -19.7420      2.00000
      8     -19.5541      2.00000
      9     -14.2999      2.00000
     10      -4.9464      2.00000
     11      -4.5212      2.00000
     12      -4.0423      2.00000
     13      -2.3476      2.00000
     14      -1.9259      0.00000
     15      -1.0655      0.00000
     16       0.2864      0.00000

 k-point    17 :       0.2857    0.0476   -0.0000
  band No.  band energies     occupation 
      1     -38.3061      2.00000
      2     -37.6099      2.00000
      3     -20.5619      2.00000
      4     -20.4215      2.00000
      5     -20.2655      2.00000
      6     -19.8106      2.00000
      7     -19.7613      2.00000
      8     -19.5668      2.00000
      9     -14.2716      2.00000
     10      -4.9677      2.00000
     11      -4.3397      2.00000
     12      -4.0143      2.00000
     13      -2.1642      1.13464
     14      -1.7039      0.00000
     15      -1.2040      0.00000
     16       0.1769      0.00000

 k-point    18 :       0.3333    0.0476   -0.0000
  band No.  band energies     occupation 
      1     -38.3022      2.00000
      2     -37.6061      2.00000
      3     -20.5898      2.00000
      4     -20.4311      2.00000
      5     -20.2777      2.00000
      6     -19.8556      2.00000
      7     -19.7613      2.00000
      8     -19.5780      2.00000
      9     -14.2498      2.00000
     10      -4.9846      2.00000
     11      -4.1803      2.00000
     12      -3.9929      2.00000
     13      -1.9780      0.00000
     14      -1.4732      0.00000
     15      -1.2891      0.00000
     16       0.1082      0.00000

 k-point    19 :       0.3810    0.0476   -0.0000
  band No.  band energies     occupation 
      1     -38.2991      2.00000
      2     -37.6031      2.00000
      3     -20.6182      2.00000
      4     -20.4323      2.00000
      5     -20.2872      2.00000
      6     -19.8904      2.00000
      7     -19.7604      2.00000
      8     -19.5868      2.00000
      9     -14.2347      2.00000
     10      -4.9927      2.00000
     11      -4.0674      2.00000
     12      -3.9785      2.00000
     13      -1.8154      0.00000
     14      -1.3120      0.00000
     15      -1.2458      0.00000
     16       0.0748      0.00000

 k-point    20 :       0.4286    0.0476   -0.0000
  band No.  band energies     occupation 
      1     -38.2972      2.00000
      2     -37.6011      2.00000
      3     -20.6381      2.00000
      4     -20.4315      2.00000
      5     -20.2932      2.00000
      6     -19.9118      2.00000
      7     -19.7598      2.00000
      8     -19.5924      2.00000
      9     -14.2260      2.00000
     10      -4.9953      2.00000
     11      -4.0025      2.00000
     12      -3.9713      2.00000
     13      -1.7307      0.00000
     14      -1.2603      0.00000
     15      -1.0533      0.00000
     16       0.0651      0.00000

 k-point    21 :       0.4762    0.0476    0.0000
  band No.  band energies     occupation 
      1     -38.2965      2.00000
      2     -37.6005      2.00000
      3     -20.6452      2.00000
      4     -20.4311      2.00000
      5     -20.2953      2.00000
      6     -19.9191      2.00000
      7     -19.7596      2.00000
      8     -19.5943      2.00000
      9     -14.2232      2.00000
     10      -4.9958      2.00000
     11      -3.9787      2.00000
     12      -3.9723      2.00000
     13      -1.7116      0.00000
     14      -1.2265      0.00000
     15      -0.9588      0.00000
     16       0.1079      0.00000

 k-point    22 :       0.0952    0.0952    0.0000
  band No.  band energies     occupation 
      1     -38.3196      2.00000
      2     -37.6233      2.00000
      3     -20.5531      2.00000
      4     -20.2961      2.00000
      5     -20.2237      2.00000
      6     -19.7818      2.00000
      7     -19.6182      2.00000
      8     -19.5285      2.00000
      9     -14.3729      2.00000
     10      -5.1119      2.00000
     11      -4.6192      2.00000
     12      -4.1154      2.00000
     13      -2.8023      2.00000
     14      -2.2582      1.99530
     15      -0.6321      0.00000
     16       0.0853      0.00000

 k-point    23 :       0.1429    0.0952    0.0000
  band No.  band energies     occupation 
      1     -38.3159      2.00000
      2     -37.6196      2.00000
      3     -20.5459      2.00000
      4     -20.3381      2.00000
      5     -20.2386      2.00000
      6     -19.7771      2.00000
      7     -19.6697      2.00000
      8     -19.5418      2.00000
      9     -14.3405      2.00000
     10      -4.9534      2.00000
     11      -4.6932      2.00000
     12      -4.0856      2.00000
     13      -2.5823      2.00000
     14      -2.1466      0.74272
     15      -0.8157      0.00000
     16       0.2729      0.00000

 k-point    24 :       0.1905    0.0952    0.0000
  band No.  band energies     occupation 
      1     -38.3117      2.00000
      2     -37.6155      2.00000
      3     -20.5433      2.00000
      4     -20.3790      2.00000
      5     -20.2555      2.00000
      6     -19.7742      2.00000
      7     -19.7237      2.00000
      8     -19.5567      2.00000
      9     -14.3077      2.00000
     10      -4.8754      2.00000
     11      -4.6410      2.00000
     12      -4.0556      2.00000
     13      -2.3791      2.00000
     14      -1.9829      0.00000
     15      -0.9865      0.00000
     16       0.2586      0.00000

 k-point    25 :       0.2381    0.0952    0.0000
  band No.  band energies     occupation 
      1     -38.3074      2.00000
      2     -37.6112      2.00000
      3     -20.5513      2.00000
      4     -20.4096      2.00000
      5     -20.2725      2.00000
      6     -19.7889      2.00000
      7     -19.7597      2.00000
      8     -19.5718      2.00000
      9     -14.2780      2.00000
     10      -4.8948      2.00000
     11      -4.4669      2.00000
     12      -4.0286      2.00000
     13      -2.1952      1.70432
     14      -1.7716      0.00000
     15      -1.1213      0.00000
     16       0.1214      0.00000

 k-point    26 :       0.2857    0.0952   -0.0000
  band No.  band energies     occupation 
      1     -38.3033      2.00000
      2     -37.6072      2.00000
      3     -20.5724      2.00000
      4     -20.4246      2.00000
      5     -20.2879      2.00000
      6     -19.8326      2.00000
      7     -19.7618      2.00000
      8     -19.5859      2.00000
      9     -14.2535      2.00000
     10      -4.9166      2.00000
     11      -4.2939      2.00000
     12      -4.0067      2.00000
     13      -2.0135      0.00004
     14      -1.5380      0.00000
     15      -1.2140      0.00000
     16       0.0275      0.00000

 k-point    27 :       0.3333    0.0952    0.0000
  band No.  band energies     occupation 
      1     -38.2999      2.00000
      2     -37.6038      2.00000
      3     -20.5991      2.00000
      4     -20.4285      2.00000
      5     -20.3005      2.00000
      6     -19.8710      2.00000
      7     -19.7605      2.00000
      8     -19.5976      2.00000
      9     -14.2353      2.00000
     10      -4.9283      2.00000
     11      -4.1581      2.00000
     12      -3.9907      2.00000
     13      -1.8353      0.00000
     14      -1.3146      0.00000
     15      -1.2524      0.00000
     16      -0.0149      0.00000

 k-point    28 :       0.3810    0.0952    0.0000
  band No.  band energies     occupation 
      1     -38.2975      2.00000
      2     -37.6014      2.00000
      3     -20.6217      2.00000
      4     -20.4284      2.00000
      5     -20.3092      2.00000
      6     -19.8980      2.00000
      7     -19.7593      2.00000
      8     -19.6060      2.00000
      9     -14.2236      2.00000
     10      -4.9327      2.00000
     11      -4.0692      2.00000
     12      -3.9811      2.00000
     13      -1.7029      0.00000
     14      -1.2520      0.00000
     15      -1.0958      0.00000
     16      -0.0114      0.00000

 k-point    29 :       0.4286    0.0952   -0.0000
  band No.  band energies     occupation 
      1     -38.2962      2.00000
      2     -37.6001      2.00000
      3     -20.6342      2.00000
      4     -20.4277      2.00000
      5     -20.3136      2.00000
      6     -19.9118      2.00000
      7     -19.7587      2.00000
      8     -19.6104      2.00000
      9     -14.2178      2.00000
     10      -4.9338      2.00000
     11      -4.0254      2.00000
     12      -3.9776      2.00000
     13      -1.6491      0.00000
     14      -1.2049      0.00000
     15      -0.9579      0.00000
     16       0.0476      0.00000

 k-point    30 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -38.3121      2.00000
      2     -37.6159      2.00000
      3     -20.5425      2.00000
      4     -20.3719      2.00000
      5     -20.2583      2.00000
      6     -19.7737      2.00000
      7     -19.7159      2.00000
      8     -19.5587      2.00000
      9     -14.3104      2.00000
     10      -4.7975      2.00000
     11      -4.7363      2.00000
     12      -4.0608      2.00000
     13      -2.3872      2.00000
     14      -2.0024      0.00001
     15      -0.9524      0.00000
     16       0.2367      0.00000

 k-point    31 :       0.1905    0.1429    0.0000
  band No.  band energies     occupation 
      1     -38.3080      2.00000
      2     -37.6118      2.00000
      3     -20.5459      2.00000
      4     -20.3995      2.00000
      5     -20.2801      2.00000
      6     -19.7770      2.00000
      7     -19.7567      2.00000
      8     -19.5772      2.00000
      9     -14.2811      2.00000
     10      -4.7988      2.00000
     11      -4.5942      2.00000
     12      -4.0373      2.00000
     13      -2.2020      1.78482
     14      -1.8081      0.00000
     15      -1.0579      0.00000
     16       0.0619      0.00000

 k-point    32 :       0.2381    0.1429   -0.0000
  band No.  band energies     occupation 
      1     -38.3040      2.00000
      2     -37.6079      2.00000
      3     -20.5596      2.00000
      4     -20.4158      2.00000
      5     -20.3012      2.00000
      6     -19.8126      2.00000
      7     -19.7629      2.00000
      8     -19.5955      2.00000
      9     -14.2553      2.00000
     10      -4.8216      2.00000
     11      -4.4230      2.00000
     12      -4.0169      2.00000
     13      -2.0226      0.00012
     14      -1.5821      0.00000
     15      -1.1247      0.00000
     16      -0.0792      0.00000

 k-point    33 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -38.3005      2.00000
      2     -37.6044      2.00000
      3     -20.5804      2.00000
      4     -20.4220      2.00000
      5     -20.3192      2.00000
      6     -19.8504      2.00000
      7     -19.7612      2.00000
      8     -19.6118      2.00000
      9     -14.2347      2.00000
     10      -4.8334      2.00000
     11      -4.2771      2.00000
     12      -4.0010      2.00000
     13      -1.8425      0.00000
     14      -1.3619      0.00000
     15      -1.1479      0.00000
     16      -0.1556      0.00000

 k-point    34 :       0.3333    0.1429    0.0000
  band No.  band energies     occupation 
      1     -38.2977      2.00000
      2     -37.6016      2.00000
      3     -20.6010      2.00000
      4     -20.4232      2.00000
      5     -20.3323      2.00000
      6     -19.8801      2.00000
      7     -19.7594      2.00000
      8     -19.6246      2.00000
      9     -14.2201      2.00000
     10      -4.8378      2.00000
     11      -4.1691      2.00000
     12      -3.9905      2.00000
     13      -1.6790      0.00000
     14      -1.2319      0.00000
     15      -1.0749      0.00000
     16      -0.1530      0.00000

 k-point    35 :       0.3810    0.1429   -0.0000
  band No.  band energies     occupation 
      1     -38.2960      2.00000
      2     -37.5999      2.00000
      3     -20.6155      2.00000
      4     -20.4231      2.00000
      5     -20.3399      2.00000
      6     -19.8990      2.00000
      7     -19.7580      2.00000
      8     -19.6328      2.00000
      9     -14.2114      2.00000
     10      -4.8388      2.00000
     11      -4.1033      2.00000
     12      -3.9856      2.00000
     13      -1.5752      0.00000
     14      -1.1768      0.00000
     15      -0.9553      0.00000
     16      -0.0643      0.00000

 k-point    36 :       0.4286    0.1429   -0.0000
  band No.  band energies     occupation 
      1     -38.2953      2.00000
      2     -37.5993      2.00000
      3     -20.6207      2.00000
      4     -20.4230      2.00000
      5     -20.3424      2.00000
      6     -19.9054      2.00000
      7     -19.7575      2.00000
      8     -19.6356      2.00000
      9     -14.2085      2.00000
     10      -4.8388      2.00000
     11      -4.0810      2.00000
     12      -3.9847      2.00000
     13      -1.5452      0.00000
     14      -1.1459      0.00000
     15      -0.9111      0.00000
     16       0.0614      0.00000

 k-point    37 :       0.1905    0.1905    0.0000
  band No.  band energies     occupation 
      1     -38.3043      2.00000
      2     -37.6082      2.00000
      3     -20.5549      2.00000
      4     -20.4111      2.00000
      5     -20.3078      2.00000
      6     -19.8040      2.00000
      7     -19.7638      2.00000
      8     -19.6000      2.00000
      9     -14.2558      2.00000
     10      -4.7592      2.00000
     11      -4.4983      2.00000
     12      -4.0207      2.00000
     13      -2.0224      0.00012
     14      -1.5984      0.00000
     15      -1.0818      0.00000
     16      -0.1313      0.00000

 k-point    38 :       0.2381    0.1905    0.0000
  band No.  band energies     occupation 
      1     -38.3008      2.00000
      2     -37.6047      2.00000
      3     -20.5685      2.00000
      4     -20.4153      2.00000
      5     -20.3344      2.00000
      6     -19.8361      2.00000
      7     -19.7625      2.00000
      8     -19.6222      2.00000
      9     -14.2341      2.00000
     10      -4.7411      2.00000
     11      -4.3843      2.00000
     12      -4.0068      2.00000
     13      -1.8415      0.00000
     14      -1.3890      0.00000
     15      -1.0506      0.00000
     16      -0.2770      0.00000

 k-point    39 :       0.2857    0.1905   -0.0000
  band No.  band energies     occupation 
      1     -38.2979      2.00000
      2     -37.6018      2.00000
      3     -20.5826      2.00000
      4     -20.4165      2.00000
      5     -20.3556      2.00000
      6     -19.8635      2.00000
      7     -19.7604      2.00000
      8     -19.6412      2.00000
      9     -14.2171      2.00000
     10      -4.7311      2.00000
     11      -4.2804      2.00000
     12      -3.9975      2.00000
     13      -1.6666      0.00000
     14      -1.2349      0.00000
     15      -0.9698      0.00000
     16      -0.3229      0.00000

 k-point    40 :       0.3333    0.1905   -0.0000
  band No.  band energies     occupation 
      1     -38.2958      2.00000
      2     -37.5997      2.00000
      3     -20.5938      2.00000
      4     -20.4185      2.00000
      5     -20.3682      2.00000
      6     -19.8837      2.00000
      7     -19.7583      2.00000
      8     -19.6553      2.00000
      9     -14.2056      2.00000
     10      -4.7251      2.00000
     11      -4.2021      2.00000
     12      -3.9936      2.00000
     13      -1.5241      0.00000
     14      -1.1449      0.00000
     15      -0.9015      0.00000
     16      -0.2213      0.00000

 k-point    41 :       0.3810    0.1905   -0.0000
  band No.  band energies     occupation 
      1     -38.2947      2.00000
      2     -37.5986      2.00000
      3     -20.5999      2.00000
      4     -20.4209      2.00000
      5     -20.3730      2.00000
      6     -19.8945      2.00000
      7     -19.7569      2.00000
      8     -19.6629      2.00000
      9     -14.1998      2.00000
     10      -4.7223      2.00000
     11      -4.1594      2.00000
     12      -3.9935      2.00000
     13      -1.4493      0.00000
     14      -1.0834      0.00000
     15      -0.8896      0.00000
     16      -0.0165      0.00000

 k-point    42 :       0.2381    0.2381   -0.0000
  band No.  band energies     occupation 
      1     -38.2979      2.00000
      2     -37.6018      2.00000
      3     -20.5749      2.00000
      4     -20.4121      2.00000
      5     -20.3670      2.00000
      6     -19.8563      2.00000
      7     -19.7612      2.00000
      8     -19.6481      2.00000
      9     -14.2160      2.00000
     10      -4.6719      2.00000
     11      -4.3414      2.00000
     12      -4.0001      2.00000
     13      -1.6629      0.00000
     14      -1.2395      0.00000
     15      -0.8947      0.00000
     16      -0.4174      0.00000

 k-point    43 :       0.2857    0.2381   -0.0000
  band No.  band energies     occupation 
      1     -38.2957      2.00000
      2     -37.5996      2.00000
      3     -20.5777      2.00000
      4     -20.4148      2.00000
      5     -20.3890      2.00000
      6     -19.8724      2.00000
      7     -19.7593      2.00000
      8     -19.6699      2.00000
      9     -14.2022      2.00000
     10      -4.6269      2.00000
     11      -4.2918      2.00000
     12      -3.9985      2.00000
     13      -1.5046      0.00000
     14      -1.1274      0.00000
     15      -0.8033      0.00000
     16      -0.3712      0.00000

 k-point    44 :       0.3333    0.2381    0.0000
  band No.  band energies     occupation 
      1     -38.2942      2.00000
      2     -37.5982      2.00000
      3     -20.5775      2.00000
      4     -20.4289      2.00000
      5     -20.3918      2.00000
      6     -19.8832      2.00000
      7     -19.7573      2.00000
      8     -19.6847      2.00000
      9     -14.1937      2.00000
     10      -4.6048      2.00000
     11      -4.2486      2.00000
     12      -4.0010      2.00000
     13      -1.3950      0.00000
     14      -1.0339      0.00000
     15      -0.8419      0.00000
     16      -0.1284      0.00000

 k-point    45 :       0.3810    0.2381    0.0000
  band No.  band energies     occupation 
      1     -38.2937      2.00000
      2     -37.5977      2.00000
      3     -20.5770      2.00000
      4     -20.4358      2.00000
      5     -20.3911      2.00000
      6     -19.8870      2.00000
      7     -19.7563      2.00000
      8     -19.6901      2.00000
      9     -14.1908      2.00000
     10      -4.5985      2.00000
     11      -4.2310      2.00000
     12      -4.0030      2.00000
     13      -1.3569      0.00000
     14      -0.9793      0.00000
     15      -0.8825      0.00000
     16       0.0621      0.00000

 k-point    46 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -38.2941      2.00000
      2     -37.5980      2.00000
      3     -20.5666      2.00000
      4     -20.4378      2.00000
      5     -20.3953      2.00000
      6     -19.8780      2.00000
      7     -19.7578      2.00000
      8     -19.6932      2.00000
      9     -14.1915      2.00000
     10      -4.5408      2.00000
     11      -4.3020      2.00000
     12      -4.0039      2.00000
     13      -1.3806      0.00000
     14      -1.0179      0.00000
     15      -0.8033      0.00000
     16      -0.1864      0.00000

 k-point    47 :       0.3333    0.2857   -0.0000
  band No.  band energies     occupation 
      1     -38.2932      2.00000
      2     -37.5972      2.00000
      3     -20.5548      2.00000
      4     -20.4613      2.00000
      5     -20.3928      2.00000
      6     -19.8808      2.00000
      7     -19.7564      2.00000
      8     -19.7067      2.00000
      9     -14.1859      2.00000
     10      -4.4922      2.00000
     11      -4.3066      2.00000
     12      -4.0095      2.00000
     13      -1.3147      0.00000
     14      -0.9264      0.00000
     15      -0.8578      0.00000
     16       0.0605      0.00000

 k-point    48 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -38.2929      2.00000
      2     -37.5968      2.00000
      3     -20.5392      2.00000
      4     -20.4815      2.00000
      5     -20.3916      2.00000
      6     -19.8795      2.00000
      7     -19.7560      2.00000
      8     -19.7151      2.00000
      9     -14.1832      2.00000
     10      -4.4187      2.00000
     11      -4.3596      2.00000
     12      -4.0133      2.00000
     13      -1.2887      0.00000
     14      -0.8761      0.00000
     15      -0.8731      0.00000
     16       0.1622      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
 13.460  16.155   0.000   0.002  -0.000   0.000   0.002  -0.000
 16.155  19.391   0.000   0.002  -0.000   0.000   0.003  -0.000
  0.000   0.000  -6.865   0.000  -0.000  -9.420   0.000  -0.000
  0.002   0.002   0.000  -6.865  -0.000   0.000  -9.419  -0.000
 -0.000  -0.000  -0.000  -0.000  -6.865  -0.000  -0.000  -9.420
  0.000   0.000  -9.420   0.000  -0.000 -12.259   0.000  -0.000
  0.002   0.003   0.000  -9.419  -0.000   0.000 -12.259  -0.000
 -0.000  -0.000  -0.000  -0.000  -9.420  -0.000  -0.000 -12.259
 total augmentation occupancy for first ion, spin component:           1
  4.108  -1.241   0.000  -0.016   0.000   0.000   0.006  -0.000
 -1.241   0.434  -0.000  -0.005  -0.000   0.000  -0.001   0.000
  0.000  -0.000   1.919   0.000   0.000  -0.286  -0.000  -0.000
 -0.016  -0.005   0.000   1.841  -0.000  -0.000  -0.271   0.000
  0.000   0.000   0.000  -0.000   1.919  -0.000   0.000  -0.286
  0.000   0.000  -0.286  -0.000  -0.000   0.045   0.000   0.000
  0.006  -0.001  -0.000  -0.271   0.000   0.000   0.041  -0.000
 -0.000   0.000  -0.000   0.000  -0.286   0.000  -0.000   0.045


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.257   2.299   0.000   3.556
    2        2.043   5.747   0.202   7.992
    3        2.039   5.759   0.277   8.075
--------------------------------------------------
tot          5.339  13.805   0.479  19.623
 
    CHARGE:  cpu time    0.2191: real time    0.2193
    FORLOC:  cpu time    0.0064: real time    0.0064
    FORNL :  cpu time    0.3667: real time    0.3669
    STRESS:  cpu time    1.7900: real time    1.7908
    FORCOR:  cpu time    0.1351: real time    0.1351
    FORHAR:  cpu time    0.0354: real time    0.0354
    MIXING:  cpu time    0.0089: real time    0.0089
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7220
 VDW_SR       =    1.2170
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.24981

 E6    (eV) :    -0.0893
 E8    (eV) :    -0.1605
 % E8        : 64.26
    FORVDW:  cpu time    0.0098: real time    0.0099

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    18.61680    18.61680    18.61680
  Ewald   10377.71664 10377.71664-11392.55080     0.00000     0.00000    -0.00000
  Hartree 10756.19765 10756.19765-10509.54557     0.00000     0.00000     0.00000
  E(xc)     -95.91295   -95.91295   -96.21924    -0.00000     0.00000    -0.00000
  Local  -21322.95374-21322.95374 21716.68309    -0.00001    -0.00000     0.00000
  n-local  -116.08867  -117.71365  -115.96201     3.71605     0.40206     1.43729
  augment     7.08783     7.08784     6.86717     0.00001     0.00000    -0.00000
  Kinetic   373.22062   377.74952   372.30050    -9.13991    -1.44338    -5.92321
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.29980    -0.29980    -0.04366     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.96366    -0.96366     0.14628    -0.00000    -0.00000    -0.00000
  in kB      -2.89978    -2.89978     0.44017    -0.00000    -0.00000    -0.00000
  external pressure =       -1.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      532.44
      direct lattice vectors                 reciprocal lattice vectors
     3.950115621  0.000000000  0.000000000     0.253157147  0.146160347 -0.000000000
    -1.975057810  3.420900474  0.000000000    -0.000000000  0.292320694 -0.000000000
    -0.000000000  0.000000000 39.402187794     0.000000000  0.000000000  0.025379301

  length of vectors
     3.950115621  3.950115619 39.402187794     0.292320694  0.292320694  0.025379301


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.132E-05 0.753E-06 0.336E+02   -.318E-06 0.206E-06 -.340E+02   -.435E-18 0.871E-18 0.103E+01   0.349E-12 -.195E-12 -.819E-04
   -.153E-07 -.172E-07 -.829E+03   0.633E-07 -.136E-07 0.825E+03   0.122E-16 -.243E-16 0.404E+01   0.235E-11 -.134E-11 -.151E-03
   0.137E-05 -.746E-06 0.796E+03   0.255E-06 -.192E-06 -.791E+03   0.579E-16 -.475E-17 -.562E+01   -.402E-11 0.233E-11 -.130E-03
 -----------------------------------------------------------------------------------------------
   0.315E-07 -.982E-08 0.555E+00   0.284E-15 0.145E-13 0.000E+00   0.696E-16 -.282E-16 -.555E+00   -.132E-11 0.791E-12 -.363E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.97506      1.14030     19.49847        -0.000000      0.000000      0.647375
     -0.00000      0.00000     21.05296         0.000000     -0.000000     -0.214958
     -0.00000      2.28060     18.34922         0.000000     -0.000000     -0.432417
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000020


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -12.79902611 eV

  energy  without entropy=      -12.79608524  energy(sigma->0) =      -12.79755567
 


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


    POTLOK:  cpu time    0.2187: real time    0.2188


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


     LOOP+:  cpu time  155.4863: real time  155.5839
 vacuum level on the upper side and lower side of the slab         1.274         0.872
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.257   2.299   0.000   3.556
    2        2.043   5.747   0.202   7.992
    3        2.039   5.759   0.277   8.075
--------------------------------------------------
tot          5.339  13.805   0.479  19.623
 

 total amount of memory used by VASP MPI-rank0   186773. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     100100. kBytes
   fftplans  :      13246. kBytes
   grid      :      21143. kBytes
   one-center:         31. kBytes
   wavefun   :      22253. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      160.233
                            User time (sec):      149.078
                          System time (sec):       11.155
                         Elapsed time (sec):      160.448
  
                   Maximum memory used (kb):      230968.
                   Average memory used (kb):           0.
  
                          Minor page faults:      1494770
                          Major page faults:            0
                 Voluntary context switches:          711
