 vasp.6.3.0 20Jan22 (build Apr 09 2022 21:51:27) complex                        
  
 executed on             LinuxIFC date 2022.08.23  20:09:47
 running on   64 total cores
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORE=   8 cores,    8 groups


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


 INCAR:
   SYSTEM = qvasp
   PREC = Normal
   ENCUT = 450 eV
   NELMIN = 5
   LREAL = F
   EDIFF = 1E-5
   SIGMA = 0.2
   NPAR = 8
   ISPIN = 1
   ICHARG = 2
   EDIFFG = -0.02        force
   NSW = 300          max steps for IOM
   IBRION = 2
   POTIM = 0.5
   ISIF = 3            suface:2 crystal:3
   PSTRESS = 0
   LCHARG = .FALSE.
   LWAVE = F

 POTCAR:    PAW_PBE Ce 23Dec2003                  
 POTCAR:    PAW_PBE Ce 23Dec2003                  
   VRHFIN =Ce : [core= Kr 4d10]                                                                     
   LEXCH  = PE                                                                                      
   EATOM  =  1063.0861 eV,   78.1346 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Ce 23Dec2003                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.800    partial core radius                                                         
   POMASS =  140.115; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.700    outmost cutoff radius                                                       
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)                               
   ENMAX  =  273.042; ENMIN  =  204.781 eV                                                          
   RCLOC  =    1.810    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  580.196                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.749    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.810    radius for radial grids                                                     
   RDEPT  =    2.162    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   14 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -40258.9816   2.0000                                                             
     2  0  0.50     -6445.4884   2.0000                                                             
     2  1  1.50     -5771.7470   6.0000                                                             
     3  0  0.50     -1387.9739   2.0000                                                             
     3  1  1.50     -1173.8158   6.0000                                                             
     3  2  2.50      -869.9108  10.0000                                                             
     4  0  0.50      -280.8706   2.0000                                                             
     4  1  1.50      -210.9815   6.0000                                                             
     4  2  2.50      -110.4558  10.0000                                                             
     5  0  0.50       -40.5819   2.0000                                                             
     6  0  0.50        -3.7444   2.0000                                                             
     5  1  1.50       -23.2188   6.0000                                                             
     5  2  2.50        -3.0598   1.0000                                                             
     4  3  2.50        -5.3970   1.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -40.5819164     23  1.500                                                                 
     0     -3.7443793     23  2.300                                                                 
     1    -23.2188445     23  2.000                                                                 
     1     40.8174780     23  2.300                                                                 
     2     -3.0597556     23  2.500                                                                 
     2     13.6058260     23  2.500                                                                 
     3     -5.3970469     23  2.700                                                                 
     3     -5.8505052     23  2.700                                                                 
  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
  non local Contribution for L=           3  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          32
 
  PAW_PBE Ce 23Dec2003                  :
 energy of atom  1       EATOM=-1063.0861
 kinetic energy error for atom=    0.0271 (will be added to EATOM!!)
 
 
 POSCAR: Ce
  positions in direct lattice
  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

 VTST: version 4.2, (08/11/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ce
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-
   2  0.000  0.500  0.500-
   3  0.500  0.000  0.500-
   4  0.500  0.500  0.000-
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     5.1612000465
  
  Lattice vectors:
  
 A1 = (   5.1612000465,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   5.1612000465,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   5.1612000465)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.1612000465
  
  Lattice vectors:
  
 A1 = (   2.5806000233,  -2.5806000233,   0.0000000000)
 A2 = (   2.5806000233,   0.0000000000,   2.5806000233)
 A3 = (   0.0000000000,  -2.5806000233,   2.5806000233)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.1612000465
  
  Lattice vectors:
  
 A1 = (   2.5806000233,  -2.5806000233,   0.0000000000)
 A2 = (   2.5806000233,   0.0000000000,   2.5806000233)
 A3 = (   0.0000000000,  -2.5806000233,   2.5806000233)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     4 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      34.3710

  direct lattice vectors                    reciprocal lattice vectors
     2.580600023 -2.580600023  0.000000000     0.193753389 -0.193753389 -0.193753389
     2.580600023  0.000000000  2.580600023     0.193753389  0.193753389  0.193753389
     0.000000000 -2.580600023  2.580600023    -0.193753389 -0.193753389  0.193753389

  length of vectors
     3.649519552  3.649519552  3.649519552     0.335590714  0.335590714  0.335590714

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1

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

 
 
 KPOINTS: Auto                                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    6    6    6

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.032292231  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  0.032292231  0.000000000     0.000000000  0.166666667  0.000000000
     0.000000000  0.000000000  0.032292231     0.000000000  0.000000000  0.166666667

  Length of vectors
     0.032292231  0.032292231  0.032292231

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     20 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.166667  0.000000  0.000000      6.000000
  0.333333  0.000000  0.000000      6.000000
  0.500000  0.000000  0.000000      3.000000
  0.166667  0.166667  0.000000     12.000000
  0.333333  0.166667  0.000000     24.000000
  0.500000  0.166667  0.000000     12.000000
  0.333333  0.333333  0.000000     12.000000
  0.500000  0.333333  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.166667  0.166667  0.166667      8.000000
  0.333333  0.166667  0.166667     24.000000
  0.500000  0.166667  0.166667     12.000000
  0.333333  0.333333  0.166667     24.000000
  0.500000  0.333333  0.166667     24.000000
  0.500000  0.500000  0.166667      6.000000
  0.333333  0.333333  0.333333      8.000000
  0.500000  0.333333  0.333333     12.000000
  0.500000  0.500000  0.333333      6.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.032292  0.000000  0.000000      6.000000
  0.064584  0.000000  0.000000      6.000000
  0.096877  0.000000  0.000000      3.000000
  0.032292  0.032292  0.000000     12.000000
  0.064584  0.032292  0.000000     24.000000
  0.096877  0.032292  0.000000     12.000000
  0.064584  0.064584  0.000000     12.000000
  0.096877  0.064584  0.000000     12.000000
  0.096877  0.096877  0.000000      3.000000
  0.032292  0.032292  0.032292      8.000000
  0.064584  0.032292  0.032292     24.000000
  0.096877  0.032292  0.032292     12.000000
  0.064584  0.064584  0.032292     24.000000
  0.096877  0.064584  0.032292     24.000000
  0.096877  0.096877  0.032292      6.000000
  0.064584  0.064584  0.064584      8.000000
  0.096877  0.064584  0.064584     12.000000
  0.096877  0.096877  0.064584      6.000000
  0.096877  0.096877  0.096877      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     20   k-points in BZ     NKDIM =     20   number of bands    NBANDS=     32
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     32
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   8615
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of   9.02,  9.02,  9.02 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.04, 18.04, 18.04 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  Ce                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  450.0 eV  33.07 Ry    5.75 a.u.   8.93  8.93  8.93*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  580.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  5; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    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 = 0.13E+47 mass=  -0.609E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 140.12
  Ionic Valenz
   ZVAL   =  12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      48.0000    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 =     1;   SIGMA  =   0.20  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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.78E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      34.37       231.95
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.152757  2.178395 18.080094  1.328849
  Thomas-Fermi vector in A             =   2.289406
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      450.00
  volume of cell :      137.48
      direct lattice vectors                 reciprocal lattice vectors
     5.161200047  0.000000000  0.000000000     0.193753389  0.000000000  0.000000000
     0.000000000  5.161200047  0.000000000     0.000000000  0.193753389  0.000000000
     0.000000000  0.000000000  5.161200047     0.000000000  0.000000000  0.193753389

  length of vectors
     5.161200047  5.161200047  5.161200047     0.193753389  0.193753389  0.193753389


 
 k-points in units of 2pi/SCALE and weight: Auto                                    
   0.00000000  0.00000000  0.00000000       0.005
   0.03229223  0.00000000  0.00000000       0.028
   0.06458446  0.00000000  0.00000000       0.028
   0.09687669  0.00000000  0.00000000       0.014
   0.03229223  0.03229223  0.00000000       0.056
   0.06458446  0.03229223  0.00000000       0.111
   0.09687669  0.03229223  0.00000000       0.056
   0.06458446  0.06458446  0.00000000       0.056
   0.09687669  0.06458446  0.00000000       0.056
   0.09687669  0.09687669  0.00000000       0.014
   0.03229223  0.03229223  0.03229223       0.037
   0.06458446  0.03229223  0.03229223       0.111
   0.09687669  0.03229223  0.03229223       0.056
   0.06458446  0.06458446  0.03229223       0.111
   0.09687669  0.06458446  0.03229223       0.111
   0.09687669  0.09687669  0.03229223       0.028
   0.06458446  0.06458446  0.06458446       0.037
   0.09687669  0.06458446  0.06458446       0.056
   0.09687669  0.09687669  0.06458446       0.028
   0.09687669  0.09687669  0.09687669       0.005
 
 k-points in reciprocal lattice and weights: Auto                                    
   0.00000000  0.00000000  0.00000000       0.005
   0.16666667  0.00000000  0.00000000       0.028
   0.33333333  0.00000000  0.00000000       0.028
   0.50000000  0.00000000  0.00000000       0.014
   0.16666667  0.16666667  0.00000000       0.056
   0.33333333  0.16666667  0.00000000       0.111
   0.50000000  0.16666667  0.00000000       0.056
   0.33333333  0.33333333  0.00000000       0.056
   0.50000000  0.33333333  0.00000000       0.056
   0.50000000  0.50000000  0.00000000       0.014
   0.16666667  0.16666667  0.16666667       0.037
   0.33333333  0.16666667  0.16666667       0.111
   0.50000000  0.16666667  0.16666667       0.056
   0.33333333  0.33333333  0.16666667       0.111
   0.50000000  0.33333333  0.16666667       0.111
   0.50000000  0.50000000  0.16666667       0.028
   0.33333333  0.33333333  0.33333333       0.037
   0.50000000  0.33333333  0.33333333       0.056
   0.50000000  0.50000000  0.33333333       0.028
   0.50000000  0.50000000  0.50000000       0.005
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.50000000  0.50000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  2.58060002  2.58060002
   2.58060002  0.00000000  2.58060002
   2.58060002  2.58060002  0.00000000
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2945
 k-point   2 :   0.1667 0.0000 0.0000  plane waves:    2958
 k-point   3 :   0.3333 0.0000 0.0000  plane waves:    2962
 k-point   4 :   0.5000 0.0000 0.0000  plane waves:    2946
 k-point   5 :   0.1667 0.1667 0.0000  plane waves:    2965
 k-point   6 :   0.3333 0.1667 0.0000  plane waves:    2980
 k-point   7 :   0.5000 0.1667 0.0000  plane waves:    2974
 k-point   8 :   0.3333 0.3333 0.0000  plane waves:    2984
 k-point   9 :   0.5000 0.3333 0.0000  plane waves:    2974
 k-point  10 :   0.5000 0.5000 0.0000  plane waves:    3016
 k-point  11 :   0.1667 0.1667 0.1667  plane waves:    2995
 k-point  12 :   0.3333 0.1667 0.1667  plane waves:    2977
 k-point  13 :   0.5000 0.1667 0.1667  plane waves:    2976
 k-point  14 :   0.3333 0.3333 0.1667  plane waves:    2975
 k-point  15 :   0.5000 0.3333 0.1667  plane waves:    2978
 k-point  16 :   0.5000 0.5000 0.1667  plane waves:    2980
 k-point  17 :   0.3333 0.3333 0.3333  plane waves:    3007
 k-point  18 :   0.5000 0.3333 0.3333  plane waves:    2992
 k-point  19 :   0.5000 0.5000 0.3333  plane waves:    3008
 k-point  20 :   0.5000 0.5000 0.5000  plane waves:    3016

 maximum and minimum number of plane-waves per node :       390      348

 maximum number of plane-waves:      3016
 maximum index in each direction: 
   IXMAX=    8   IYMAX=    8   IZMAX=    8
   IXMIN=   -9   IYMIN=   -9   IZMIN=   -9


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


 total amount of memory used by VASP MPI-rank0    33069. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1990. kBytes
   fftplans  :        217. kBytes
   grid      :        281. kBytes
   one-center:         49. kBytes
   wavefun   :        532. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 17   NGY = 17   NGZ = 17
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   4913 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      48.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          489 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.343
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0013: real time      0.0021


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


    POTLOK:  cpu time      0.0090: real time      0.1324
    SETDIJ:  cpu time      0.0188: real time      0.0227
     EDDAV:  cpu time      0.2597: real time      1.1137
       DOS:  cpu time      0.0023: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time      0.2898: real time      1.2758

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.5451909E+03  (-0.1667415E+04)
 number of electron      48.0000000 magnetization 
 augmentation part       48.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -595.84587684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.99662712
  PAW double counting   =      3403.36026388    -3306.37754537
  entropy T*S    EENTRO =        -0.00184300
  eigenvalues    EBANDS =       210.92401973
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       545.19087440 eV

  energy without entropy =      545.19271739  energy(sigma->0) =      545.19148873


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




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


     EDDAV:  cpu time      0.2473: real time      0.2563
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.2481: real time      0.2570

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4570561E+03  (-0.4452733E+03)
 number of electron      48.0000000 magnetization 
 augmentation part       48.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -595.84587684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.99662712
  PAW double counting   =      3403.36026388    -3306.37754537
  entropy T*S    EENTRO =        -0.00750373
  eigenvalues    EBANDS =      -246.12638004
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        88.13481390 eV

  energy without entropy =       88.14231763  energy(sigma->0) =       88.13731514


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




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


     EDDAV:  cpu time      0.2621: real time      0.2689
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.2627: real time      0.2695

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1032361E+03  (-0.1016349E+03)
 number of electron      48.0000000 magnetization 
 augmentation part       48.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -595.84587684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.99662712
  PAW double counting   =      3403.36026388    -3306.37754537
  entropy T*S    EENTRO =         0.07075391
  eigenvalues    EBANDS =      -349.44075901
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.10130744 eV

  energy without entropy =      -15.17206135  energy(sigma->0) =      -15.12489207


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




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


     EDDAV:  cpu time      0.3072: real time      0.3159
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.3079: real time      0.3166

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.8005718E+01  (-0.7602430E+01)
 number of electron      48.0000000 magnetization 
 augmentation part       48.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -595.84587684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.99662712
  PAW double counting   =      3403.36026388    -3306.37754537
  entropy T*S    EENTRO =        -0.00468056
  eigenvalues    EBANDS =      -357.37104252
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.10702542 eV

  energy without entropy =      -23.10234485  energy(sigma->0) =      -23.10546523


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




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


     EDDAV:  cpu time      0.3528: real time      0.3575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0146: real time      0.0429
    MIXING:  cpu time      0.0025: real time      0.0098
    --------------------------------------------
      LOOP:  cpu time      0.3706: real time      0.4109

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.1057624E+01  (-0.9891734E+00)
 number of electron      48.0000020 magnetization 
 augmentation part       -6.3755272 magnetization 

 Broyden mixing:
  rms(total) = 0.11437E+01    rms(broyden)= 0.11435E+01
  rms(prec ) = 0.21304E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -595.84587684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.99662712
  PAW double counting   =      3403.36026388    -3306.37754537
  entropy T*S    EENTRO =        -0.01903302
  eigenvalues    EBANDS =      -358.41431394
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.16464930 eV

  energy without entropy =      -24.14561628  energy(sigma->0) =      -24.15830496


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




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


    POTLOK:  cpu time      0.0052: real time      0.0157
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      0.2587: real time      0.2587
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0009: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      0.2796: real time      0.2921

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3231204E+01  (-0.7686457E+01)
 number of electron      48.0000002 magnetization 
 augmentation part        1.2286123 magnetization 

 Broyden mixing:
  rms(total) = 0.22580E+01    rms(broyden)= 0.22579E+01
  rms(prec ) = 0.48126E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3320
  0.3320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -551.83432507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.48508519
  PAW double counting   =      3375.75601753    -3276.46817478
  entropy T*S    EENTRO =        -0.22717765
  eigenvalues    EBANDS =      -407.24250743
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.39585335 eV

  energy without entropy =      -27.16867570  energy(sigma->0) =      -27.32012747


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




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


    POTLOK:  cpu time      0.0046: real time      0.0129
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.3029: real time      0.3031
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0005: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      0.3219: real time      0.3316

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.4411329E+01  (-0.7332972E+01)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.6766329 magnetization 

 Broyden mixing:
  rms(total) = 0.66222E+00    rms(broyden)= 0.66207E+00
  rms(prec ) = 0.12590E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2825
  2.3131  0.2519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -584.95344072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        20.09860778
  PAW double counting   =      3451.02336501    -3357.46537604
  entropy T*S    EENTRO =        -0.02046701
  eigenvalues    EBANDS =      -364.80244223
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.98452434 eV

  energy without entropy =      -22.96405733  energy(sigma->0) =      -22.97770201


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




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


    POTLOK:  cpu time      0.0037: real time      0.0126
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.3048: real time      0.3048
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3221: real time      0.3310

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.1205885E+00  (-0.5817755E+00)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1269087 magnetization 

 Broyden mixing:
  rms(total) = 0.13581E+00    rms(broyden)= 0.13568E+00
  rms(prec ) = 0.24807E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9487
  0.2533  1.0896  1.5032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -573.17642081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        20.16023755
  PAW double counting   =      3434.34464878    -3343.19033094
  entropy T*S    EENTRO =         0.02427533
  eigenvalues    EBANDS =      -374.16157458
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.86393581 eV

  energy without entropy =      -22.88821113  energy(sigma->0) =      -22.87202758


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




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


    POTLOK:  cpu time      0.0030: real time      0.0127
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.3306: real time      0.3308
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3471: real time      0.3570

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.4673799E-01  (-0.6223422E-01)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1508262 magnetization 

 Broyden mixing:
  rms(total) = 0.86862E-01    rms(broyden)= 0.86817E-01
  rms(prec ) = 0.14243E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  1.3040  1.0709  0.2525  0.5398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -573.29395276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        20.12544678
  PAW double counting   =      3446.22568215    -3354.20488181
  entropy T*S    EENTRO =         0.03329346
  eigenvalues    EBANDS =      -374.93149049
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.91067380 eV

  energy without entropy =      -22.94396726  energy(sigma->0) =      -22.92177162


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




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


    POTLOK:  cpu time      0.0032: real time      0.0123
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.3051: real time      0.3051
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0006: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.3220: real time      0.3320

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.5446654E-02  (-0.6860706E-02)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1789682 magnetization 

 Broyden mixing:
  rms(total) = 0.78100E-01    rms(broyden)= 0.78094E-01
  rms(prec ) = 0.11935E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3407
  1.8854  1.8854  1.8412  0.2528  0.8386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -573.37869893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        20.09075465
  PAW double counting   =      3453.39566021    -3360.98785021
  entropy T*S    EENTRO =         0.03744840
  eigenvalues    EBANDS =      -375.20866345
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.91612045 eV

  energy without entropy =      -22.95356885  energy(sigma->0) =      -22.92860325


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




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


    POTLOK:  cpu time      0.0031: real time      0.0120
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.3000: real time      0.3000
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.3168: real time      0.3256

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.2760483E-02  (-0.5185274E-02)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.0718700 magnetization 

 Broyden mixing:
  rms(total) = 0.34258E-01    rms(broyden)= 0.34230E-01
  rms(prec ) = 0.39391E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4573
  3.2755  2.2387  0.2528  1.1091  1.1091  0.7585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -573.92568971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.93284726
  PAW double counting   =      3492.79544967    -3398.46445067
  entropy T*S    EENTRO =         0.04396644
  eigenvalues    EBANDS =      -376.43623279
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.91888094 eV

  energy without entropy =      -22.96284738  energy(sigma->0) =      -22.93353642


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




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


    POTLOK:  cpu time      0.0031: real time      0.0128
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.2994: real time      0.2996
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0110: real time      0.0110
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3167: real time      0.3266

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.5737980E-02  (-0.4930048E-02)
 number of electron      48.0000019 magnetization 
 augmentation part       -4.9545525 magnetization 

 Broyden mixing:
  rms(total) = 0.73030E-01    rms(broyden)= 0.73013E-01
  rms(prec ) = 0.11552E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3286
  2.7771  1.3882  1.3882  0.2528  1.6351  1.0453  0.8137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -575.06385508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.69899561
  PAW double counting   =      3558.25083004    -3461.05880536
  entropy T*S    EENTRO =         0.04829196
  eigenvalues    EBANDS =      -377.93530495
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92461892 eV

  energy without entropy =      -22.97291088  energy(sigma->0) =      -22.94071624


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




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


    POTLOK:  cpu time      0.0029: real time      0.0120
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.3125: real time      0.3125
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3293: real time      0.3383

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.3131966E-02  (-0.1898705E-02)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.0545032 magnetization 

 Broyden mixing:
  rms(total) = 0.22330E-01    rms(broyden)= 0.22326E-01
  rms(prec ) = 0.45382E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3142
  2.6275  1.8443  1.8443  0.2528  1.3624  0.9569  0.9569  0.6683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.04184345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.85754696
  PAW double counting   =      3521.05617802    -3425.91335557
  entropy T*S    EENTRO =         0.04774554
  eigenvalues    EBANDS =      -377.06298732
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92148695 eV

  energy without entropy =      -22.96923249  energy(sigma->0) =      -22.93740213


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




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


    POTLOK:  cpu time      0.0037: real time      0.0135
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.3349: real time      0.3349
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3523: real time      0.3622

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.8378005E-03  (-0.5272215E-03)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1181318 magnetization 

 Broyden mixing:
  rms(total) = 0.11873E-01    rms(broyden)= 0.11866E-01
  rms(prec ) = 0.17035E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1995
  2.6269  1.8214  1.8214  0.2528  1.4190  0.9590  0.9590  0.7014  0.2350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -573.84697838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.90826673
  PAW double counting   =      3507.04845264    -3412.57783653
  entropy T*S    EENTRO =         0.04720404
  eigenvalues    EBANDS =      -376.63498651
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92064915 eV

  energy without entropy =      -22.96785319  energy(sigma->0) =      -22.93638383


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




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


    POTLOK:  cpu time      0.0045: real time      0.0139
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      0.3031: real time      0.3031
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3214: real time      0.3308

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.1095297E-03  ( 0.1044469E-03)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1212889 magnetization 

 Broyden mixing:
  rms(total) = 0.10007E-01    rms(broyden)= 0.10007E-01
  rms(prec ) = 0.14415E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4036
  2.7109  1.9932  1.6093  1.6093  1.6150  1.6150  0.2528  0.9328  0.9328  0.7651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -573.88964506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.90091764
  PAW double counting   =      3506.98851201    -3412.45032503
  entropy T*S    EENTRO =         0.04783548
  eigenvalues    EBANDS =      -376.65306352
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92053962 eV

  energy without entropy =      -22.96837510  energy(sigma->0) =      -22.93648478


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




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


    POTLOK:  cpu time      0.0036: real time      0.0138
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.2625: real time      0.2627
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.2797: real time      0.2900

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.8914703E-04  ( 0.1040371E-03)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1225965 magnetization 

 Broyden mixing:
  rms(total) = 0.33584E-02    rms(broyden)= 0.33582E-02
  rms(prec ) = 0.40665E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3777
  2.5952  2.2640  1.5075  1.5075  1.7215  1.7215  0.2528  1.0219  1.0219  0.7704
  0.7704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.12204749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86467500
  PAW double counting   =      3510.33359418    -3415.41820204
  entropy T*S    EENTRO =         0.04840760
  eigenvalues    EBANDS =      -376.76210660
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92045047 eV

  energy without entropy =      -22.96885807  energy(sigma->0) =      -22.93658634


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




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


    POTLOK:  cpu time      0.0126: real time      0.0129
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.2279: real time      0.2279
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.2540: real time      0.2543

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1029789E-03  ( 0.8924217E-04)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1253173 magnetization 

 Broyden mixing:
  rms(total) = 0.12646E-02    rms(broyden)= 0.12646E-02
  rms(prec ) = 0.16401E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3322
  2.8285  2.2951  1.4716  1.4716  1.5773  1.5773  0.2528  1.0875  1.0875  0.7403
  0.7985  0.7985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.07711116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86627659
  PAW double counting   =      3508.31613450    -3413.45680927
  entropy T*S    EENTRO =         0.04872553
  eigenvalues    EBANDS =      -376.75279254
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92034750 eV

  energy without entropy =      -22.96907302  energy(sigma->0) =      -22.93658934


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




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


    POTLOK:  cpu time      0.0066: real time      0.0126
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.2298: real time      0.2297
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0102: real time      0.0102
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.2500: real time      0.2561

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.7827624E-04  ( 0.7308403E-04)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1282282 magnetization 

 Broyden mixing:
  rms(total) = 0.10020E-02    rms(broyden)= 0.10019E-02
  rms(prec ) = 0.14202E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3984
  2.7203  2.3050  2.3050  1.9925  1.4561  1.4561  0.2528  1.1139  1.1139  0.9785
  0.9785  0.7532  0.7532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.06971376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86673563
  PAW double counting   =      3507.96040918    -3413.11767435
  entropy T*S    EENTRO =         0.04899295
  eigenvalues    EBANDS =      -376.74424773
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92026922 eV

  energy without entropy =      -22.96926217  energy(sigma->0) =      -22.93660020


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




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


    POTLOK:  cpu time      0.0032: real time      0.0132
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.1974: real time      0.1974
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.2142: real time      0.2242

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.6461926E-04  ( 0.6140693E-04)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1284857 magnetization 

 Broyden mixing:
  rms(total) = 0.46483E-03    rms(broyden)= 0.46479E-03
  rms(prec ) = 0.73206E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3067
  2.7262  2.3062  2.3062  1.9921  1.4547  1.4547  0.2528  1.1204  1.1204  0.9819
  0.9819  0.7573  0.7573  0.0813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.04960398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86737664
  PAW double counting   =      3507.57676632    -3412.75118413
  entropy T*S    EENTRO =         0.04926247
  eigenvalues    EBANDS =      -376.74805079
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92020460 eV

  energy without entropy =      -22.96946707  energy(sigma->0) =      -22.93662542


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




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


    POTLOK:  cpu time      0.0032: real time      0.0135
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.2246: real time      0.2271
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0101: real time      0.0101
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.2412: real time      0.2540

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.5112645E-04  ( 0.5047612E-04)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1289817 magnetization 

 Broyden mixing:
  rms(total) = 0.52622E-03    rms(broyden)= 0.52621E-03
  rms(prec ) = 0.96856E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3148
  1.3668  2.6850  2.2499  2.2499  2.1276  1.4481  1.4481  0.2528  1.1504  1.1504
  0.9526  0.9526  0.7529  0.7529  0.1820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.04921056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86743271
  PAW double counting   =      3507.56527439    -3412.74088060
  entropy T*S    EENTRO =         0.04947930
  eigenvalues    EBANDS =      -376.74747759
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92015347 eV

  energy without entropy =      -22.96963278  energy(sigma->0) =      -22.93664657


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




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


    POTLOK:  cpu time      0.0027: real time      0.0113
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.1845: real time      0.1847
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.2009: real time      0.2096

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.4273126E-04  ( 0.4156323E-04)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1288116 magnetization 

 Broyden mixing:
  rms(total) = 0.31048E-03    rms(broyden)= 0.31042E-03
  rms(prec ) = 0.57749E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5494
  3.1941  3.1941  3.0291  2.5855  2.5855  1.4435  1.4435  0.2528  1.2848  1.2848
  0.9503  0.9503  0.7884  0.7811  0.7811  0.2412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.03937336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86768380
  PAW double counting   =      3507.49550057    -3412.67609766
  entropy T*S    EENTRO =         0.04968112
  eigenvalues    EBANDS =      -376.75273408
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92011074 eV

  energy without entropy =      -22.96979187  energy(sigma->0) =      -22.93667112


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




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


    POTLOK:  cpu time      0.0031: real time      0.0147
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.1821: real time      0.1821
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.1990: real time      0.2105

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.3440749E-04  ( 0.3419697E-04)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1283302 magnetization 

 Broyden mixing:
  rms(total) = 0.39100E-03    rms(broyden)= 0.39091E-03
  rms(prec ) = 0.43972E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4624
  3.2386  3.2386  2.8409  2.3866  2.3866  1.4456  1.4456  1.2851  1.2851  0.2528
  0.9546  0.9546  0.8063  0.7433  0.6759  0.6759  0.2444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.03278725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86695359
  PAW double counting   =      3507.46179423    -3412.63629803
  entropy T*S    EENTRO =         0.04987322
  eigenvalues    EBANDS =      -376.76484095
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92007633 eV

  energy without entropy =      -22.96994955  energy(sigma->0) =      -22.93670074


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




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


    POTLOK:  cpu time      0.0030: real time      0.0124
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.1836: real time      0.1837
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.2004: real time      0.2098

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.2870643E-04  ( 0.2807513E-04)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1281534 magnetization 

 Broyden mixing:
  rms(total) = 0.20947E-03    rms(broyden)= 0.20936E-03
  rms(prec ) = 0.35265E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3983
  2.9416  2.9416  2.8289  2.4433  2.4433  1.4440  1.4440  1.2654  1.2654  0.2528
  0.9531  0.9531  0.8000  0.7446  0.7446  0.7299  0.7299  0.2443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.02547531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86697678
  PAW double counting   =      3507.37003001    -3412.54740151
  entropy T*S    EENTRO =         0.05001169
  eigenvalues    EBANDS =      -376.76941815
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92004763 eV

  energy without entropy =      -22.97005931  energy(sigma->0) =      -22.93671819


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




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


    POTLOK:  cpu time      0.0030: real time      0.0130
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.1820: real time      0.1820
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.1988: real time      0.2088

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.2426116E-04  ( 0.2345580E-04)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1282484 magnetization 

 Broyden mixing:
  rms(total) = 0.21774E-03    rms(broyden)= 0.21772E-03
  rms(prec ) = 0.36169E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4496
  3.5680  2.8905  2.8905  2.3626  2.3626  1.4781  1.4781  1.3650  1.3650  1.2599
  1.2599  0.2528  0.9203  0.9203  0.7963  0.8024  0.8024  0.5223  0.2447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.02256263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86727402
  PAW double counting   =      3507.31830736    -3412.50075079
  entropy T*S    EENTRO =         0.05010524
  eigenvalues    EBANDS =      -376.76762544
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92002337 eV

  energy without entropy =      -22.97012861  energy(sigma->0) =      -22.93672511


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




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


    POTLOK:  cpu time      0.0029: real time      0.0135
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.1824: real time      0.1824
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.1992: real time      0.2097

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.2000095E-04  ( 0.1973362E-04)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1284598 magnetization 

 Broyden mixing:
  rms(total) = 0.10457E-03    rms(broyden)= 0.10456E-03
  rms(prec ) = 0.18412E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4142
  3.7754  2.9502  2.9502  2.3522  2.3142  1.5611  1.5611  1.4171  1.4171  1.2576
  1.2576  0.9065  0.9065  0.8138  0.8138  0.7955  0.2528  0.5120  0.2250  0.2450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.02387909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86734449
  PAW double counting   =      3507.30256633    -3412.48602707
  entropy T*S    EENTRO =         0.05018195
  eigenvalues    EBANDS =      -376.76541885
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92000337 eV

  energy without entropy =      -22.97018532  energy(sigma->0) =      -22.93673068


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




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


    POTLOK:  cpu time      0.0138: real time      0.0142
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.1815: real time      0.1814
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.2092: real time      0.2096

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.1685281E-04  ( 0.1679679E-04)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1285377 magnetization 

 Broyden mixing:
  rms(total) = 0.11159E-03    rms(broyden)= 0.11158E-03
  rms(prec ) = 0.14586E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4526
  3.6693  3.3718  3.3718  2.4220  2.2078  1.6103  1.6103  1.4279  1.4279  1.2245
  1.2245  0.2528  0.8528  0.8528  0.8783  0.8783  0.8564  0.7919  0.7919  0.5369
  0.2447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.02489244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86732447
  PAW double counting   =      3507.30084435    -3412.48401627
  entropy T*S    EENTRO =         0.05025211
  eigenvalues    EBANDS =      -376.76472761
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.91998651 eV

  energy without entropy =      -22.97023863  energy(sigma->0) =      -22.93673722


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




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


    POTLOK:  cpu time      0.0030: real time      0.0126
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.1793: real time      0.1795
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0121: real time      0.0121
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.1980: real time      0.2077

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.1433283E-04  ( 0.1432652E-04)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1286502 magnetization 

 Broyden mixing:
  rms(total) = 0.42861E-04    rms(broyden)= 0.42832E-04
  rms(prec ) = 0.49024E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5198
  4.7708  3.2290  3.2290  2.5082  1.9620  1.9620  1.4402  1.4402  1.5507  1.5507
  0.2528  1.2067  1.2067  1.0840  1.0840  0.9035  0.9035  0.8145  0.7886  0.7886
  0.5148  0.2447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.02590678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86729316
  PAW double counting   =      3507.29936864    -3412.48202862
  entropy T*S    EENTRO =         0.05031295
  eigenvalues    EBANDS =      -376.76424040
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.91997218 eV

  energy without entropy =      -22.97028514  energy(sigma->0) =      -22.93674317


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




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


    POTLOK:  cpu time      0.0126: real time      0.0130
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.1776: real time      0.1777
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.2043: real time      0.2047

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.1234298E-04  ( 0.1228075E-04)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1286684 magnetization 

 Broyden mixing:
  rms(total) = 0.62335E-04    rms(broyden)= 0.62309E-04
  rms(prec ) = 0.68566E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4713
  4.5422  3.1302  3.1302  2.5989  2.0308  2.0308  1.5977  1.5977  1.4366  1.4366
  0.2528  1.2161  1.2161  1.1162  1.1162  0.9066  0.9066  0.8145  0.7866  0.7866
  0.5419  0.2447  0.4041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.02555805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86725565
  PAW double counting   =      3507.29414234    -3412.47669567
  entropy T*S    EENTRO =         0.05036758
  eigenvalues    EBANDS =      -376.76470057
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.91995984 eV

  energy without entropy =      -22.97032742  energy(sigma->0) =      -22.93674903


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




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


    POTLOK:  cpu time      0.0030: real time      0.0145
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.1771: real time      0.1771
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.1940: real time      0.2055

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.1065490E-04  ( 0.1056160E-04)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1287531 magnetization 

 Broyden mixing:
  rms(total) = 0.66654E-05    rms(broyden)= 0.65506E-05
  rms(prec ) = 0.12961E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4875
  4.8582  3.0670  3.0670  2.5641  2.2778  2.2778  1.5743  1.5743  1.4367  1.4367
  1.3234  1.3234  0.2528  1.0691  1.0691  0.9738  0.9738  0.8296  0.7826  0.7826
  0.7171  0.7171  0.5076  0.2447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.02543027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86728504
  PAW double counting   =      3507.28790524    -3412.47093943
  entropy T*S    EENTRO =         0.05041274
  eigenvalues    EBANDS =      -376.76441137
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.91994918 eV

  energy without entropy =      -22.97036192  energy(sigma->0) =      -22.93675343


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0120: real time      0.0124
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.1865: real time      0.1865
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.2014: real time      0.2018

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.9252165E-05  ( 0.9212497E-05)
 number of electron      48.0000019 magnetization 
 augmentation part       -5.1287531 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.93768764
  Ewald energy   TEWEN  =     -3684.03840013
  -Hartree energ DENC   =      -574.02528388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        19.86727014
  PAW double counting   =      3507.28734016    -3412.47033843
  entropy T*S    EENTRO =         0.05045366
  eigenvalues    EBANDS =      -376.76461045
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.91993993 eV

  energy without entropy =      -22.97039359  energy(sigma->0) =      -22.93675782


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513
  (the norm of the test charge is              1.0000)
       1 -77.3688       2 -77.3688       3 -77.3688       4 -77.3688
 
 
 
 E-fermi :   6.8144     XC(G=0): -10.0662     alpha+bet :-14.6528

 Fermi energy:         6.8144466241

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.8928      2.00000
      2     -27.6293      2.00000
      3     -27.6293      2.00000
      4     -27.6293      2.00000
      5     -11.2162      2.00000
      6     -11.2162      2.00000
      7     -11.2162      2.00000
      8     -10.4010      2.00000
      9     -10.4010      2.00000
     10     -10.4010      2.00000
     11     -10.4010      2.00000
     12     -10.4010      2.00000
     13     -10.4010      2.00000
     14      -9.8960      2.00000
     15      -9.8960      2.00000
     16      -9.8960      2.00000
     17       3.5651      2.00000
     18       4.8536      2.00000
     19       4.8536      2.00000
     20       4.8536      2.00000
     21       5.4726      2.00000
     22       5.4726      2.00000
     23       5.4726      2.00000
     24       6.7658      1.39879
     25       7.0809     -0.06785
     26       7.0809     -0.06785
     27       7.0809     -0.06785
     28       7.1518     -0.03826
     29       7.1520     -0.03817
     30       7.1527     -0.03785
     31       7.1836     -0.02546
     32       7.1838     -0.02541

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.8759      2.00000
      2     -27.6478      2.00000
      3     -27.6290      2.00000
      4     -27.6290      2.00000
      5     -11.1665      2.00000
      6     -11.1665      2.00000
      7     -11.1407      2.00000
      8     -10.4614      2.00000
      9     -10.4614      2.00000
     10     -10.4094      2.00000
     11     -10.4094      2.00000
     12     -10.3689      2.00000
     13     -10.3689      2.00000
     14     -10.0011      2.00000
     15      -9.9317      2.00000
     16      -9.9317      2.00000
     17       3.8553      2.00000
     18       5.0072      2.00000
     19       5.0753      2.00000
     20       5.0753      2.00000
     21       5.5672      2.00000
     22       5.6963      2.00000
     23       5.6963      2.00000
     24       6.7100      1.76386
     25       7.0512     -0.07037
     26       7.0977     -0.06232
     27       7.0977     -0.06232
     28       7.1446     -0.04148
     29       7.1452     -0.04119
     30       7.1573     -0.03587
     31       7.1599     -0.03475
     32       7.1765     -0.02808

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.8285      2.00000
      2     -27.6969      2.00000
      3     -27.6287      2.00000
      4     -27.6287      2.00000
      5     -11.0277      2.00000
      6     -11.0277      2.00000
      7     -10.9267      2.00000
      8     -10.6215      2.00000
      9     -10.6215      2.00000
     10     -10.4261      2.00000
     11     -10.4261      2.00000
     12     -10.2800      2.00000
     13     -10.2800      2.00000
     14     -10.2729      2.00000
     15     -10.0277      2.00000
     16     -10.0277      2.00000
     17       4.6113      2.00000
     18       5.3511      2.00000
     19       5.6253      2.00000
     20       5.6253      2.00000
     21       5.8310      2.00000
     22       6.2918      2.00137
     23       6.2918      2.00137
     24       6.5214      2.05833
     25       6.9651      0.04579
     26       7.0656     -0.07063
     27       7.0656     -0.07063
     28       7.0876     -0.06590
     29       7.0876     -0.06590
     30       7.1210     -0.05236
     31       7.1426     -0.04238
     32       7.1427     -0.04236

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.7625      2.00000
      2     -27.7625      2.00000
      3     -27.6287      2.00000
      4     -27.6287      2.00000
      5     -10.8299      2.00000
      6     -10.8299      2.00000
      7     -10.8299      2.00000
      8     -10.8299      2.00000
      9     -10.6139      2.00000
     10     -10.6139      2.00000
     11     -10.4344      2.00000
     12     -10.4344      2.00000
     13     -10.1556      2.00000
     14     -10.1556      2.00000
     15     -10.1556      2.00000
     16     -10.1556      2.00000
     17       5.3615      2.00000
     18       5.3615      2.00000
     19       6.0085      2.00000
     20       6.0085      2.00000
     21       6.1932      2.00010
     22       6.1932      2.00010
     23       6.8778      0.49264
     24       6.8778      0.49264
     25       6.8778      0.49264
     26       6.8778      0.49264
     27       6.9260      0.19952
     28       6.9260      0.19952
     29       6.9663      0.04231
     30       6.9663      0.04231
     31       7.1932     -0.02218
     32       7.1934     -0.02213

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -27.8599      2.00000
      2     -27.6461      2.00000
      3     -27.6461      2.00000
      4     -27.6301      2.00000
      5     -11.1178      2.00000
      6     -11.1090      2.00000
      7     -11.1090      2.00000
      8     -10.5723      2.00000
      9     -10.4278      2.00000
     10     -10.4278      2.00000
     11     -10.3678      2.00000
     12     -10.3678      2.00000
     13     -10.3512      2.00000
     14     -10.1443      2.00000
     15      -9.9693      2.00000
     16      -9.9119      2.00000
     17       4.1192      2.00000
     18       5.2095      2.00000
     19       5.2302      2.00000
     20       5.2302      2.00000
     21       5.7785      2.00000
     22       5.7785      2.00000
     23       5.9671      2.00000
     24       6.6727      1.92591
     25       7.0361     -0.06604
     26       7.1008     -0.06109
     27       7.1150     -0.05504
     28       7.1263     -0.04989
     29       7.1263     -0.04988
     30       7.1450     -0.04131
     31       7.1581     -0.03551
     32       7.1614     -0.03410

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -27.8159      2.00000
      2     -27.6921      2.00000
      3     -27.6425      2.00000
      4     -27.6329      2.00000
      5     -11.0200      2.00000
      6     -10.9817      2.00000
      7     -10.9433      2.00000
      8     -10.7311      2.00000
      9     -10.5842      2.00000
     10     -10.4048      2.00000
     11     -10.3600      2.00000
     12     -10.3348      2.00000
     13     -10.3292      2.00000
     14     -10.2559      2.00000
     15     -10.0703      2.00000
     16      -9.9769      2.00000
     17       4.8170      2.00000
     18       5.5762      2.00000
     19       5.6345      2.00000
     20       5.7830      2.00000
     21       6.0030      2.00000
     22       6.3343      2.00357
     23       6.5409      2.06577
     24       6.5657      2.07081
     25       6.9517      0.08991
     26       6.9803      0.00559
     27       7.0204     -0.05590
     28       7.0691     -0.07023
     29       7.0923     -0.06433
     30       7.1277     -0.04927
     31       7.1423     -0.04253
     32       7.1613     -0.03415

 k-point     7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -27.7542      2.00000
      2     -27.7542      2.00000
      3     -27.6375      2.00000
      4     -27.6375      2.00000
      5     -10.8880      2.00000
      6     -10.8880      2.00000
      7     -10.7880      2.00000
      8     -10.7880      2.00000
      9     -10.6932      2.00000
     10     -10.6932      2.00000
     11     -10.3421      2.00000
     12     -10.3421      2.00000
     13     -10.2045      2.00000
     14     -10.2045      2.00000
     15     -10.1091      2.00000
     16     -10.1091      2.00000
     17       5.5580      2.00000
     18       5.5580      2.00000
     19       6.0934      2.00000
     20       6.0934      2.00000
     21       6.2956      2.00150
     22       6.2956      2.00150
     23       6.8492      0.71044
     24       6.8492      0.71044
     25       6.8639      0.59501
     26       6.8639      0.59501
     27       6.8784      0.48794
     28       6.8784      0.48794
     29       7.0310     -0.06343
     30       7.0310     -0.06343
     31       7.2023     -0.01935
     32       7.2049     -0.01860

 k-point     8 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -27.7794      2.00000
      2     -27.6794      2.00000
      3     -27.6794      2.00000
      4     -27.6451      2.00000
      5     -10.9665      2.00000
      6     -10.9665      2.00000
      7     -10.8691      2.00000
      8     -10.8534      2.00000
      9     -10.6307      2.00000
     10     -10.4806      2.00000
     11     -10.4806      2.00000
     12     -10.2253      2.00000
     13     -10.2093      2.00000
     14     -10.2093      2.00000
     15     -10.1841      2.00000
     16      -9.9693      2.00000
     17       5.3665      2.00000
     18       5.8365      2.00000
     19       6.1457      2.00002
     20       6.1457      2.00002
     21       6.4366      2.02247
     22       6.4366      2.02247
     23       6.5651      2.07077
     24       6.7778      1.30474
     25       6.7778      1.30474
     26       6.8883      0.41951
     27       7.0108     -0.04622
     28       7.0634     -0.07079
     29       7.0954     -0.06320
     30       7.1353     -0.04572
     31       7.1594     -0.03494
     32       7.1738     -0.02910

 k-point     9 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -27.7294      2.00000
      2     -27.7294      2.00000
      3     -27.6621      2.00000
      4     -27.6621      2.00000
      5     -10.9503      2.00000
      6     -10.9503      2.00000
      7     -10.8340      2.00000
      8     -10.8340      2.00000
      9     -10.6713      2.00000
     10     -10.6713      2.00000
     11     -10.3349      2.00000
     12     -10.3349      2.00000
     13     -10.1875      2.00000
     14     -10.1875      2.00000
     15     -10.0575      2.00000
     16     -10.0575      2.00000
     17       6.0352      2.00000
     18       6.0352      2.00000
     19       6.2557      2.00057
     20       6.2557      2.00057
     21       6.5331      2.06307
     22       6.5331      2.06307
     23       6.7272      1.66612
     24       6.7272      1.66612
     25       6.8175      0.97438
     26       6.8175      0.97438
     27       6.8581      0.63980
     28       6.8581      0.63980
     29       7.1552     -0.03676
     30       7.1557     -0.03655
     31       7.1573     -0.03587
     32       7.1649     -0.03265

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.6961      2.00000
      2     -27.6961      2.00000
      3     -27.6961      2.00000
      4     -27.6961      2.00000
      5     -10.9339      2.00000
      6     -10.9339      2.00000
      7     -10.9339      2.00000
      8     -10.9339      2.00000
      9     -10.5066      2.00000
     10     -10.5066      2.00000
     11     -10.5066      2.00000
     12     -10.5066      2.00000
     13     -10.0801      2.00000
     14     -10.0801      2.00000
     15     -10.0801      2.00000
     16     -10.0801      2.00000
     17       6.3487      2.00481
     18       6.3487      2.00481
     19       6.3487      2.00481
     20       6.3487      2.00481
     21       6.7082      1.77353
     22       6.7082      1.77353
     23       6.7082      1.77353
     24       6.7082      1.77353
     25       6.7521      1.50036
     26       6.7521      1.50036
     27       6.7521      1.50036
     28       6.7521      1.50036
     29       7.1520     -0.03819
     30       7.1520     -0.03819
     31       7.1520     -0.03819
     32       7.1520     -0.03818

 k-point    11 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1     -27.8451      2.00000
      2     -27.6461      2.00000
      3     -27.6461      2.00000
      4     -27.6461      2.00000
      5     -11.0873      2.00000
      6     -11.0873      2.00000
      7     -11.0873      2.00000
      8     -10.5056      2.00000
      9     -10.5056      2.00000
     10     -10.5056      2.00000
     11     -10.3230      2.00000
     12     -10.3230      2.00000
     13     -10.3230      2.00000
     14     -10.2861      2.00000
     15      -9.9426      2.00000
     16      -9.9426      2.00000
     17       4.3408      2.00000
     18       5.3506      2.00000
     19       5.3506      2.00000
     20       5.3506      2.00000
     21       6.0423      2.00000
     22       6.0423      2.00000
     23       6.0423      2.00000
     24       6.6625      1.95805
     25       7.0245     -0.05916
     26       7.0917     -0.06452
     27       7.0917     -0.06452
     28       7.0917     -0.06452
     29       7.1173     -0.05400
     30       7.1175     -0.05392
     31       7.1550     -0.03688
     32       7.1553     -0.03673

 k-point    12 :       0.3333    0.1667    0.1667
  band No.  band energies     occupation 
      1     -27.8036      2.00000
      2     -27.6887      2.00000
      3     -27.6453      2.00000
      4     -27.6453      2.00000
      5     -11.0368      2.00000
      6     -11.0368      2.00000
      7     -10.9818      2.00000
      8     -10.6056      2.00000
      9     -10.6056      2.00000
     10     -10.5403      2.00000
     11     -10.3397      2.00000
     12     -10.2957      2.00000
     13     -10.2957      2.00000
     14     -10.2450      2.00000
     15     -10.0254      2.00000
     16      -9.9949      2.00000
     17       4.9275      2.00000
     18       5.6361      2.00000
     19       5.7562      2.00000
     20       5.7562      2.00000
     21       6.2568      2.00058
     22       6.5630      2.07060
     23       6.5630      2.07060
     24       6.6152      2.04948
     25       6.9471      0.10720
     26       6.9531      0.08485
     27       6.9649      0.04642
     28       6.9649      0.04642
     29       7.1305     -0.04797
     30       7.1305     -0.04796
     31       7.1548     -0.03694
     32       7.1612     -0.03420

 k-point    13 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -27.7464      2.00000
      2     -27.7464      2.00000
      3     -27.6451      2.00000
      4     -27.6451      2.00000
      5     -11.0059      2.00000
      6     -11.0059      2.00000
      7     -10.7916      2.00000
      8     -10.7916      2.00000
      9     -10.6528      2.00000
     10     -10.6528      2.00000
     11     -10.2905      2.00000
     12     -10.2905      2.00000
     13     -10.1455      2.00000
     14     -10.1455      2.00000
     15     -10.1364      2.00000
     16     -10.1364      2.00000
     17       5.5609      2.00000
     18       5.5609      2.00000
     19       6.1964      2.00011
     20       6.1964      2.00011
     21       6.5020      2.04963
     22       6.5020      2.04963
     23       6.5526      2.06896
     24       6.5526      2.06896
     25       6.8324      0.84870
     26       6.8324      0.84870
     27       7.0290     -0.06228
     28       7.0290     -0.06228
     29       7.0581     -0.07090
     30       7.0581     -0.07090
     31       7.2008     -0.01981
     32       7.2016     -0.01956

 k-point    14 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1     -27.7705      2.00000
      2     -27.6788      2.00000
      3     -27.6788      2.00000
      4     -27.6541      2.00000
      5     -11.0758      2.00000
      6     -11.0522      2.00000
      7     -11.0522      2.00000
      8     -10.7701      2.00000
      9     -10.5815      2.00000
     10     -10.4011      2.00000
     11     -10.4011      2.00000
     12     -10.2082      2.00000
     13     -10.1985      2.00000
     14     -10.1985      2.00000
     15     -10.0996      2.00000
     16      -9.9865      2.00000
     17       5.2380      2.00000
     18       5.8831      2.00000
     19       5.9150      2.00000
     20       5.9150      2.00000
     21       6.5738      2.07077
     22       6.5738      2.07077
     23       6.7090      1.76954
     24       6.7655      1.40084
     25       6.8796      0.47998
     26       6.8796      0.47998
     27       6.9061      0.30731
     28       7.0172     -0.05304
     29       7.1319     -0.04730
     30       7.1502     -0.03896
     31       7.1507     -0.03876
     32       7.1547     -0.03699

 k-point    15 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1     -27.7248      2.00000
      2     -27.7248      2.00000
      3     -27.6663      2.00000
      4     -27.6663      2.00000
      5     -11.0908      2.00000
      6     -11.0908      2.00000
      7     -10.9591      2.00000
      8     -10.9591      2.00000
      9     -10.4973      2.00000
     10     -10.4973      2.00000
     11     -10.2290      2.00000
     12     -10.2290      2.00000
     13     -10.1739      2.00000
     14     -10.1739      2.00000
     15     -10.0683      2.00000
     16     -10.0683      2.00000
     17       5.6568      2.00000
     18       5.6568      2.00000
     19       6.1587      2.00004
     20       6.1587      2.00004
     21       6.4633      2.03239
     22       6.4633      2.03239
     23       6.7541      1.48558
     24       6.7541      1.48558
     25       6.8628      0.60342
     26       6.8628      0.60342
     27       7.0469     -0.06962
     28       7.0469     -0.06962
     29       7.1268     -0.04966
     30       7.1268     -0.04966
     31       7.1582     -0.03547
     32       7.1583     -0.03545

 k-point    16 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1     -27.6954      2.00000
      2     -27.6954      2.00000
      3     -27.6954      2.00000
      4     -27.6954      2.00000
      5     -11.0743      2.00000
      6     -11.0743      2.00000
      7     -11.0743      2.00000
      8     -11.0743      2.00000
      9     -10.3544      2.00000
     10     -10.3544      2.00000
     11     -10.3544      2.00000
     12     -10.3544      2.00000
     13     -10.0795      2.00000
     14     -10.0795      2.00000
     15     -10.0795      2.00000
     16     -10.0795      2.00000
     17       5.8657      2.00000
     18       5.8657      2.00000
     19       5.8657      2.00000
     20       5.8657      2.00000
     21       6.6453      2.00167
     22       6.6453      2.00167
     23       6.6453      2.00167
     24       6.6453      2.00167
     25       7.0373     -0.06657
     26       7.0373     -0.06657
     27       7.0373     -0.06657
     28       7.0373     -0.06657
     29       7.1317     -0.04742
     30       7.1317     -0.04742
     31       7.1317     -0.04742
     32       7.1317     -0.04742

 k-point    17 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -27.7458      2.00000
      2     -27.6788      2.00000
      3     -27.6788      2.00000
      4     -27.6788      2.00000
      5     -11.1772      2.00000
      6     -11.1772      2.00000
      7     -11.1772      2.00000
      8     -10.9916      2.00000
      9     -10.3044      2.00000
     10     -10.3044      2.00000
     11     -10.3044      2.00000
     12     -10.1615      2.00000
     13     -10.1615      2.00000
     14     -10.1615      2.00000
     15     -10.0334      2.00000
     16     -10.0334      2.00000
     17       5.1551      2.00000
     18       5.7046      2.00000
     19       5.7046      2.00000
     20       5.7046      2.00000
     21       6.6159      2.04874
     22       6.6159      2.04874
     23       6.6159      2.04874
     24       6.8753      0.51051
     25       7.0380     -0.06687
     26       7.0380     -0.06687
     27       7.0380     -0.06687
     28       7.0625     -0.07084
     29       7.1304     -0.04799
     30       7.1304     -0.04799
     31       7.1327     -0.04694
     32       7.1432     -0.04211

 k-point    18 :       0.5000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -27.7121      2.00000
      2     -27.7121      2.00000
      3     -27.6784      2.00000
      4     -27.6784      2.00000
      5     -11.2281      2.00000
      6     -11.2281      2.00000
      7     -11.1452      2.00000
      8     -11.1452      2.00000
      9     -10.2777      2.00000
     10     -10.2777      2.00000
     11     -10.1329      2.00000
     12     -10.1329      2.00000
     13     -10.1030      2.00000
     14     -10.1030      2.00000
     15     -10.0975      2.00000
     16     -10.0975      2.00000
     17       5.3323      2.00000
     18       5.3323      2.00000
     19       5.6385      2.00000
     20       5.6385      2.00000
     21       6.6176      2.04679
     22       6.6176      2.04679
     23       6.7891      1.21270
     24       6.7891      1.21270
     25       7.0746     -0.06932
     26       7.0746     -0.06932
     27       7.0878     -0.06582
     28       7.0878     -0.06582
     29       7.1186     -0.05342
     30       7.1186     -0.05342
     31       7.1347     -0.04602
     32       7.1347     -0.04602

 k-point    19 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
      1     -27.6952      2.00000
      2     -27.6952      2.00000
      3     -27.6952      2.00000
      4     -27.6952      2.00000
      5     -11.2488      2.00000
      6     -11.2488      2.00000
      7     -11.2488      2.00000
      8     -11.2488      2.00000
      9     -10.1565      2.00000
     10     -10.1565      2.00000
     11     -10.1565      2.00000
     12     -10.1565      2.00000
     13     -10.0784      2.00000
     14     -10.0784      2.00000
     15     -10.0784      2.00000
     16     -10.0784      2.00000
     17       5.3231      2.00000
     18       5.3231      2.00000
     19       5.3231      2.00000
     20       5.3231      2.00000
     21       6.7569      1.46518
     22       6.7569      1.46518
     23       6.7569      1.46518
     24       6.7569      1.46518
     25       7.1061     -0.05895
     26       7.1061     -0.05895
     27       7.1061     -0.05895
     28       7.1061     -0.05895
     29       7.1154     -0.05486
     30       7.1154     -0.05486
     31       7.1154     -0.05486
     32       7.1154     -0.05486

 k-point    20 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.6950      2.00000
      2     -27.6950      2.00000
      3     -27.6950      2.00000
      4     -27.6950      2.00000
      5     -11.3156      2.00000
      6     -11.3156      2.00000
      7     -11.3156      2.00000
      8     -11.3156      2.00000
      9     -10.0779      2.00000
     10     -10.0779      2.00000
     11     -10.0779      2.00000
     12     -10.0779      2.00000
     13     -10.0779      2.00000
     14     -10.0779      2.00000
     15     -10.0779      2.00000
     16     -10.0779      2.00000
     17       5.1230      2.00000
     18       5.1230      2.00000
     19       5.1230      2.00000
     20       5.1230      2.00000
     21       6.8085      1.05025
     22       6.8085      1.05025
     23       6.8085      1.05025
     24       6.8085      1.05025
     25       7.1107     -0.05696
     26       7.1107     -0.05696
     27       7.1107     -0.05696
     28       7.1107     -0.05696
     29       7.1107     -0.05696
     30       7.1107     -0.05696
     31       7.1107     -0.05696
     32       7.1107     -0.05696


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


 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
 23.341 -17.285   0.000   0.000  -0.000  -0.000  -0.000   0.000
-17.285   8.683  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  12.157   0.000   0.000  -5.986  -0.000  -0.000
  0.000  -0.000   0.000  12.157   0.000  -0.000  -5.986  -0.000
 -0.000   0.000   0.000   0.000  12.157  -0.000  -0.000  -5.986
 -0.000   0.000  -5.986  -0.000  -0.000  14.237  -0.000  -0.000
 -0.000   0.000  -0.000  -5.986  -0.000  -0.000  14.237  -0.000
  0.000  -0.000  -0.000  -0.000  -5.986  -0.000  -0.000  14.237
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.002  -0.000  -0.000  -0.002   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.001  -0.000   0.000  -0.002   0.000  -0.000
  0.000  -0.000   0.000  -0.002   0.000  -0.000   0.003  -0.000
 -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.002
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002
 -0.000   0.000   0.002  -0.000  -0.000  -0.002   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.001  -0.000   0.000  -0.002   0.000  -0.000
  0.000  -0.000   0.000  -0.002   0.000  -0.000   0.003  -0.000
 -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.002
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.953  -0.117   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.117   1.123   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   1.985   0.000   0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   1.985  -0.000   0.000  -0.005  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   1.985   0.000  -0.000  -0.005   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.005   0.000   0.000   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.005  -0.000  -0.000   0.004   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.005  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.492  -0.000   0.000  -0.000   0.000   0.051   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.492  -0.000  -0.000   0.000  -0.000   0.051   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.414  -0.000   0.000   0.000   0.000   0.044
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.492  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.414   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.051  -0.000   0.000  -0.000  -0.000   0.005   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.051  -0.000   0.000  -0.000   0.000   0.005   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.044   0.000   0.000  -0.000   0.000   0.005
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.051  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.044  -0.000  -0.000   0.000
 -0.000   0.000  -0.029   0.000  -0.000   0.003   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.022  -0.000   0.000   0.002   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.037   0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.022  -0.000   0.000   0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.029  -0.000   0.000  -0.003  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.033   0.000  -0.000  -0.004  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.025  -0.000  -0.000  -0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.042  -0.000   0.000   0.005   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.025   0.000  -0.000  -0.003   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.033  -0.000   0.000   0.004  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0118: real time      0.0122
    FORLOC:  cpu time      0.0005: real time      0.0035
    FORNL :  cpu time      0.0209: real time      0.0495
    STRESS:  cpu time      0.0623: real time      0.0740
    FORCOR:  cpu time      0.0036: real time      0.0248
    FORHAR:  cpu time      0.0011: real time      0.0026
    MIXING:  cpu time      0.0008: real time      0.0008
    OFIELD:  cpu time      0.0003: real time      0.0110

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   244.93769   244.93769   244.93769
  Ewald   -1228.01334 -1228.01334 -1228.01334    -0.00000    -0.00000    -0.00000
  Hartree   191.34151   191.34151   191.34151    -0.00000    -0.00000    -0.00000
  E(xc)    -214.76487  -214.76487  -214.76487    -0.00000    -0.00000     0.00000
  Local      -0.41533    -0.41533    -0.41533    -0.00000    -0.00000     0.00000
  n-local   254.43141   255.80498   258.10850    -0.30197     0.11711     0.03781
  augment   -86.93546   -86.93546   -86.93546     0.00000     0.00000    -0.00000
  Kinetic   833.17947   834.11349   828.64823     0.76561     0.27170     0.50824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.75445    -5.75445    -5.75445     0.00000    -0.00000     0.00000
  in kB     -67.05980   -67.05980   -67.05980     0.00000    -0.00000     0.00000
  external pressure =      -67.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      137.48
      direct lattice vectors                 reciprocal lattice vectors
     5.161200047  0.000000000  0.000000000     0.193753389  0.000000000  0.000000000
     0.000000000  5.161200047  0.000000000     0.000000000  0.193753389  0.000000000
     0.000000000  0.000000000  5.161200047     0.000000000  0.000000000  0.193753389

  length of vectors
     5.161200047  5.161200047  5.161200047     0.193753389  0.193753389  0.193753389


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E-14 0.210E-15 0.667E-14   0.776E-14 0.457E-14 0.748E-15   0.100E-20 0.206E-21 0.954E-21   -.813E-14 -.679E-14 0.147E-14
   0.261E-14 0.571E-13 0.618E-13   0.757E-14 -.141E-14 0.343E-14   0.146E-20 -.703E-21 -.157E-20   -.980E-14 -.450E-14 -.293E-13
   0.588E-13 0.430E-14 0.393E-11   -.841E-14 0.179E-14 0.363E-14   0.125E-20 0.787E-21 0.113E-20   -.295E-13 0.862E-15 -.294E-13
   0.572E-13 0.172E-11 0.125E-11   -.860E-14 -.419E-14 -.684E-14   0.260E-20 0.151E-21 0.205E-21   -.303E-13 -.435E-14 0.900E-14
 -----------------------------------------------------------------------------------------------
   0.120E-12 0.179E-11 0.525E-11   -.167E-14 0.756E-15 0.964E-15   0.631E-20 0.441E-21 0.711E-21   -.777E-13 -.148E-13 -.482E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.000000
      0.00000      2.58060      2.58060        -0.000000      0.000000      0.000000
      2.58060      0.00000      2.58060         0.000000      0.000000     -0.000000
      2.58060      2.58060      0.00000         0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -22.91993993 eV

  energy  without entropy=      -22.97039359  energy(sigma->0) =      -22.93675782
 


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


    POTLOK:  cpu time      0.0058: real time      0.0205


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


 stress matrix after NEB project (eV)
     -5.75445     -0.00000      0.00000
      0.00000     -5.75445      0.00000
     -0.00000     -0.00000     -5.75445
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    9.966998    5.754449


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


    WAVPRE:  cpu time      0.0048: real time      0.0492
    FEWALD:  cpu time      0.0004: real time      0.0008
    GENKIN:  cpu time      0.0018: real time      0.0018
    ORTHCH:  cpu time      0.0121: real time      0.0125
     LOOP+:  cpu time      8.0983: real time      9.6255


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


    POTLOK:  cpu time      0.0025: real time      0.0028
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      0.2188: real time      0.2191
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0102: real time      0.0102
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.2360: real time      0.2366

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.3178096E+02  (-0.6886000E+02)
 number of electron      47.9999978 magnetization 
 augmentation part       -8.0527770 magnetization 

 Broyden mixing:
  rms(total) = 0.42456E+01    rms(broyden)= 0.42454E+01
  rms(prec ) = 0.69255E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -616.83521082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.57636687
  PAW double counting   =      3507.28711284    -3412.47003876
  entropy T*S    EENTRO =         0.00400236
  eigenvalues    EBANDS =      -156.63845422
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.70091185 eV

  energy without entropy =      -54.70491420  energy(sigma->0) =      -54.70224596


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




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


    POTLOK:  cpu time      0.0034: real time      0.0125
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      0.2543: real time      0.2543
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2713: real time      0.2803

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.3048794E+02  (-0.1204292E+02)
 number of electron      47.9999990 magnetization 
 augmentation part       -4.8055962 magnetization 

 Broyden mixing:
  rms(total) = 0.10782E+01    rms(broyden)= 0.10782E+01
  rms(prec ) = 0.13833E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8692
  0.8692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -480.41738654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.00375530
  PAW double counting   =      3526.00564434    -3423.48391708
  entropy T*S    EENTRO =         0.02641009
  eigenvalues    EBANDS =      -266.72278415
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.21296816 eV

  energy without entropy =      -24.23937824  energy(sigma->0) =      -24.22177152


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0033: real time      0.0119
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2629: real time      0.2629
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.0122: real time      0.0122
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.2821: real time      0.2907

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.5067549E-01  (-0.1396475E+01)
 number of electron      47.9999995 magnetization 
 augmentation part       -3.6946455 magnetization 

 Broyden mixing:
  rms(total) = 0.78752E+00    rms(broyden)= 0.78750E+00
  rms(prec ) = 0.98364E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1295
  1.1295  1.1295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -464.04873663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        22.96502634
  PAW double counting   =      3547.19436471    -3448.77410442
  entropy T*S    EENTRO =         0.05849639
  eigenvalues    EBANDS =      -279.03399993
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26364365 eV

  energy without entropy =      -24.32214004  energy(sigma->0) =      -24.28314245


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0113: real time      0.0122
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2722: real time      0.2722
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2970: real time      0.2979

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.6771929E+00  (-0.2022144E+01)
 number of electron      47.9999985 magnetization 
 augmentation part       -6.1239194 magnetization 

 Broyden mixing:
  rms(total) = 0.88776E+00    rms(broyden)= 0.88773E+00
  rms(prec ) = 0.18264E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0234
  1.6410  1.0862  0.3428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -483.60030477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.52306305
  PAW double counting   =      3616.28971076    -3523.73598276
  entropy T*S    EENTRO =        -0.00313518
  eigenvalues    EBANDS =      -254.78949755
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.94083657 eV

  energy without entropy =      -24.93770138  energy(sigma->0) =      -24.93979151


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0031: real time      0.0135
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      0.2701: real time      0.2701
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2869: real time      0.2973

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1079453E+01  (-0.3151986E+00)
 number of electron      47.9999988 magnetization 
 augmentation part       -5.4893674 magnetization 

 Broyden mixing:
  rms(total) = 0.40099E+00    rms(broyden)= 0.40098E+00
  rms(prec ) = 0.82183E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1034
  2.2933  0.9235  0.5983  0.5983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -471.18265940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.52101704
  PAW double counting   =      3634.76070483    -3543.26105059
  entropy T*S    EENTRO =        -0.00066326
  eigenvalues    EBANDS =      -265.07404160
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.86138310 eV

  energy without entropy =      -23.86071984  energy(sigma->0) =      -23.86116201


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0031: real time      0.0126
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2859: real time      0.2861
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3027: real time      0.3124

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.1384367E+00  (-0.3821558E+00)
 number of electron      47.9999992 magnetization 
 augmentation part       -4.6638490 magnetization 

 Broyden mixing:
  rms(total) = 0.21185E+00    rms(broyden)= 0.21178E+00
  rms(prec ) = 0.41374E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1052
  2.0501  1.0364  1.0364  0.7948  0.6080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -460.60486707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.46043463
  PAW double counting   =      3679.21244014    -3587.50815348
  entropy T*S    EENTRO =         0.04370803
  eigenvalues    EBANDS =      -275.70181857
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.72294644 eV

  energy without entropy =      -23.76665447  energy(sigma->0) =      -23.73751578


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0030: real time      0.0122
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2857: real time      0.2856
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.3024: real time      0.3115

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.1969935E-01  (-0.4640071E-01)
 number of electron      47.9999990 magnetization 
 augmentation part       -5.0263892 magnetization 

 Broyden mixing:
  rms(total) = 0.67469E-01    rms(broyden)= 0.67467E-01
  rms(prec ) = 0.10061E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3095
  2.4260  1.6762  1.6762  0.9160  0.5813  0.5813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -463.60307107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.40171515
  PAW double counting   =      3688.85207209    -3596.63711115
  entropy T*S    EENTRO =         0.02593701
  eigenvalues    EBANDS =      -273.11809899
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.70324708 eV

  energy without entropy =      -23.72918409  energy(sigma->0) =      -23.71189275


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0030: real time      0.0126
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.3158: real time      0.3234
       DOS:  cpu time      0.0008: real time      0.0010
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3327: real time      0.3501

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.1983533E-01  (-0.8786739E-02)
 number of electron      47.9999990 magnetization 
 augmentation part       -5.0726089 magnetization 

 Broyden mixing:
  rms(total) = 0.78348E-01    rms(broyden)= 0.78346E-01
  rms(prec ) = 0.14276E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4690
  3.1441  1.9838  1.9838  0.9844  0.9844  0.6014  0.6014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -463.54092114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.26759853
  PAW double counting   =      3723.52372410    -3630.10786718
  entropy T*S    EENTRO =         0.02953853
  eigenvalues    EBANDS =      -274.27046514
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.72308241 eV

  energy without entropy =      -23.75262094  energy(sigma->0) =      -23.73292859


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0027: real time      0.0117
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2875: real time      0.2904
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0103: real time      0.0107
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3037: real time      0.3160

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.1993209E-02  (-0.4676631E-02)
 number of electron      47.9999990 magnetization 
 augmentation part       -5.1938133 magnetization 

 Broyden mixing:
  rms(total) = 0.19723E-01    rms(broyden)= 0.19720E-01
  rms(prec ) = 0.28638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3555
  2.5340  2.5340  1.3227  1.3227  0.5937  0.5937  0.9717  0.9717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -465.42613334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.09585676
  PAW double counting   =      3757.70426906    -3662.59337112
  entropy T*S    EENTRO =         0.02351993
  eigenvalues    EBANDS =      -273.90054037
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.72108920 eV

  energy without entropy =      -23.74460913  energy(sigma->0) =      -23.72892918


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0031: real time      0.0120
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.3229: real time      0.3281
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3396: real time      0.3536

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.1558586E-02  (-0.7455697E-03)
 number of electron      47.9999990 magnetization 
 augmentation part       -5.2432780 magnetization 

 Broyden mixing:
  rms(total) = 0.28943E-01    rms(broyden)= 0.28942E-01
  rms(prec ) = 0.60861E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2533
  2.5229  2.5229  1.2810  1.2810  0.5971  0.5971  0.9672  0.9672  0.5433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -465.76586176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.12565369
  PAW double counting   =      3756.28807134    -3661.38970678
  entropy T*S    EENTRO =         0.02149607
  eigenvalues    EBANDS =      -273.37761023
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.72264779 eV

  energy without entropy =      -23.74414386  energy(sigma->0) =      -23.72981314


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




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0027: real time      0.0113
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.3158: real time      0.3234
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0102: real time      0.0102
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3319: real time      0.3481

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.9760027E-03  (-0.3137217E-03)
 number of electron      47.9999990 magnetization 
 augmentation part       -5.2131862 magnetization 

 Broyden mixing:
  rms(total) = 0.12615E-01    rms(broyden)= 0.12615E-01
  rms(prec ) = 0.27136E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3550
  2.5137  2.5137  1.5801  1.5801  0.6032  0.6032  1.1212  1.1212  0.9569  0.9569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -465.52852627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.13436561
  PAW double counting   =      3757.51850177    -3662.63249547
  entropy T*S    EENTRO =         0.02406446
  eigenvalues    EBANDS =      -273.61289177
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.72167178 eV

  energy without entropy =      -23.74573624  energy(sigma->0) =      -23.72969327


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0027: real time      0.0109
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.3057: real time      0.3057
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3223: real time      0.3306

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.2719514E-03  (-0.1784618E-03)
 number of electron      47.9999990 magnetization 
 augmentation part       -5.1917436 magnetization 

 Broyden mixing:
  rms(total) = 0.12787E-02    rms(broyden)= 0.12702E-02
  rms(prec ) = 0.17077E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4328
  2.7837  2.1050  2.1050  2.1996  1.4763  1.2428  0.9701  0.9701  0.6027  0.6027
  0.7026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -465.33443293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.13320105
  PAW double counting   =      3759.26221991    -3664.33667026
  entropy T*S    EENTRO =         0.02612859
  eigenvalues    EBANDS =      -273.84715609
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.72139983 eV

  energy without entropy =      -23.74752842  energy(sigma->0) =      -23.73010936


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




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0118: real time      0.0122
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2731: real time      0.2748
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0102: real time      0.0102
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.2986: real time      0.3006

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1327538E-04  ( 0.9585279E-05)
 number of electron      47.9999990 magnetization 
 augmentation part       -5.1931931 magnetization 

 Broyden mixing:
  rms(total) = 0.71489E-03    rms(broyden)= 0.71403E-03
  rms(prec ) = 0.12120E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5257
  2.9859  2.4999  2.4999  2.2949  1.4625  1.4625  0.6038  0.6038  1.0696  1.0042
  1.0042  0.8174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -465.35166618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.13077934
  PAW double counting   =      3759.22727498    -3664.27906513
  entropy T*S    EENTRO =         0.02629644
  eigenvalues    EBANDS =      -273.85031589
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.72138656 eV

  energy without entropy =      -23.74768300  energy(sigma->0) =      -23.73015204


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




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0119: real time      0.0123
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2025: real time      0.2026
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.2173: real time      0.2177

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.8900299E-05  ( 0.6097168E-05)
 number of electron      47.9999990 magnetization 
 augmentation part       -5.1931931 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.92745399
  Ewald energy   TEWEN  =     -3958.78808547
  -Hartree energ DENC   =      -465.36176794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.12722107
  PAW double counting   =      3759.08171133    -3664.10051137
  entropy T*S    EENTRO =         0.02644362
  eigenvalues    EBANDS =      -273.86978426
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.72137766 eV

  energy without entropy =      -23.74782127  energy(sigma->0) =      -23.73019220


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513
  (the norm of the test charge is              1.0000)
       1 -75.0291       2 -75.0291       3 -75.0291       4 -75.0291
 
 
 
 E-fermi :   8.9363     XC(G=0): -11.0675     alpha+bet :-18.1817

 Fermi energy:         8.9363032504

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8124      2.00000
      2     -25.2169      2.00000
      3     -25.2169      2.00000
      4     -25.2169      2.00000
      5      -9.5240      2.00000
      6      -9.5240      2.00000
      7      -9.5240      2.00000
      8      -8.0782      2.00000
      9      -8.0782      2.00000
     10      -8.0782      2.00000
     11      -8.0782      2.00000
     12      -8.0782      2.00000
     13      -8.0782      2.00000
     14      -7.1686      2.00000
     15      -7.1686      2.00000
     16      -7.1686      2.00000
     17       5.9279      2.00000
     18       6.2353      2.00000
     19       6.2353      2.00000
     20       6.2353      2.00000
     21       6.8862      2.00000
     22       6.8862      2.00000
     23       6.8862      2.00000
     24       8.7549      2.02514
     25       9.2794     -0.03578
     26       9.2794     -0.03578
     27       9.2794     -0.03578
     28       9.3786     -0.00762
     29       9.3786     -0.00762
     30       9.3786     -0.00762
     31       9.4629     -0.00125
     32       9.4629     -0.00125

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7748      2.00000
      2     -25.2593      2.00000
      3     -25.2162      2.00000
      4     -25.2162      2.00000
      5      -9.4411      2.00000
      6      -9.4411      2.00000
      7      -9.3928      2.00000
      8      -8.1929      2.00000
      9      -8.1929      2.00000
     10      -8.1001      2.00000
     11      -8.1001      2.00000
     12      -8.0224      2.00000
     13      -8.0224      2.00000
     14      -7.3658      2.00000
     15      -7.2353      2.00000
     16      -7.2353      2.00000
     17       6.3186      2.00000
     18       6.4634      2.00000
     19       6.5322      2.00000
     20       6.5322      2.00000
     21       7.0012      2.00000
     22       7.2157      2.00000
     23       7.2157      2.00000
     24       8.6423      2.05792
     25       9.2232     -0.06089
     26       9.3051     -0.02561
     27       9.3051     -0.02561
     28       9.3676     -0.00934
     29       9.3676     -0.00934
     30       9.4066     -0.00438
     31       9.4203     -0.00329
     32       9.4204     -0.00328

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6703      2.00000
      2     -25.3730      2.00000
      3     -25.2150      2.00000
      4     -25.2150      2.00000
      5      -9.2063      2.00000
      6      -9.2063      2.00000
      7      -9.0205      2.00000
      8      -8.4901      2.00000
      9      -8.4901      2.00000
     10      -8.1433      2.00000
     11      -8.1433      2.00000
     12      -7.8665      2.00000
     13      -7.8665      2.00000
     14      -7.8643      2.00000
     15      -7.4129      2.00000
     16      -7.4129      2.00000
     17       7.0651      2.00000
     18       7.2510      2.00000
     19       7.2720      2.00000
     20       7.2720      2.00000
     21       7.3284      2.00000
     22       8.0861      2.00000
     23       8.0861      2.00000
     24       8.2999      2.00007
     25       9.0775      0.07602
     26       9.2710     -0.03942
     27       9.2710     -0.03942
     28       9.2878     -0.03224
     29       9.2878     -0.03224
     30       9.3742     -0.00826
     31       9.3742     -0.00826
     32       9.5201     -0.00029

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5238      2.00000
      2     -25.5238      2.00000
      3     -25.2145      2.00000
      4     -25.2145      2.00000
      5      -8.8636      2.00000
      6      -8.8636      2.00000
      7      -8.8636      2.00000
      8      -8.8636      2.00000
      9      -8.4726      2.00000
     10      -8.4726      2.00000
     11      -8.1647      2.00000
     12      -8.1647      2.00000
     13      -7.6450      2.00000
     14      -7.6450      2.00000
     15      -7.6450      2.00000
     16      -7.6450      2.00000
     17       7.6621      2.00000
     18       7.6621      2.00000
     19       7.7992      2.00000
     20       7.7992      2.00000
     21       7.8051      2.00000
     22       7.8051      2.00000
     23       8.9622      0.78288
     24       8.9622      0.78288
     25       8.9622      0.78288
     26       8.9622      0.78288
     27       9.1053     -0.00132
     28       9.1053     -0.00132
     29       9.2337     -0.05646
     30       9.2337     -0.05646
     31       9.4532     -0.00157
     32       9.4532     -0.00157

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.7393      2.00000
      2     -25.2557      2.00000
      3     -25.2557      2.00000
      4     -25.2185      2.00000
      5      -9.3595      2.00000
      6      -9.3407      2.00000
      7      -9.3407      2.00000
      8      -8.4053      2.00000
      9      -8.1344      2.00000
     10      -8.1344      2.00000
     11      -8.0259      2.00000
     12      -8.0259      2.00000
     13      -7.9890      2.00000
     14      -7.6329      2.00000
     15      -7.3061      2.00000
     16      -7.1948      2.00000
     17       6.6532      2.00000
     18       6.6611      2.00000
     19       6.7571      2.00000
     20       6.7571      2.00000
     21       7.3167      2.00000
     22       7.3167      2.00000
     23       7.6546      2.00000
     24       8.5788      2.02985
     25       9.1999     -0.06857
     26       9.2991     -0.02779
     27       9.3319     -0.01716
     28       9.3778     -0.00773
     29       9.3841     -0.00685
     30       9.3853     -0.00671
     31       9.3970     -0.00533
     32       9.4286     -0.00275

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.6410      2.00000
      2     -25.3619      2.00000
      3     -25.2466      2.00000
      4     -25.2249      2.00000
      5      -9.1932      2.00000
      6      -9.1284      2.00000
      7      -9.0519      2.00000
      8      -8.6960      2.00000
      9      -8.4253      2.00000
     10      -8.1050      2.00000
     11      -8.0207      2.00000
     12      -7.9711      2.00000
     13      -7.9559      2.00000
     14      -7.8247      2.00000
     15      -7.4938      2.00000
     16      -7.3141      2.00000
     17       7.1956      2.00000
     18       7.3499      2.00000
     19       7.4784      2.00000
     20       7.4800      2.00000
     21       7.5986      2.00000
     22       8.1430      2.00000
     23       8.3583      2.00034
     24       8.5603      2.02311
     25       9.0444      0.21692
     26       9.1629     -0.06798
     27       9.2950     -0.02938
     28       9.2970     -0.02860
     29       9.2995     -0.02764
     30       9.3473     -0.01332
     31       9.3643     -0.00992
     32       9.4029     -0.00473

 k-point     7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.5033      2.00000
      2     -25.5033      2.00000
      3     -25.2351      2.00000
      4     -25.2351      2.00000
      5      -8.9704      2.00000
      6      -8.9704      2.00000
      7      -8.7916      2.00000
      8      -8.7916      2.00000
      9      -8.6151      2.00000
     10      -8.6151      2.00000
     11      -7.9887      2.00000
     12      -7.9887      2.00000
     13      -7.7385      2.00000
     14      -7.7385      2.00000
     15      -7.5576      2.00000
     16      -7.5576      2.00000
     17       7.8359      2.00000
     18       7.8359      2.00000
     19       7.9256      2.00000
     20       7.9256      2.00000
     21       7.9896      2.00000
     22       7.9896      2.00000
     23       8.9720      0.70331
     24       8.9720      0.70331
     25       8.9998      0.49172
     26       8.9998      0.49172
     27       9.0481      0.19862
     28       9.0481      0.19862
     29       9.1984     -0.06890
     30       9.1984     -0.06890
     31       9.4708     -0.00104
     32       9.4751     -0.00093

 k-point     8 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.5595      2.00000
      2     -25.3318      2.00000
      3     -25.3318      2.00000
      4     -25.2527      2.00000
      5      -9.0998      2.00000
      6      -9.0998      2.00000
      7      -8.9438      2.00000
      8      -8.9085      2.00000
      9      -8.5094      2.00000
     10      -8.2437      2.00000
     11      -8.2437      2.00000
     12      -7.7614      2.00000
     13      -7.7410      2.00000
     14      -7.7410      2.00000
     15      -7.7074      2.00000
     16      -7.2952      2.00000
     17       7.4039      2.00000
     18       8.0163      2.00000
     19       8.0163      2.00000
     20       8.0431      2.00000
     21       8.2843      2.00004
     22       8.2843      2.00004
     23       8.4465      2.00290
     24       8.9356      1.00591
     25       8.9689      0.72786
     26       8.9689      0.72786
     27       9.1626     -0.06789
     28       9.3079     -0.02461
     29       9.3418     -0.01462
     30       9.3659     -0.00963
     31       9.4110     -0.00400
     32       9.5466     -0.00014

 k-point     9 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.4465      2.00000
      2     -25.4465      2.00000
      3     -25.2916      2.00000
      4     -25.2916      2.00000
      5      -9.0810      2.00000
      6      -9.0810      2.00000
      7      -8.8678      2.00000
      8      -8.8678      2.00000
      9      -8.5890      2.00000
     10      -8.5890      2.00000
     11      -7.9834      2.00000
     12      -7.9834      2.00000
     13      -7.6965      2.00000
     14      -7.6965      2.00000
     15      -7.4580      2.00000
     16      -7.4580      2.00000
     17       7.9656      2.00000
     18       7.9656      2.00000
     19       8.4221      2.00168
     20       8.4221      2.00168
     21       8.5557      2.02159
     22       8.5557      2.02159
     23       8.6678      2.06731
     24       8.6678      2.06731
     25       8.9678      0.73694
     26       8.9678      0.73694
     27       9.0606      0.14126
     28       9.0606      0.14126
     29       9.3874     -0.00643
     30       9.3882     -0.00634
     31       9.3949     -0.00556
     32       9.3953     -0.00551

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.3692      2.00000
      2     -25.3692      2.00000
      3     -25.3692      2.00000
      4     -25.3692      2.00000
      5      -9.0483      2.00000
      6      -9.0483      2.00000
      7      -9.0483      2.00000
      8      -9.0483      2.00000
      9      -8.2967      2.00000
     10      -8.2967      2.00000
     11      -8.2967      2.00000
     12      -8.2967      2.00000
     13      -7.4962      2.00000
     14      -7.4962      2.00000
     15      -7.4962      2.00000
     16      -7.4962      2.00000
     17       8.2508      2.00001
     18       8.2508      2.00001
     19       8.2508      2.00001
     20       8.2508      2.00001
     21       8.8133      1.85333
     22       8.8133      1.85333
     23       8.8133      1.85333
     24       8.8133      1.85333
     25       9.0107      0.41632
     26       9.0107      0.41632
     27       9.0107      0.41632
     28       9.0107      0.41632
     29       9.3520     -0.01231
     30       9.3520     -0.01231
     31       9.3520     -0.01231
     32       9.3520     -0.01231

 k-point    11 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1     -25.7060      2.00000
      2     -25.2551      2.00000
      3     -25.2551      2.00000
      4     -25.2551      2.00000
      5      -9.3058      2.00000
      6      -9.3058      2.00000
      7      -9.3058      2.00000
      8      -8.2857      2.00000
      9      -8.2857      2.00000
     10      -8.2857      2.00000
     11      -7.9394      2.00000
     12      -7.9394      2.00000
     13      -7.9394      2.00000
     14      -7.8947      2.00000
     15      -7.2520      2.00000
     16      -7.2520      2.00000
     17       6.8620      2.00000
     18       6.8620      2.00000
     19       6.8620      2.00000
     20       6.8770      2.00000
     21       7.7513      2.00000
     22       7.7513      2.00000
     23       7.7513      2.00000
     24       8.6020      2.03959
     25       9.1853     -0.07080
     26       9.3245     -0.01925
     27       9.3245     -0.01925
     28       9.3505     -0.01263
     29       9.3505     -0.01263
     30       9.3505     -0.01263
     31       9.3843     -0.00683
     32       9.3844     -0.00681

 k-point    12 :       0.3333    0.1667    0.1667
  band No.  band energies     occupation 
      1     -25.6137      2.00000
      2     -25.3534      2.00000
      3     -25.2534      2.00000
      4     -25.2534      2.00000
      5      -9.2262      2.00000
      6      -9.2262      2.00000
      7      -9.1225      2.00000
      8      -8.4692      2.00000
      9      -8.4692      2.00000
     10      -8.3512      2.00000
     11      -7.9854      2.00000
     12      -7.8953      2.00000
     13      -7.8953      2.00000
     14      -7.8015      2.00000
     15      -7.4051      2.00000
     16      -7.3479      2.00000
     17       7.3473      2.00000
     18       7.3716      2.00000
     19       7.3716      2.00000
     20       7.4109      2.00000
     21       8.0442      2.00000
     22       8.5585      2.02249
     23       8.5585      2.02249
     24       8.6280      2.05154
     25       9.0393      0.24364
     26       9.1472     -0.05979
     27       9.1472     -0.05979
     28       9.1980     -0.06898
     29       9.3506     -0.01260
     30       9.3506     -0.01260
     31       9.3893     -0.00621
     32       9.3914     -0.00595

 k-point    13 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -25.4851      2.00000
      2     -25.4851      2.00000
      3     -25.2527      2.00000
      4     -25.2527      2.00000
      5      -9.1788      2.00000
      6      -9.1788      2.00000
      7      -8.7923      2.00000
      8      -8.7923      2.00000
      9      -8.5510      2.00000
     10      -8.5510      2.00000
     11      -7.8911      2.00000
     12      -7.8911      2.00000
     13      -7.6284      2.00000
     14      -7.6284      2.00000
     15      -7.6071      2.00000
     16      -7.6071      2.00000
     17       7.6883      2.00000
     18       7.6883      2.00000
     19       7.9333      2.00000
     20       7.9333      2.00000
     21       8.4945      2.00769
     22       8.4945      2.00769
     23       8.6308      2.05282
     24       8.6308      2.05282
     25       8.9627      0.77886
     26       8.9627      0.77886
     27       9.1927     -0.06998
     28       9.1927     -0.06998
     29       9.2519     -0.04815
     30       9.2519     -0.04815
     31       9.4532     -0.00157
     32       9.4535     -0.00156

 k-point    14 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1     -25.5388      2.00000
      2     -25.3307      2.00000
      3     -25.3307      2.00000
      4     -25.2730      2.00000
      5      -9.3008      2.00000
      6      -9.2532      2.00000
      7      -9.2532      2.00000
      8      -8.7599      2.00000
      9      -8.4269      2.00000
     10      -8.0981      2.00000
     11      -8.0981      2.00000
     12      -7.7305      2.00000
     13      -7.7181      2.00000
     14      -7.7181      2.00000
     15      -7.5436      2.00000
     16      -7.3267      2.00000
     17       7.4784      2.00000
     18       7.5292      2.00000
     19       7.7470      2.00000
     20       7.7470      2.00000
     21       8.5138      2.01094
     22       8.5138      2.01094
     23       8.8883      1.39327
     24       8.9137      1.19008
     25       9.0378      0.25158
     26       9.0378      0.25158
     27       9.0478      0.20015
     28       9.1751     -0.07061
     29       9.3477     -0.01324
     30       9.3662     -0.00957
     31       9.3858     -0.00663
     32       9.3888     -0.00626

 k-point    15 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1     -25.4353      2.00000
      2     -25.4353      2.00000
      3     -25.3011      2.00000
      4     -25.3011      2.00000
      5      -9.3269      2.00000
      6      -9.3269      2.00000
      7      -9.0909      2.00000
      8      -9.0909      2.00000
      9      -8.2734      2.00000
     10      -8.2734      2.00000
     11      -7.7829      2.00000
     12      -7.7829      2.00000
     13      -7.6708      2.00000
     14      -7.6708      2.00000
     15      -7.4775      2.00000
     16      -7.4775      2.00000
     17       7.7337      2.00000
     18       7.7337      2.00000
     19       8.0507      2.00000
     20       8.0507      2.00000
     21       8.4134      2.00137
     22       8.4134      2.00137
     23       8.6984      2.07051
     24       8.6984      2.07051
     25       9.0710      0.09952
     26       9.0710      0.09952
     27       9.2308     -0.05774
     28       9.2308     -0.05774
     29       9.3470     -0.01341
     30       9.3470     -0.01341
     31       9.3890     -0.00623
     32       9.3890     -0.00623

 k-point    16 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1     -25.3679      2.00000
      2     -25.3679      2.00000
      3     -25.3679      2.00000
      4     -25.3679      2.00000
      5      -9.2957      2.00000
      6      -9.2957      2.00000
      7      -9.2957      2.00000
      8      -9.2957      2.00000
      9      -8.0143      2.00000
     10      -8.0143      2.00000
     11      -8.0143      2.00000
     12      -8.0143      2.00000
     13      -7.4947      2.00000
     14      -7.4947      2.00000
     15      -7.4947      2.00000
     16      -7.4947      2.00000
     17       7.9104      2.00000
     18       7.9104      2.00000
     19       7.9104      2.00000
     20       7.9104      2.00000
     21       8.5315      2.01479
     22       8.5315      2.01479
     23       8.5315      2.01479
     24       8.5315      2.01479
     25       9.2496     -0.04925
     26       9.2496     -0.04925
     27       9.2496     -0.04925
     28       9.2496     -0.04925
     29       9.3403     -0.01499
     30       9.3403     -0.01499
     31       9.3403     -0.01499
     32       9.3403     -0.01499

 k-point    17 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -25.4823      2.00000
      2     -25.3289      2.00000
      3     -25.3289      2.00000
      4     -25.3289      2.00000
      5      -9.4743      2.00000
      6      -9.4743      2.00000
      7      -9.4743      2.00000
      8      -9.1499      2.00000
      9      -7.9198      2.00000
     10      -7.9198      2.00000
     11      -7.9198      2.00000
     12      -7.6459      2.00000
     13      -7.6459      2.00000
     14      -7.6459      2.00000
     15      -7.4127      2.00000
     16      -7.4127      2.00000
     17       7.1279      2.00000
     18       7.5935      2.00000
     19       7.5935      2.00000
     20       7.5935      2.00000
     21       8.5316      2.01481
     22       8.5316      2.01481
     23       8.5316      2.01481
     24       8.9466      0.91336
     25       9.2132     -0.06465
     26       9.2132     -0.06465
     27       9.2132     -0.06465
     28       9.3552     -0.01163
     29       9.3552     -0.01163
     30       9.3641     -0.00996
     31       9.3650     -0.00979
     32       9.4091     -0.00416

 k-point    18 :       0.5000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -25.4054      2.00000
      2     -25.4054      2.00000
      3     -25.3279      2.00000
      4     -25.3279      2.00000
      5      -9.5637      2.00000
      6      -9.5637      2.00000
      7      -9.4171      2.00000
      8      -9.4171      2.00000
      9      -7.8683      2.00000
     10      -7.8683      2.00000
     11      -7.5934      2.00000
     12      -7.5934      2.00000
     13      -7.5428      2.00000
     14      -7.5428      2.00000
     15      -7.5296      2.00000
     16      -7.5296      2.00000
     17       7.2429      2.00000
     18       7.2429      2.00000
     19       7.5903      2.00000
     20       7.5903      2.00000
     21       8.4687      2.00463
     22       8.4687      2.00463
     23       8.7730      1.98820
     24       8.7730      1.98820
     25       9.2795     -0.03572
     26       9.2795     -0.03572
     27       9.2883     -0.03204
     28       9.2883     -0.03204
     29       9.3375     -0.01567
     30       9.3375     -0.01567
     31       9.3614     -0.01045
     32       9.3614     -0.01044

 k-point    19 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
      1     -25.3658      2.00000
      2     -25.3658      2.00000
      3     -25.3658      2.00000
      4     -25.3658      2.00000
      5      -9.5976      2.00000
      6      -9.5976      2.00000
      7      -9.5976      2.00000
      8      -9.5976      2.00000
      9      -7.6411      2.00000
     10      -7.6411      2.00000
     11      -7.6411      2.00000
     12      -7.6411      2.00000
     13      -7.4917      2.00000
     14      -7.4917      2.00000
     15      -7.4917      2.00000
     16      -7.4917      2.00000
     17       7.1965      2.00000
     18       7.1965      2.00000
     19       7.1965      2.00000
     20       7.1965      2.00000
     21       8.7191      2.06383
     22       8.7191      2.06383
     23       8.7191      2.06383
     24       8.7191      2.06383
     25       9.3208     -0.02038
     26       9.3208     -0.02038
     27       9.3208     -0.02038
     28       9.3208     -0.02038
     29       9.3305     -0.01755
     30       9.3305     -0.01755
     31       9.3305     -0.01755
     32       9.3305     -0.01755

 k-point    20 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -25.3648      2.00000
      2     -25.3648      2.00000
      3     -25.3648      2.00000
      4     -25.3648      2.00000
      5      -9.7122      2.00000
      6      -9.7122      2.00000
      7      -9.7122      2.00000
      8      -9.7122      2.00000
      9      -7.4902      2.00000
     10      -7.4902      2.00000
     11      -7.4902      2.00000
     12      -7.4902      2.00000
     13      -7.4902      2.00000
     14      -7.4902      2.00000
     15      -7.4902      2.00000
     16      -7.4902      2.00000
     17       6.9169      2.00000
     18       6.9169      2.00000
     19       6.9169      2.00000
     20       6.9169      2.00000
     21       8.8314      1.76650
     22       8.8314      1.76650
     23       8.8314      1.76650
     24       8.8314      1.76650
     25       9.3280     -0.01825
     26       9.3280     -0.01825
     27       9.3280     -0.01825
     28       9.3280     -0.01825
     29       9.3280     -0.01825
     30       9.3280     -0.01825
     31       9.3280     -0.01825
     32       9.3280     -0.01825


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


 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
 22.882 -16.825   0.000   0.000   0.000  -0.000  -0.000   0.000
-16.825   8.342  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  11.586   0.000   0.000  -5.826  -0.000  -0.000
  0.000  -0.000   0.000  11.586  -0.000  -0.000  -5.826   0.000
  0.000  -0.000   0.000  -0.000  11.586  -0.000   0.000  -5.826
 -0.000   0.000  -5.826  -0.000  -0.000  14.266  -0.000  -0.000
 -0.000   0.000  -0.000  -5.826   0.000  -0.000  14.266   0.000
  0.000   0.000  -0.000   0.000  -5.826  -0.000   0.000  14.266
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.002   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000
  0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.002
 -0.000   0.000   0.001  -0.000  -0.000  -0.002   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000
  0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.959  -0.098   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.098   1.186   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   1.970   0.000  -0.000  -0.003   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   1.970   0.000   0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   1.970   0.000   0.000  -0.003   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.003   0.000   0.000   0.004  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.003   0.000  -0.000   0.004   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.003  -0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.624  -0.000  -0.000   0.000  -0.000   0.072  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.624  -0.000  -0.000   0.000   0.000   0.072  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.537  -0.000   0.000  -0.000  -0.000   0.064
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.624   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.537   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.072  -0.000   0.000   0.000   0.000   0.009   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.072   0.000   0.000   0.000  -0.000   0.009  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.064   0.000   0.000   0.000  -0.000   0.008
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.072  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.064   0.000  -0.000   0.000
  0.000   0.000  -0.047   0.000  -0.000   0.005   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.036   0.000   0.000   0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.059   0.000   0.000  -0.006   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.036   0.000   0.000   0.004  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.047   0.000   0.000  -0.005  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.052   0.000  -0.000  -0.006   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.040  -0.000   0.000  -0.005   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.066   0.000  -0.000   0.008  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.040  -0.000  -0.000  -0.005  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.052  -0.000  -0.000   0.006  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.0109: real time      0.0109
    FORLOC:  cpu time      0.0001: real time      0.0001
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.0610: real time      0.0610
    FORCOR:  cpu time      0.0024: real time      0.0024
    FORHAR:  cpu time      0.0005: real time      0.0005
    MIXING:  cpu time      0.0004: real time      0.0004
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   303.92745   303.92745   303.92745
  Ewald   -1319.59661 -1319.59661 -1319.59661    -0.00000    -0.00000     0.00000
  Hartree   155.10789   155.10789   155.10789    -0.00000    -0.00000    -0.00000
  E(xc)    -217.29534  -217.29534  -217.29534    -0.00000    -0.00000     0.00000
  Local      62.18799    62.18799    62.18799     0.00000     0.00000     0.00000
  n-local   252.54436   254.27315   260.82071     1.33408     1.65740     0.90299
  augment   -88.30783   -88.30783   -88.30783     0.00000     0.00000    -0.00000
  Kinetic   851.20864   848.71057   840.09527    -0.39550    -2.58904    -0.62946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.42555    -1.42555    -1.42555    -0.00000     0.00000    -0.00000
  in kB     -20.61362   -20.61362   -20.61362    -0.00000     0.00000    -0.00000
  external pressure =      -20.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      110.80
      direct lattice vectors                 reciprocal lattice vectors
     4.802999997 -0.000000000  0.000000000     0.208203206 -0.000000000  0.000000000
     0.000000000  4.802999997  0.000000000     0.000000000  0.208203206  0.000000000
    -0.000000000 -0.000000000  4.802999997    -0.000000000 -0.000000000  0.208203206

  length of vectors
     4.802999997  4.802999997  4.802999997     0.208203206  0.208203206  0.208203206


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E-13 0.966E-16 0.127E-14   -.186E-13 -.988E-14 -.671E-14   -.869E-21 -.330E-21 -.267E-21   0.174E-13 0.743E-14 0.103E-13
   0.105E-13 0.532E-13 0.541E-13   -.181E-13 0.118E-13 0.272E-14   -.745E-21 0.639E-22 -.135E-21   0.158E-13 -.885E-14 -.294E-13
   0.468E-13 0.120E-14 0.365E-11   0.182E-13 -.131E-13 0.390E-14   -.139E-20 -.434E-21 -.167E-21   -.606E-13 0.971E-14 -.271E-13
   0.465E-13 0.162E-11 0.120E-11   0.187E-13 0.854E-14 -.186E-14   -.444E-21 0.612E-22 -.130E-21   -.557E-13 0.778E-15 0.655E-14
 -----------------------------------------------------------------------------------------------
   0.115E-12 0.168E-11 0.491E-11   0.132E-15 -.268E-14 -.196E-14   -.345E-20 -.638E-21 -.698E-21   -.832E-13 0.907E-14 -.396E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
     -0.00000      2.40150      2.40150         0.000000     -0.000000      0.000000
      2.40150     -0.00000      2.40150        -0.000000     -0.000000     -0.000000
      2.40150      2.40150      0.00000        -0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -23.72137766 eV

  energy  without entropy=      -23.74782127  energy(sigma->0) =      -23.73019220
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.8014377E+00-0.801E+00
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.2747497E+03-0.275E+03


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


    POTLOK:  cpu time      0.0052: real time      0.0052


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


 stress matrix after NEB project (eV)
     -1.42555     -0.00000     -0.00000
     -0.00000     -1.42555      0.00000
     -0.00000      0.00000     -1.42555
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    2.469119    1.425546
 Steepest descent step on ions:
 trial-energy change:   -0.801438  1 .order   -0.747464   -1.198119   -0.296809
  (g-gl).g = 0.120E+01      g.g   = 0.120E+01  gl.gl    = 0.000E+00
 g(Force)  = 0.142E-59   g(Stress)= 0.120E+01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.22847  (harmonic =   1.32931) maximal distance =0.00000000
 next E    =   -23.755927   (d E  =  -0.83599)


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


    WAVPRE:  cpu time      0.0012: real time      0.0132
    FEWALD:  cpu time      0.0001: real time      0.0001
    GENKIN:  cpu time      0.0017: real time      0.0017
    ORTHCH:  cpu time      0.0121: real time      0.0121
     LOOP+:  cpu time      4.2545: real time      4.3866


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


    POTLOK:  cpu time      0.0027: real time      0.0029
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.2364: real time      0.2364
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2531: real time      0.2534

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2676243E+01  (-0.4617409E+01)
 number of electron      48.0000010 magnetization 
 augmentation part       -7.1186678 magnetization 

 Broyden mixing:
  rms(total) = 0.13467E+01    rms(broyden)= 0.13466E+01
  rms(prec ) = 0.25112E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -473.42516218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.73152080
  PAW double counting   =      3758.72029807    -3663.74924645
  entropy T*S    EENTRO =        -0.00134626
  eigenvalues    EBANDS =      -217.50772927
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.39762932 eV

  energy without entropy =      -26.39628307  energy(sigma->0) =      -26.39718057


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0033: real time      0.0123
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2513: real time      0.2514
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2682: real time      0.2773

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.8374314E+00  (-0.5524818E+01)
 number of electron      47.9999977 magnetization 
 augmentation part       -2.2146199 magnetization 

 Broyden mixing:
  rms(total) = 0.13405E+01    rms(broyden)= 0.13405E+01
  rms(prec ) = 0.25812E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5020
  0.5020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -427.91718396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.94745234
  PAW double counting   =      3742.34810225    -3642.84310382
  entropy T*S    EENTRO =         0.02045000
  eigenvalues    EBANDS =      -265.94995066
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -25.56019787 eV

  energy without entropy =      -25.58064788  energy(sigma->0) =      -25.56701454


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




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


    POTLOK:  cpu time      0.0031: real time      0.0119
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2641: real time      0.2643
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2808: real time      0.2898

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1588212E+01  (-0.2955775E+01)
 number of electron      47.9999999 magnetization 
 augmentation part       -5.6440083 magnetization 

 Broyden mixing:
  rms(total) = 0.45149E+00    rms(broyden)= 0.45145E+00
  rms(prec ) = 0.87859E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6938
  1.0166  0.3711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -450.60052384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.25354215
  PAW double counting   =      3765.79125470    -3671.03309046
  entropy T*S    EENTRO =         0.00202540
  eigenvalues    EBANDS =      -237.21922979
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.97198588 eV

  energy without entropy =      -23.97401127  energy(sigma->0) =      -23.97266101


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0029: real time      0.0119
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2820: real time      0.2820
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0135: real time      0.0135
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3024: real time      0.3113

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.1736379E+00  (-0.1359295E+00)
 number of electron      47.9999995 magnetization 
 augmentation part       -5.3278839 magnetization 

 Broyden mixing:
  rms(total) = 0.19877E+00    rms(broyden)= 0.19877E+00
  rms(prec ) = 0.41163E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5281
  1.0469  0.3788  0.1586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -444.47764827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.18145786
  PAW double counting   =      3747.71567298    -3653.40369783
  entropy T*S    EENTRO =         0.00885992
  eigenvalues    EBANDS =      -242.65702863
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.79834800 eV

  energy without entropy =      -23.80720792  energy(sigma->0) =      -23.80130131


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0029: real time      0.0120
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.2885: real time      0.2885
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0107: real time      0.0107
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.3053: real time      0.3144

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.8733144E-02  (-0.9738007E-02)
 number of electron      47.9999995 magnetization 
 augmentation part       -5.3489989 magnetization 

 Broyden mixing:
  rms(total) = 0.19638E+00    rms(broyden)= 0.19638E+00
  rms(prec ) = 0.40553E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4984
  1.2137  0.3873  0.1963  0.1963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -444.44466496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.18131365
  PAW double counting   =      3747.97024861    -3653.66223611
  entropy T*S    EENTRO =         0.00883120
  eigenvalues    EBANDS =      -242.69460951
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.80708114 eV

  energy without entropy =      -23.81591235  energy(sigma->0) =      -23.81002488


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0029: real time      0.0126
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      0.2683: real time      0.2859
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0102: real time      0.0102
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2848: real time      0.3121

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.3473355E-01  (-0.9418082E-02)
 number of electron      47.9999994 magnetization 
 augmentation part       -5.1998335 magnetization 

 Broyden mixing:
  rms(total) = 0.10940E+00    rms(broyden)= 0.10940E+00
  rms(prec ) = 0.22674E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0915
  2.7586  1.4540  0.3898  0.4277  0.4277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -442.63823164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.11614798
  PAW double counting   =      3774.38718062    -3679.86130574
  entropy T*S    EENTRO =         0.01504567
  eigenvalues    EBANDS =      -244.62522045
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.77234759 eV

  energy without entropy =      -23.78739327  energy(sigma->0) =      -23.77736282


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0026: real time      0.0120
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      0.2965: real time      0.2966
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0110: real time      0.0110
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3134: real time      0.3230

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.6060780E-02  (-0.6029638E-02)
 number of electron      47.9999993 magnetization 
 augmentation part       -5.2157004 magnetization 

 Broyden mixing:
  rms(total) = 0.13217E+00    rms(broyden)= 0.13217E+00
  rms(prec ) = 0.21358E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0099
  2.3378  1.2409  1.2409  0.3891  0.4253  0.4253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -441.83171090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.76651852
  PAW double counting   =      4024.78930706    -3928.42471478
  entropy T*S    EENTRO =         0.01590199
  eigenvalues    EBANDS =      -246.91562466
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.76628681 eV

  energy without entropy =      -23.78218880  energy(sigma->0) =      -23.77158747


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0034: real time      0.0128
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      0.3142: real time      0.3266
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3314: real time      0.3532

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.8093569E-02  (-0.7104750E-02)
 number of electron      47.9999992 magnetization 
 augmentation part       -5.1165281 magnetization 

 Broyden mixing:
  rms(total) = 0.14514E+00    rms(broyden)= 0.14514E+00
  rms(prec ) = 0.17482E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9886
  2.4009  1.4186  1.4186  0.4219  0.4219  0.3855  0.4524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -440.69299703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.67310025
  PAW double counting   =      4092.44432680    -3995.38264925
  entropy T*S    EENTRO =         0.02297331
  eigenvalues    EBANDS =      -248.65698329
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75819324 eV

  energy without entropy =      -23.78116656  energy(sigma->0) =      -23.76585102


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0028: real time      0.0120
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      0.3249: real time      0.3352
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3414: real time      0.3608

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.5129461E-03  (-0.7037650E-03)
 number of electron      47.9999992 magnetization 
 augmentation part       -5.1307798 magnetization 

 Broyden mixing:
  rms(total) = 0.14772E+00    rms(broyden)= 0.14772E+00
  rms(prec ) = 0.17749E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9229
  2.2240  1.4922  1.4922  0.3892  0.4275  0.4275  0.4653  0.4653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -440.76794806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.65528250
  PAW double counting   =      4106.44664513    -4009.19319054
  entropy T*S    EENTRO =         0.02321604
  eigenvalues    EBANDS =      -248.75674723
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75870619 eV

  energy without entropy =      -23.78192223  energy(sigma->0) =      -23.76644487


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0116: real time      0.0119
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.3534: real time      0.3565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3789: real time      0.3823

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.4344460E-03  (-0.1731996E-03)
 number of electron      47.9999992 magnetization 
 augmentation part       -5.1384622 magnetization 

 Broyden mixing:
  rms(total) = 0.14622E+00    rms(broyden)= 0.14622E+00
  rms(prec ) = 0.17503E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0325
  2.0961  2.0961  1.3375  1.1444  0.8386  0.4296  0.4296  0.3885  0.5321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -440.79676584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.65678242
  PAW double counting   =      4104.85249408    -4007.59216210
  entropy T*S    EENTRO =         0.02319202
  eigenvalues    EBANDS =      -248.73671718
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75914064 eV

  energy without entropy =      -23.78233266  energy(sigma->0) =      -23.76687131


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0033: real time      0.0112
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2839: real time      0.2841
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3010: real time      0.3092

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.2064104E-02  (-0.2890820E-03)
 number of electron      47.9999993 magnetization 
 augmentation part       -5.1635473 magnetization 

 Broyden mixing:
  rms(total) = 0.13989E+00    rms(broyden)= 0.13989E+00
  rms(prec ) = 0.17171E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2572
  2.5244  2.5244  1.8354  1.8354  1.0465  1.0465  0.4300  0.4300  0.3884  0.5113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -441.14177642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.68542962
  PAW double counting   =      4101.52695898    -4004.37600324
  entropy T*S    EENTRO =         0.02178995
  eigenvalues    EBANDS =      -248.31163961
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.76120474 eV

  energy without entropy =      -23.78299469  energy(sigma->0) =      -23.76846806


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0123: real time      0.0127
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2841: real time      0.3220
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3102: real time      0.3485

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1883875E-03  (-0.1978767E-04)
 number of electron      47.9999993 magnetization 
 augmentation part       -5.1693159 magnetization 

 Broyden mixing:
  rms(total) = 0.13983E+00    rms(broyden)= 0.13983E+00
  rms(prec ) = 0.17892E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1602
  2.3559  2.3559  1.5403  1.5403  1.3831  0.4301  0.4301  0.9124  0.9124  0.3883
  0.5129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -441.34150283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.65547273
  PAW double counting   =      4088.12182051    -3990.67371038
  entropy T*S    EENTRO =         0.02149505
  eigenvalues    EBANDS =      -248.37862740
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.76101635 eV

  energy without entropy =      -23.78251140  energy(sigma->0) =      -23.76818137


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0030: real time      0.0130
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      0.3275: real time      0.3275
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3548

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.8770424E-03  (-0.1377850E-03)
 number of electron      47.9999993 magnetization 
 augmentation part       -5.1537884 magnetization 

 Broyden mixing:
  rms(total) = 0.14277E+00    rms(broyden)= 0.14277E+00
  rms(prec ) = 0.18521E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1132
  2.9634  2.1478  1.4666  1.1250  1.1250  1.0485  1.0485  0.4301  0.4301  0.3884
  0.6715  0.5139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -441.49186942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.61066598
  PAW double counting   =      4094.23557248    -3996.25707837
  entropy T*S    EENTRO =         0.02254865
  eigenvalues    EBANDS =      -248.71401460
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.76013931 eV

  energy without entropy =      -23.78268796  energy(sigma->0) =      -23.76765553


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0042: real time      0.0125
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      0.2796: real time      0.2796
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.2980: real time      0.3063

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.4756461E-04  (-0.1898839E-04)
 number of electron      47.9999993 magnetization 
 augmentation part       -5.1492713 magnetization 

 Broyden mixing:
  rms(total) = 0.13648E+00    rms(broyden)= 0.13648E+00
  rms(prec ) = 0.17331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0289
  2.9608  2.1392  1.4713  1.1151  1.1151  1.0497  1.0497  0.4301  0.4301  0.3884
  0.6627  0.5144  0.0487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -441.32883382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.63612461
  PAW double counting   =      4095.88967981    -3998.13847212
  entropy T*S    EENTRO =         0.02297628
  eigenvalues    EBANDS =      -248.67569760
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.76018687 eV

  energy without entropy =      -23.78316315  energy(sigma->0) =      -23.76784563


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0030: real time      0.0124
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2913: real time      0.2961
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3083: real time      0.3225

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.7123725E-04  (-0.1320072E-04)
 number of electron      47.9999993 magnetization 
 augmentation part       -5.1464358 magnetization 

 Broyden mixing:
  rms(total) = 0.12232E+00    rms(broyden)= 0.12232E+00
  rms(prec ) = 0.15182E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0605
  3.0037  1.9953  1.6402  1.1439  1.1439  1.0689  1.0689  0.4301  0.4301  0.7588
  0.7588  0.3883  0.5100  0.5065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -441.08848827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.68418662
  PAW double counting   =      4077.76169561    -3980.43417962
  entropy T*S    EENTRO =         0.02323634
  eigenvalues    EBANDS =      -248.54060228
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.76011564 eV

  energy without entropy =      -23.78335198  energy(sigma->0) =      -23.76786108


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0115: real time      0.0119
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2594: real time      0.2593
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0107: real time      0.0107
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.2850: real time      0.2854

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1251141E-03  (-0.2043041E-04)
 number of electron      47.9999993 magnetization 
 augmentation part       -5.1525639 magnetization 

 Broyden mixing:
  rms(total) = 0.10416E+00    rms(broyden)= 0.10416E+00
  rms(prec ) = 0.12961E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2268
  2.1376  3.0395  1.3924  1.3924  2.0282  2.0282  0.4301  0.4301  1.1222  1.1222
  0.3884  0.8483  0.8483  0.6821  0.5119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -440.99754446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.73181725
  PAW double counting   =      4039.42943710    -3942.47311625
  entropy T*S    EENTRO =         0.02290946
  eigenvalues    EBANDS =      -248.30752959
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75999052 eV

  energy without entropy =      -23.78289998  energy(sigma->0) =      -23.76762701


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0030: real time      0.0125
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      0.2537: real time      0.2567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.2708: real time      0.2833

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5132659E-03  (-0.1211142E-03)
 number of electron      47.9999993 magnetization 
 augmentation part       -5.1694769 magnetization 

 Broyden mixing:
  rms(total) = 0.64081E-01    rms(broyden)= 0.64081E-01
  rms(prec ) = 0.83037E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4155
  4.9105  2.8875  1.4316  1.4316  2.0659  2.0659  0.4301  0.4301  1.1742  1.1742
  1.0697  1.0697  0.3884  0.8039  0.8039  0.5109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -440.90282142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.83002182
  PAW double counting   =      3948.83392533    -3852.58501556
  entropy T*S    EENTRO =         0.02199623
  eigenvalues    EBANDS =      -247.79161963
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75947726 eV

  energy without entropy =      -23.78147349  energy(sigma->0) =      -23.76680934


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0031: real time      0.0133
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      0.2628: real time      0.2638
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0105
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.2801: real time      0.2914

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2483405E-03  (-0.7779883E-04)
 number of electron      47.9999993 magnetization 
 augmentation part       -5.1817728 magnetization 

 Broyden mixing:
  rms(total) = 0.29022E-01    rms(broyden)= 0.29022E-01
  rms(prec ) = 0.40133E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4804
  3.9525  3.9525  2.8453  1.4818  1.4818  2.0069  2.0069  0.4301  0.4301  1.1267
  1.1267  0.3884  0.8975  0.8975  0.8158  0.8158  0.5111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -440.75237589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.92744240
  PAW double counting   =      3875.14618596    -3779.60513293
  entropy T*S    EENTRO =         0.02137742
  eigenvalues    EBANDS =      -247.33076184
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75922892 eV

  energy without entropy =      -23.78060634  energy(sigma->0) =      -23.76635472


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0031: real time      0.0124
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2440: real time      0.2442
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.2612: real time      0.2706

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.4541964E-04  (-0.1400798E-04)
 number of electron      47.9999993 magnetization 
 augmentation part       -5.1846172 magnetization 

 Broyden mixing:
  rms(total) = 0.11021E-01    rms(broyden)= 0.11021E-01
  rms(prec ) = 0.16035E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6332
  5.6190  5.6190  2.8319  1.4699  1.4699  2.0452  2.0452  0.4301  0.4301  1.1505
  1.1505  0.3884  0.8927  0.8927  0.8751  0.8751  0.7017  0.5111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -440.61385284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        23.98295691
  PAW double counting   =      3844.37878073    -3749.25723014
  entropy T*S    EENTRO =         0.02122940
  eigenvalues    EBANDS =      -247.10510352
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75918350 eV

  energy without entropy =      -23.78041289  energy(sigma->0) =      -23.76625996


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0029: real time      0.0142
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.1697: real time      0.1697
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.1758: real time      0.1871

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.9482183E-05  (-0.1726607E-05)
 number of electron      47.9999993 magnetization 
 augmentation part       -5.1846172 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.00783989
  Ewald energy   TEWEN  =     -4027.40974528
  -Hartree energ DENC   =      -440.54581861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.00498779
  PAW double counting   =      3835.16840113    -3740.21833944
  entropy T*S    EENTRO =         0.02121374
  eigenvalues    EBANDS =      -247.02365460
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75917402 eV

  energy without entropy =      -23.78038776  energy(sigma->0) =      -23.76624526


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513
  (the norm of the test charge is              1.0000)
       1 -74.3964       2 -74.3964       3 -74.3964       4 -74.3964
 
 
 
 E-fermi :   9.5130     XC(G=0): -11.3203     alpha+bet :-19.1437

 Fermi energy:         9.5130009460

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2943      2.00000
      2     -24.5784      2.00000
      3     -24.5784      2.00000
      4     -24.5784      2.00000
      5      -9.1142      2.00000
      6      -9.1142      2.00000
      7      -9.1142      2.00000
      8      -7.4728      2.00000
      9      -7.4728      2.00000
     10      -7.4728      2.00000
     11      -7.4728      2.00000
     12      -7.4728      2.00000
     13      -7.4728      2.00000
     14      -6.4324      2.00000
     15      -6.4324      2.00000
     16      -6.4324      2.00000
     17       6.5989      2.00000
     18       6.5989      2.00000
     19       6.5989      2.00000
     20       6.6201      2.00000
     21       7.2541      2.00000
     22       7.2541      2.00000
     23       7.2541      2.00000
     24       9.2800      2.06973
     25       9.8687     -0.03052
     26       9.8687     -0.03052
     27       9.8687     -0.03052
     28       9.9783     -0.00485
     29       9.9783     -0.00485
     30       9.9783     -0.00485
     31      10.0826     -0.00043
     32      10.0826     -0.00043

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2496      2.00000
      2     -24.6299      2.00000
      3     -24.5775      2.00000
      4     -24.5775      2.00000
      5      -9.0217      2.00000
      6      -9.0217      2.00000
      7      -8.9650      2.00000
      8      -7.6057      2.00000
      9      -7.6057      2.00000
     10      -7.5001      2.00000
     11      -7.5001      2.00000
     12      -7.4096      2.00000
     13      -7.4096      2.00000
     14      -6.6592      2.00000
     15      -6.5096      2.00000
     16      -6.5096      2.00000
     17       6.8447      2.00000
     18       6.9186      2.00000
     19       6.9186      2.00000
     20       7.0402      2.00000
     21       7.3742      2.00000
     22       7.6149      2.00000
     23       7.6149      2.00000
     24       9.1481      2.02703
     25       9.8034     -0.05944
     26       9.8972     -0.02046
     27       9.8972     -0.02046
     28       9.9659     -0.00621
     29       9.9659     -0.00621
     30      10.0090     -0.00253
     31      10.0348     -0.00140
     32      10.0348     -0.00140

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1251      2.00000
      2     -24.7678      2.00000
      3     -24.5759      2.00000
      4     -24.5759      2.00000
      5      -8.7588      2.00000
      6      -8.7588      2.00000
      7      -8.5424      2.00000
      8      -7.9475      2.00000
      9      -7.9475      2.00000
     10      -7.5538      2.00000
     11      -7.5538      2.00000
     12      -7.2327      2.00000
     13      -7.2327      2.00000
     14      -7.2293      2.00000
     15      -6.7143      2.00000
     16      -6.7143      2.00000
     17       7.5046      2.00000
     18       7.7158      2.00000
     19       7.7158      2.00000
     20       7.7174      2.00000
     21       8.0089      2.00000
     22       8.5638      2.00000
     23       8.5638      2.00000
     24       8.7603      2.00000
     25       9.6447      0.11095
     26       9.8670     -0.03121
     27       9.8670     -0.03121
     28       9.8780     -0.02696
     29       9.8780     -0.02696
     30       9.9742     -0.00527
     31       9.9742     -0.00527
     32      10.1483     -0.00007

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9497      2.00000
      2     -24.9497      2.00000
      3     -24.5751      2.00000
      4     -24.5751      2.00000
      5      -8.3724      2.00000
      6      -8.3724      2.00000
      7      -8.3724      2.00000
      8      -8.3724      2.00000
      9      -7.9210      2.00000
     10      -7.9210      2.00000
     11      -7.5803      2.00000
     12      -7.5803      2.00000
     13      -6.9804      2.00000
     14      -6.9804      2.00000
     15      -6.9804      2.00000
     16      -6.9804      2.00000
     17       8.2226      2.00000
     18       8.2226      2.00000
     19       8.2393      2.00000
     20       8.2393      2.00000
     21       8.2877      2.00000
     22       8.2877      2.00000
     23       9.5189      0.94989
     24       9.5189      0.94989
     25       9.5189      0.94989
     26       9.5189      0.94989
     27       9.6791      0.00518
     28       9.6791      0.00518
     29       9.9047     -0.01824
     30       9.9047     -0.01824
     31      10.0632     -0.00070
     32      10.0632     -0.00070

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.2072      2.00000
      2     -24.6255      2.00000
      3     -24.6255      2.00000
      4     -24.5802      2.00000
      5      -8.9305      2.00000
      6      -8.9073      2.00000
      7      -8.9073      2.00000
      8      -7.8520      2.00000
      9      -7.5395      2.00000
     10      -7.5395      2.00000
     11      -7.4155      2.00000
     12      -7.4155      2.00000
     13      -7.3711      2.00000
     14      -6.9666      2.00000
     15      -6.5916      2.00000
     16      -6.4617      2.00000
     17       7.0420      2.00000
     18       7.1595      2.00000
     19       7.1595      2.00000
     20       7.3922      2.00000
     21       7.7206      2.00000
     22       7.7206      2.00000
     23       8.1061      2.00000
     24       9.0780      2.00873
     25       9.7776     -0.06832
     26       9.8873     -0.02367
     27       9.9271     -0.01265
     28       9.9627     -0.00662
     29       9.9886     -0.00392
     30       9.9886     -0.00392
     31      10.0050     -0.00276
     32      10.0052     -0.00275

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.0898      2.00000
      2     -24.7542      2.00000
      3     -24.6142      2.00000
      4     -24.5879      2.00000
      5      -8.7433      2.00000
      6      -8.6715      2.00000
      7      -8.5791      2.00000
      8      -8.1848      2.00000
      9      -7.8743      2.00000
     10      -7.5051      2.00000
     11      -7.4127      2.00000
     12      -7.3542      2.00000
     13      -7.3356      2.00000
     14      -7.1857      2.00000
     15      -6.8084      2.00000
     16      -6.5989      2.00000
     17       7.6081      2.00000
     18       7.8058      2.00000
     19       7.9314      2.00000
     20       8.0171      2.00000
     21       8.2399      2.00000
     22       8.6247      2.00000
     23       8.8334      2.00002
     24       9.0980      2.01244
     25       9.5998      0.33668
     26       9.7495     -0.07034
     27       9.8915     -0.02228
     28       9.8983     -0.02013
     29       9.9102     -0.01674
     30       9.9453     -0.00917
     31       9.9610     -0.00683
     32      10.0060     -0.00270

 k-point     7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -24.9247      2.00000
      2     -24.9247      2.00000
      3     -24.6002      2.00000
      4     -24.6002      2.00000
      5      -8.4945      2.00000
      6      -8.4945      2.00000
      7      -8.2915      2.00000
      8      -8.2915      2.00000
      9      -8.0838      2.00000
     10      -8.0838      2.00000
     11      -7.3762      2.00000
     12      -7.3762      2.00000
     13      -7.0891      2.00000
     14      -7.0891      2.00000
     15      -6.8793      2.00000
     16      -6.8793      2.00000
     17       8.3034      2.00000
     18       8.3034      2.00000
     19       8.4329      2.00000
     20       8.4329      2.00000
     21       8.5169      2.00000
     22       8.5169      2.00000
     23       9.5320      0.84035
     24       9.5320      0.84035
     25       9.5771      0.48704
     26       9.5771      0.48704
     27       9.6663      0.03805
     28       9.6663      0.03805
     29       9.7808     -0.06750
     30       9.7808     -0.06750
     31      10.0794     -0.00046
     32      10.0812     -0.00044

 k-point     8 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.9921      2.00000
      2     -24.7175      2.00000
      3     -24.7175      2.00000
      4     -24.6215      2.00000
      5      -8.6363      2.00000
      6      -8.6363      2.00000
      7      -8.4663      2.00000
      8      -8.4243      2.00000
      9      -7.9656      2.00000
     10      -7.6685      2.00000
     11      -7.6685      2.00000
     12      -7.1108      2.00000
     13      -7.0902      2.00000
     14      -7.0902      2.00000
     15      -7.0553      2.00000
     16      -6.5758      2.00000
     17       7.8136      2.00000
     18       8.4977      2.00000
     19       8.4977      2.00000
     20       8.7770      2.00000
     21       8.7770      2.00000
     22       8.7824      2.00000
     23       8.9464      2.00046
     24       9.4776      1.29474
     25       9.5593      0.61948
     26       9.5593      0.61948
     27       9.7400     -0.06813
     28       9.9161     -0.01520
     29       9.9343     -0.01116
     30       9.9551     -0.00765
     31      10.0127     -0.00233
     32      10.0127     -0.00233

 k-point     9 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.8562      2.00000
      2     -24.8562      2.00000
      3     -24.6687      2.00000
      4     -24.6687      2.00000
      5      -8.6190      2.00000
      6      -8.6190      2.00000
      7      -8.3725      2.00000
      8      -8.3725      2.00000
      9      -8.0629      2.00000
     10      -8.0629      2.00000
     11      -7.3721      2.00000
     12      -7.3721      2.00000
     13      -7.0378      2.00000
     14      -7.0378      2.00000
     15      -6.7634      2.00000
     16      -6.7634      2.00000
     17       8.4140      2.00000
     18       8.4140      2.00000
     19       8.9266      2.00027
     20       8.9266      2.00027
     21       9.1253      2.01939
     22       9.1253      2.01939
     23       9.2671      2.07091
     24       9.2671      2.07091
     25       9.5355      0.81078
     26       9.5355      0.81078
     27       9.6550      0.07342
     28       9.6550      0.07342
     29       9.9892     -0.00388
     30       9.9892     -0.00387
     31       9.9973     -0.00326
     32       9.9974     -0.00326

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.7625      2.00000
      2     -24.7625      2.00000
      3     -24.7625      2.00000
      4     -24.7625      2.00000
      5      -8.5795      2.00000
      6      -8.5795      2.00000
      7      -8.5795      2.00000
      8      -8.5795      2.00000
      9      -7.7309      2.00000
     10      -7.7309      2.00000
     11      -7.7309      2.00000
     12      -7.7309      2.00000
     13      -6.8064      2.00000
     14      -6.8064      2.00000
     15      -6.8064      2.00000
     16      -6.8064      2.00000
     17       8.7257      2.00000
     18       8.7257      2.00000
     19       8.7257      2.00000
     20       8.7257      2.00000
     21       9.3709      1.92707
     22       9.3709      1.92707
     23       9.3709      1.92707
     24       9.3709      1.92707
     25       9.6272      0.18695
     26       9.6272      0.18695
     27       9.6272      0.18695
     28       9.6272      0.18695
     29       9.9413     -0.00986
     30       9.9413     -0.00986
     31       9.9413     -0.00986
     32       9.9413     -0.00986

 k-point    11 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1     -25.1674      2.00000
      2     -24.6246      2.00000
      3     -24.6246      2.00000
      4     -24.6246      2.00000
      5      -8.8690      2.00000
      6      -8.8690      2.00000
      7      -8.8690      2.00000
      8      -7.7157      2.00000
      9      -7.7157      2.00000
     10      -7.7157      2.00000
     11      -7.3148      2.00000
     12      -7.3148      2.00000
     13      -7.3148      2.00000
     14      -7.2670      2.00000
     15      -6.5278      2.00000
     16      -6.5278      2.00000
     17       7.2560      2.00000
     18       7.2560      2.00000
     19       7.2560      2.00000
     20       7.5972      2.00000
     21       8.2085      2.00000
     22       8.2085      2.00000
     23       8.2085      2.00000
     24       9.1266      2.01980
     25       9.7627     -0.07075
     26       9.9154     -0.01537
     27       9.9154     -0.01537
     28       9.9633     -0.00654
     29       9.9633     -0.00654
     30       9.9633     -0.00654
     31       9.9843     -0.00429
     32       9.9843     -0.00429

 k-point    12 :       0.3333    0.1667    0.1667
  band No.  band energies     occupation 
      1     -25.0571      2.00000
      2     -24.7438      2.00000
      3     -24.6225      2.00000
      4     -24.6225      2.00000
      5      -8.7821      2.00000
      6      -8.7821      2.00000
      7      -8.6603      2.00000
      8      -7.9258      2.00000
      9      -7.9258      2.00000
     10      -7.7868      2.00000
     11      -7.3722      2.00000
     12      -7.2662      2.00000
     13      -7.2662      2.00000
     14      -7.1580      2.00000
     15      -6.7043      2.00000
     16      -6.6381      2.00000
     17       7.7829      2.00000
     18       7.7959      2.00000
     19       7.7959      2.00000
     20       8.0602      2.00000
     21       8.5207      2.00000
     22       9.0970      2.01223
     23       9.0970      2.01223
     24       9.2103      2.05410
     25       9.5931      0.37867
     26       9.7360     -0.06661
     27       9.7360     -0.06661
     28       9.8051     -0.05873
     29       9.9486     -0.00862
     30       9.9486     -0.00862
     31       9.9897     -0.00384
     32       9.9918     -0.00367

 k-point    13 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -24.9027      2.00000
      2     -24.9027      2.00000
      3     -24.6214      2.00000
      4     -24.6214      2.00000
      5      -8.7309      2.00000
      6      -8.7309      2.00000
      7      -8.2865      2.00000
      8      -8.2865      2.00000
      9      -8.0177      2.00000
     10      -8.0177      2.00000
     11      -7.2632      2.00000
     12      -7.2632      2.00000
     13      -6.9619      2.00000
     14      -6.9619      2.00000
     15      -6.9360      2.00000
     16      -6.9360      2.00000
     17       8.2027      2.00000
     18       8.2027      2.00000
     19       8.3947      2.00000
     20       8.3947      2.00000
     21       9.0287      2.00326
     22       9.0287      2.00326
     23       9.1902      2.04482
     24       9.1902      2.04482
     25       9.5633      0.58852
     26       9.5633      0.58852
     27       9.7735     -0.06925
     28       9.7735     -0.06925
     29       9.8425     -0.04179
     30       9.8425     -0.04179
     31      10.0598     -0.00076
     32      10.0598     -0.00076

 k-point    14 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1     -24.9671      2.00000
      2     -24.7161      2.00000
      3     -24.7161      2.00000
      4     -24.6460      2.00000
      5      -8.8686      2.00000
      6      -8.8114      2.00000
      7      -8.8114      2.00000
      8      -8.2515      2.00000
      9      -7.8775      2.00000
     10      -7.5013      2.00000
     11      -7.5013      2.00000
     12      -7.0755      2.00000
     13      -7.0629      2.00000
     14      -7.0629      2.00000
     15      -6.8643      2.00000
     16      -6.6121      2.00000
     17       7.9563      2.00000
     18       8.0529      2.00000
     19       8.2190      2.00000
     20       8.2190      2.00000
     21       9.0388      2.00404
     22       9.0388      2.00404
     23       9.4701      1.35388
     24       9.4877      1.21229
     25       9.6184      0.23112
     26       9.6184      0.23112
     27       9.6622      0.05032
     28       9.7544     -0.07082
     29       9.9421     -0.00972
     30       9.9589     -0.00712
     31       9.9862     -0.00412
     32       9.9862     -0.00412

 k-point    15 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1     -24.8425      2.00000
      2     -24.8425      2.00000
      3     -24.6801      2.00000
      4     -24.6801      2.00000
      5      -8.8976      2.00000
      6      -8.8976      2.00000
      7      -8.6268      2.00000
      8      -8.6268      2.00000
      9      -7.7017      2.00000
     10      -7.7017      2.00000
     11      -7.1398      2.00000
     12      -7.1398      2.00000
     13      -7.0079      2.00000
     14      -7.0079      2.00000
     15      -6.7858      2.00000
     16      -6.7858      2.00000
     17       8.2749      2.00000
     18       8.2749      2.00000
     19       8.5250      2.00000
     20       8.5250      2.00000
     21       8.9634      2.00071
     22       8.9634      2.00071
     23       9.2073      2.05272
     24       9.2073      2.05272
     25       9.6665      0.03751
     26       9.6665      0.03751
     27       9.8174     -0.05330
     28       9.8174     -0.05330
     29       9.9455     -0.00913
     30       9.9455     -0.00913
     31       9.9902     -0.00379
     32       9.9902     -0.00379

 k-point    16 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1     -24.7609      2.00000
      2     -24.7609      2.00000
      3     -24.7609      2.00000
      4     -24.7609      2.00000
      5      -8.8605      2.00000
      6      -8.8605      2.00000
      7      -8.8605      2.00000
      8      -8.8605      2.00000
      9      -7.4057      2.00000
     10      -7.4057      2.00000
     11      -7.4057      2.00000
     12      -7.4057      2.00000
     13      -6.8045      2.00000
     14      -6.8045      2.00000
     15      -6.8045      2.00000
     16      -6.8045      2.00000
     17       8.4545      2.00000
     18       8.4545      2.00000
     19       8.4545      2.00000
     20       8.4545      2.00000
     21       9.0291      2.00329
     22       9.0291      2.00329
     23       9.0291      2.00329
     24       9.0291      2.00329
     25       9.8447     -0.04078
     26       9.8447     -0.04078
     27       9.8447     -0.04078
     28       9.8447     -0.04078
     29       9.9335     -0.01133
     30       9.9335     -0.01133
     31       9.9335     -0.01133
     32       9.9335     -0.01133

 k-point    17 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -24.8989      2.00000
      2     -24.7135      2.00000
      3     -24.7135      2.00000
      4     -24.7135      2.00000
      5      -9.0629      2.00000
      6      -9.0629      2.00000
      7      -9.0629      2.00000
      8      -8.6941      2.00000
      9      -7.2963      2.00000
     10      -7.2963      2.00000
     11      -7.2963      2.00000
     12      -6.9786      2.00000
     13      -6.9786      2.00000
     14      -6.9786      2.00000
     15      -6.7109      2.00000
     16      -6.7109      2.00000
     17       7.6482      2.00000
     18       8.0929      2.00000
     19       8.0929      2.00000
     20       8.0929      2.00000
     21       9.0480      2.00488
     22       9.0480      2.00488
     23       9.0480      2.00488
     24       9.4953      1.14925
     25       9.7975     -0.06183
     26       9.7975     -0.06183
     27       9.7975     -0.06183
     28       9.9546     -0.00771
     29       9.9546     -0.00771
     30       9.9546     -0.00771
     31       9.9626     -0.00662
     32       9.9626     -0.00662

 k-point    18 :       0.5000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -24.8060      2.00000
      2     -24.8060      2.00000
      3     -24.7121      2.00000
      4     -24.7121      2.00000
      5      -9.1643      2.00000
      6      -9.1643      2.00000
      7      -8.9969      2.00000
      8      -8.9969      2.00000
      9      -7.2366      2.00000
     10      -7.2366      2.00000
     11      -6.9183      2.00000
     12      -6.9183      2.00000
     13      -6.8612      2.00000
     14      -6.8612      2.00000
     15      -6.8453      2.00000
     16      -6.8453      2.00000
     17       7.7574      2.00000
     18       7.7574      2.00000
     19       8.1256      2.00000
     20       8.1256      2.00000
     21       8.9489      2.00049
     22       8.9489      2.00049
     23       9.2926      2.06548
     24       9.2926      2.06548
     25       9.8719     -0.02928
     26       9.8719     -0.02928
     27       9.8803     -0.02612
     28       9.8803     -0.02612
     29       9.9358     -0.01088
     30       9.9358     -0.01088
     31       9.9616     -0.00676
     32       9.9616     -0.00676

 k-point    19 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
      1     -24.7579      2.00000
      2     -24.7579      2.00000
      3     -24.7579      2.00000
      4     -24.7579      2.00000
      5      -9.2015      2.00000
      6      -9.2015      2.00000
      7      -9.2015      2.00000
      8      -9.2015      2.00000
      9      -6.9743      2.00000
     10      -6.9743      2.00000
     11      -6.9743      2.00000
     12      -6.9743      2.00000
     13      -6.8008      2.00000
     14      -6.8008      2.00000
     15      -6.8008      2.00000
     16      -6.8008      2.00000
     17       7.7077      2.00000
     18       7.7077      2.00000
     19       7.7077      2.00000
     20       7.7077      2.00000
     21       9.2314      2.06294
     22       9.2314      2.06294
     23       9.2314      2.06294
     24       9.2314      2.06294
     25       9.9177     -0.01481
     26       9.9177     -0.01481
     27       9.9177     -0.01481
     28       9.9177     -0.01481
     29       9.9272     -0.01262
     30       9.9272     -0.01262
     31       9.9272     -0.01262
     32       9.9272     -0.01262

 k-point    20 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.7564      2.00000
      2     -24.7564      2.00000
      3     -24.7564      2.00000
      4     -24.7564      2.00000
      5      -9.3306      2.00000
      6      -9.3306      2.00000
      7      -9.3306      2.00000
      8      -9.3306      2.00000
      9      -6.7989      2.00000
     10      -6.7989      2.00000
     11      -6.7989      2.00000
     12      -6.7989      2.00000
     13      -6.7989      2.00000
     14      -6.7989      2.00000
     15      -6.7989      2.00000
     16      -6.7989      2.00000
     17       7.4064      2.00000
     18       7.4064      2.00000
     19       7.4064      2.00000
     20       7.4064      2.00000
     21       9.3646      1.94725
     22       9.3646      1.94725
     23       9.3646      1.94725
     24       9.3646      1.94725
     25       9.9259     -0.01291
     26       9.9259     -0.01291
     27       9.9259     -0.01291
     28       9.9259     -0.01291
     29       9.9259     -0.01291
     30       9.9259     -0.01291
     31       9.9259     -0.01291
     32       9.9259     -0.01291


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


 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
 22.759 -16.700   0.000   0.000  -0.000  -0.000  -0.000  -0.000
-16.700   8.249  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  11.434  -0.000   0.000  -5.783  -0.000  -0.000
  0.000  -0.000  -0.000  11.434  -0.000  -0.000  -5.783   0.000
 -0.000   0.000   0.000  -0.000  11.434  -0.000   0.000  -5.783
 -0.000   0.000  -5.783  -0.000  -0.000  14.274   0.000  -0.000
 -0.000   0.000  -0.000  -5.783   0.000   0.000  14.274   0.000
 -0.000   0.000  -0.000   0.000  -5.783  -0.000   0.000  14.274
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000
  0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000
  0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001
 -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000
  0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000
  0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.960  -0.095  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.095   1.188  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.967  -0.000  -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   1.967  -0.000  -0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   1.967   0.000   0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000   0.000   0.004  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.002   0.000  -0.000   0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.660  -0.000  -0.000   0.000   0.000   0.079   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.660  -0.000   0.000   0.000   0.000   0.079  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.571   0.000  -0.000   0.000  -0.000   0.070
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.660   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.571  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.079   0.000   0.000   0.000  -0.000   0.010   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.079  -0.000   0.000   0.000   0.000   0.010  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.070  -0.000  -0.000  -0.000  -0.000   0.009
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.079  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.070   0.000  -0.000   0.000
  0.000   0.000  -0.051   0.000   0.000   0.005   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.040   0.000  -0.000   0.004  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.065   0.000  -0.000  -0.007   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.040   0.000  -0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.051  -0.000  -0.000  -0.005   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.057   0.000   0.000  -0.007   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.044   0.000   0.000  -0.005  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.072  -0.000   0.000   0.009  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.044  -0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.057  -0.000   0.000   0.007  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000


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


    CHARGE:  cpu time      0.0110: real time      0.0110
    FORLOC:  cpu time      0.0001: real time      0.0001
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.0680: real time      0.0680
    FORCOR:  cpu time      0.0023: real time      0.0024
    FORHAR:  cpu time      0.0005: real time      0.0005
    MIXING:  cpu time      0.0005: real time      0.0005
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   320.00784   320.00784   320.00784
  Ewald   -1342.47051 -1342.47051 -1342.47051     0.00000     0.00000     0.00000
  Hartree   146.80095   146.80095   146.80095    -0.00000    -0.00000    -0.00000
  E(xc)    -218.01931  -218.01931  -218.01931     0.00000    -0.00000    -0.00000
  Local      75.96580    75.96580    75.96580     0.00000    -0.00000    -0.00000
  n-local   251.47429   253.89777   261.43530     1.68796     1.98766     1.14442
  augment   -88.17647   -88.17647   -88.17647     0.00000     0.00000     0.00000
  Kinetic   856.22416   851.96160   842.37366    -0.83951    -3.30797    -1.02277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10278    -0.10278    -0.10278     0.00000     0.00000    -0.00000
  in kB      -1.56480    -1.56480    -1.56480     0.00000     0.00000    -0.00000
  external pressure =       -1.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      105.23
      direct lattice vectors                 reciprocal lattice vectors
     4.721163320 -0.000000000  0.000000000     0.211812202 -0.000000000  0.000000000
     0.000000000  4.721163320  0.000000000     0.000000000  0.211812202  0.000000000
    -0.000000000 -0.000000000  4.721163320    -0.000000000 -0.000000000  0.211812202

  length of vectors
     4.721163320  4.721163320  4.721163320     0.211812202  0.211812202  0.211812202


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.905E-14 -.259E-14 0.326E-14   0.510E-14 -.835E-15 -.914E-14   0.365E-22 0.167E-22 0.675E-22   -.993E-13 0.483E-14 0.214E-14
   0.805E-14 0.500E-13 0.483E-13   0.470E-14 0.770E-14 0.439E-14   -.162E-22 -.219E-22 -.103E-22   -.760E-13 0.119E-13 -.283E-13
   0.480E-13 -.494E-15 0.357E-11   -.433E-14 -.612E-14 0.434E-14   -.429E-22 -.163E-22 -.568E-23   0.195E-13 -.938E-14 -.339E-13
   0.486E-13 0.159E-11 0.118E-11   -.472E-14 0.242E-14 0.216E-14   0.708E-22 -.950E-23 -.755E-22   0.126E-13 0.546E-14 0.779E-14
 -----------------------------------------------------------------------------------------------
   0.114E-12 0.164E-11 0.481E-11   0.755E-15 0.316E-14 0.174E-14   0.482E-22 -.311E-22 -.240E-22   -.143E-12 0.128E-13 -.523E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000      0.00000         0.000000      0.000000     -0.000000
     -0.00000      2.36058      2.36058        -0.000000     -0.000000     -0.000000
      2.36058     -0.00000      2.36058        -0.000000     -0.000000      0.000000
      2.36058      2.36058      0.00000         0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -23.75917402 eV

  energy  without entropy=      -23.78038776  energy(sigma->0) =      -23.76624526
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.3779636E-01-0.378E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.6862166E+02-0.686E+02


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


    POTLOK:  cpu time      0.0054: real time      0.0054


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


 stress matrix after NEB project (eV)
     -0.10278     -0.00000     -0.00000
      0.00000     -0.10278     -0.00000
      0.00000      0.00000     -0.10278
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.178015    0.102777


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


    WAVPRE:  cpu time      0.0011: real time      0.0139
    FEWALD:  cpu time      0.0001: real time      0.0001
    GENKIN:  cpu time      0.0018: real time      0.0018
    ORTHCH:  cpu time      0.0122: real time      0.0122
     LOOP+:  cpu time      6.0238: real time      6.2909


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


    POTLOK:  cpu time      0.0026: real time      0.0028
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.2343: real time      0.2343
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2506: real time      0.2509

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1868380E-01  (-0.3052921E-01)
 number of electron      47.9999998 magnetization 
 augmentation part       -5.3942832 magnetization 

 Broyden mixing:
  rms(total) = 0.12765E+00    rms(broyden)= 0.12764E+00
  rms(prec ) = 0.24177E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.30431220
  Ewald energy   TEWEN  =     -4032.84126816
  -Hartree energ DENC   =      -441.11601080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.13651337
  PAW double counting   =      3833.61519493    -3738.70790019
  entropy T*S    EENTRO =         0.01094709
  eigenvalues    EBANDS =      -242.41559709
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.77786730 eV

  energy without entropy =      -23.78881439  energy(sigma->0) =      -23.78151633


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




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0039: real time      0.0126
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2714: real time      0.2714
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2890: real time      0.2977

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.6323535E-02  (-0.6644079E-01)
 number of electron      47.9999994 magnetization 
 augmentation part       -4.9194922 magnetization 

 Broyden mixing:
  rms(total) = 0.14656E+00    rms(broyden)= 0.14656E+00
  rms(prec ) = 0.26714E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4645
  0.4645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.30431220
  Ewald energy   TEWEN  =     -4032.84126816
  -Hartree energ DENC   =      -436.80986928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.07089204
  PAW double counting   =      3831.63230093    -3736.21767177
  entropy T*S    EENTRO =         0.03708989
  eigenvalues    EBANDS =      -247.19591804
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.78419084 eV

  energy without entropy =      -23.82128072  energy(sigma->0) =      -23.79655413


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




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0031: real time      0.0123
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2573: real time      0.2592
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0102: real time      0.0102
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2737: real time      0.2848

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2492930E-01  (-0.2209720E-01)
 number of electron      47.9999997 magnetization 
 augmentation part       -5.1850184 magnetization 

 Broyden mixing:
  rms(total) = 0.11814E-01    rms(broyden)= 0.11798E-01
  rms(prec ) = 0.20475E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8638
  1.2830  0.4445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.30431220
  Ewald energy   TEWEN  =     -4032.84126816
  -Hartree energ DENC   =      -439.01584074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.10098134
  PAW double counting   =      3834.39602579    -3739.41506389
  entropy T*S    EENTRO =         0.02032125
  eigenvalues    EBANDS =      -244.54467069
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75926154 eV

  energy without entropy =      -23.77958279  energy(sigma->0) =      -23.76603529


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




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


    POTLOK:  cpu time      0.0026: real time      0.0125
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2806: real time      0.2806
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2966: real time      0.3065

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.8271163E-06  (-0.3208302E-03)
 number of electron      47.9999997 magnetization 
 augmentation part       -5.1874148 magnetization 

 Broyden mixing:
  rms(total) = 0.12001E-01    rms(broyden)= 0.12000E-01
  rms(prec ) = 0.21129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1096
  0.4641  0.9267  1.9380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.30431220
  Ewald energy   TEWEN  =     -4032.84126816
  -Hartree energ DENC   =      -438.85199249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.09982628
  PAW double counting   =      3834.78146458    -3739.90011008
  entropy T*S    EENTRO =         0.02021466
  eigenvalues    EBANDS =      -244.60765071
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75926237 eV

  energy without entropy =      -23.77947703  energy(sigma->0) =      -23.76600059


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0029: real time      0.0127
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2732: real time      0.2731
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2897: real time      0.2995

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.1686438E-03  (-0.1127485E-03)
 number of electron      47.9999996 magnetization 
 augmentation part       -5.1768515 magnetization 

 Broyden mixing:
  rms(total) = 0.20163E-02    rms(broyden)= 0.20161E-02
  rms(prec ) = 0.23682E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9899
  1.8468  1.0292  0.4618  0.6218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.30431220
  Ewald energy   TEWEN  =     -4032.84126816
  -Hartree energ DENC   =      -438.55953272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.09519127
  PAW double counting   =      3836.01292982    -3741.20528702
  entropy T*S    EENTRO =         0.02096248
  eigenvalues    EBANDS =      -244.82234295
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75909372 eV

  energy without entropy =      -23.78005620  energy(sigma->0) =      -23.76608121


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0029: real time      0.0121
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2333: real time      0.2333
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2500: real time      0.2592

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.1034987E-04  (-0.7735064E-05)
 number of electron      47.9999996 magnetization 
 augmentation part       -5.1804574 magnetization 

 Broyden mixing:
  rms(total) = 0.18762E-02    rms(broyden)= 0.18762E-02
  rms(prec ) = 0.23447E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6217
  3.1689  1.8512  1.8512  0.4637  0.7734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.30431220
  Ewald energy   TEWEN  =     -4032.84126816
  -Hartree energ DENC   =      -438.56772266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.09433888
  PAW double counting   =      3836.67241263    -3741.86032081
  entropy T*S    EENTRO =         0.02090620
  eigenvalues    EBANDS =      -244.81770371
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75910407 eV

  energy without entropy =      -23.78001027  energy(sigma->0) =      -23.76607280


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0031: real time      0.0124
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2083: real time      0.2083
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2250: real time      0.2343

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1434116E-04  (-0.6097802E-05)
 number of electron      47.9999996 magnetization 
 augmentation part       -5.1781305 magnetization 

 Broyden mixing:
  rms(total) = 0.14086E-02    rms(broyden)= 0.14085E-02
  rms(prec ) = 0.28444E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5509
  3.7140  2.0494  1.4630  0.4641  0.9479  0.6669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.30431220
  Ewald energy   TEWEN  =     -4032.84126816
  -Hartree energ DENC   =      -438.53470065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.08902397
  PAW double counting   =      3839.18611162    -3744.34378283
  entropy T*S    EENTRO =         0.02105862
  eigenvalues    EBANDS =      -244.87581455
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75911841 eV

  energy without entropy =      -23.78017704  energy(sigma->0) =      -23.76613795


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0030: real time      0.0134
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.1492: real time      0.1494
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.1551: real time      0.1656

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1241451E-06  (-0.1256428E-05)
 number of electron      47.9999996 magnetization 
 augmentation part       -5.1781305 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.30431220
  Ewald energy   TEWEN  =     -4032.84126816
  -Hartree energ DENC   =      -438.56225803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.08442825
  PAW double counting   =      3841.83702417    -3746.96078945
  entropy T*S    EENTRO =         0.02094169
  eigenvalues    EBANDS =      -244.87745057
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75911854 eV

  energy without entropy =      -23.78006023  energy(sigma->0) =      -23.76609910


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513
  (the norm of the test charge is              1.0000)
       1 -74.3467       2 -74.3467       3 -74.3467       4 -74.3467
 
 
 
 E-fermi :   9.5587     XC(G=0): -11.3404     alpha+bet :-19.2212

 Fermi energy:         9.5586771278

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2535      2.00000
      2     -24.5273      2.00000
      3     -24.5273      2.00000
      4     -24.5273      2.00000
      5      -9.0818      2.00000
      6      -9.0818      2.00000
      7      -9.0818      2.00000
      8      -7.4243      2.00000
      9      -7.4243      2.00000
     10      -7.4243      2.00000
     11      -7.4243      2.00000
     12      -7.4243      2.00000
     13      -7.4243      2.00000
     14      -6.3730      2.00000
     15      -6.3730      2.00000
     16      -6.3730      2.00000
     17       6.6284      2.00000
     18       6.6284      2.00000
     19       6.6284      2.00000
     20       6.6769      2.00000
     21       7.2838      2.00000
     22       7.2838      2.00000
     23       7.2838      2.00000
     24       9.3210      2.07048
     25       9.9150     -0.03029
     26       9.9150     -0.03029
     27       9.9150     -0.03029
     28      10.0254     -0.00472
     29      10.0254     -0.00472
     30      10.0254     -0.00472
     31      10.1314     -0.00039
     32      10.1314     -0.00039

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2082      2.00000
      2     -24.5797      2.00000
      3     -24.5265      2.00000
      4     -24.5265      2.00000
      5      -8.9885      2.00000
      6      -8.9885      2.00000
      7      -8.9312      2.00000
      8      -7.5587      2.00000
      9      -7.5587      2.00000
     10      -7.4521      2.00000
     11      -7.4521      2.00000
     12      -7.3605      2.00000
     13      -7.3605      2.00000
     14      -6.6023      2.00000
     15      -6.4511      2.00000
     16      -6.4511      2.00000
     17       6.8755      2.00000
     18       6.9500      2.00000
     19       6.9500      2.00000
     20       7.0994      2.00000
     21       7.4043      2.00000
     22       7.6471      2.00000
     23       7.6471      2.00000
     24       9.1878      2.02486
     25       9.8490     -0.05950
     26       9.9437     -0.02021
     27       9.9437     -0.02021
     28      10.0129     -0.00605
     29      10.0129     -0.00605
     30      10.0563     -0.00244
     31      10.0833     -0.00131
     32      10.0833     -0.00131

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0820      2.00000
      2     -24.7196      2.00000
      3     -24.5248      2.00000
      4     -24.5248      2.00000
      5      -8.7234      2.00000
      6      -8.7234      2.00000
      7      -8.5044      2.00000
      8      -7.9042      2.00000
      9      -7.9042      2.00000
     10      -7.5067      2.00000
     11      -7.5067      2.00000
     12      -7.1819      2.00000
     13      -7.1819      2.00000
     14      -7.1783      2.00000
     15      -6.6581      2.00000
     16      -6.6581      2.00000
     17       7.5399      2.00000
     18       7.7487      2.00000
     19       7.7519      2.00000
     20       7.7519      2.00000
     21       8.0706      2.00000
     22       8.6023      2.00000
     23       8.6023      2.00000
     24       8.7967      2.00000
     25       9.6895      0.11427
     26       9.9140     -0.03069
     27       9.9140     -0.03069
     28       9.9244     -0.02670
     29       9.9244     -0.02670
     30      10.0213     -0.00512
     31      10.0213     -0.00512
     32      10.1977     -0.00006

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9041      2.00000
      2     -24.9041      2.00000
      3     -24.5240      2.00000
      4     -24.5240      2.00000
      5      -8.3334      2.00000
      6      -8.3334      2.00000
      7      -8.3334      2.00000
      8      -8.3334      2.00000
      9      -7.8768      2.00000
     10      -7.8768      2.00000
     11      -7.5337      2.00000
     12      -7.5337      2.00000
     13      -6.9270      2.00000
     14      -6.9270      2.00000
     15      -6.9270      2.00000
     16      -6.9270      2.00000
     17       8.2559      2.00000
     18       8.2559      2.00000
     19       8.2849      2.00000
     20       8.2849      2.00000
     21       8.3274      2.00000
     22       8.3274      2.00000
     23       9.5631      0.96289
     24       9.5631      0.96289
     25       9.5631      0.96289
     26       9.5631      0.96289
     27       9.7243      0.00629
     28       9.7243      0.00629
     29       9.9588     -0.01595
     30       9.9588     -0.01595
     31      10.1112     -0.00066
     32      10.1112     -0.00066

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.1653      2.00000
      2     -24.5752      2.00000
      3     -24.5752      2.00000
      4     -24.5291      2.00000
      5      -8.8965      2.00000
      6      -8.8729      2.00000
      7      -8.8729      2.00000
      8      -7.8079      2.00000
      9      -7.4920      2.00000
     10      -7.4920      2.00000
     11      -7.3666      2.00000
     12      -7.3666      2.00000
     13      -7.3216      2.00000
     14      -6.9130      2.00000
     15      -6.5341      2.00000
     16      -6.4026      2.00000
     17       7.0728      2.00000
     18       7.1921      2.00000
     19       7.1921      2.00000
     20       7.4527      2.00000
     21       7.7533      2.00000
     22       7.7533      2.00000
     23       8.1427      2.00000
     24       9.1172      2.00774
     25       9.8230     -0.06840
     26       9.9335     -0.02350
     27       9.9738     -0.01242
     28      10.0096     -0.00646
     29      10.0360     -0.00379
     30      10.0360     -0.00379
     31      10.0531     -0.00262
     32      10.0531     -0.00262

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.0462      2.00000
      2     -24.7058      2.00000
      3     -24.5637      2.00000
      4     -24.5370      2.00000
      5      -8.7077      2.00000
      6      -8.6353      2.00000
      7      -8.5414      2.00000
      8      -8.1442      2.00000
      9      -7.8304      2.00000
     10      -7.4570      2.00000
     11      -7.3641      2.00000
     12      -7.3048      2.00000
     13      -7.2859      2.00000
     14      -7.1344      2.00000
     15      -6.7533      2.00000
     16      -6.5413      2.00000
     17       7.6415      2.00000
     18       7.8424      2.00000
     19       7.9681      2.00000
     20       8.0508      2.00000
     21       8.3017      2.00000
     22       8.6635      2.00000
     23       8.8711      2.00001
     24       9.1413      2.01194
     25       9.6435      0.34896
     26       9.7959     -0.07043
     27       9.9380     -0.02200
     28       9.9460     -0.01953
     29       9.9585     -0.01603
     30       9.9923     -0.00895
     31      10.0079     -0.00667
     32      10.0534     -0.00260

 k-point     7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -24.8788      2.00000
      2     -24.8788      2.00000
      3     -24.5494      2.00000
      4     -24.5494      2.00000
      5      -8.4568      2.00000
      6      -8.4568      2.00000
      7      -8.2517      2.00000
      8      -8.2517      2.00000
      9      -8.0414      2.00000
     10      -8.0414      2.00000
     11      -7.3272      2.00000
     12      -7.3272      2.00000
     13      -7.0369      2.00000
     14      -7.0369      2.00000
     15      -6.8247      2.00000
     16      -6.8247      2.00000
     17       8.3412      2.00000
     18       8.3412      2.00000
     19       8.4683      2.00000
     20       8.4683      2.00000
     21       8.5634      2.00000
     22       8.5634      2.00000
     23       9.5764      0.85102
     24       9.5764      0.85102
     25       9.6230      0.48559
     26       9.6230      0.48559
     27       9.7158      0.02746
     28       9.7158      0.02746
     29       9.8266     -0.06744
     30       9.8266     -0.06744
     31      10.1273     -0.00044
     32      10.1284     -0.00042

 k-point     8 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.9471      2.00000
      2     -24.6686      2.00000
      3     -24.6686      2.00000
      4     -24.5710      2.00000
      5      -8.5995      2.00000
      6      -8.5995      2.00000
      7      -8.4285      2.00000
      8      -8.3859      2.00000
      9      -7.9221      2.00000
     10      -7.6226      2.00000
     11      -7.6226      2.00000
     12      -7.0586      2.00000
     13      -7.0379      2.00000
     14      -7.0379      2.00000
     15      -7.0030      2.00000
     16      -6.5178      2.00000
     17       7.8465      2.00000
     18       8.5362      2.00000
     19       8.5362      2.00000
     20       8.8165      2.00000
     21       8.8165      2.00000
     22       8.8418      2.00000
     23       8.9862      2.00039
     24       9.5203      1.31839
     25       9.6061      0.61057
     26       9.6061      0.61057
     27       9.7855     -0.06805
     28       9.9641     -0.01463
     29       9.9809     -0.01099
     30      10.0013     -0.00756
     31      10.0601     -0.00225
     32      10.0601     -0.00225

 k-point     9 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.8093      2.00000
      2     -24.8093      2.00000
      3     -24.6190      2.00000
      4     -24.6190      2.00000
      5      -8.5823      2.00000
      6      -8.5823      2.00000
      7      -8.3330      2.00000
      8      -8.3330      2.00000
      9      -8.0210      2.00000
     10      -8.0210      2.00000
     11      -7.3232      2.00000
     12      -7.3232      2.00000
     13      -6.9849      2.00000
     14      -6.9849      2.00000
     15      -6.7075      2.00000
     16      -6.7075      2.00000
     17       8.4499      2.00000
     18       8.4499      2.00000
     19       8.9668      2.00023
     20       8.9668      2.00023
     21       9.1664      2.01809
     22       9.1664      2.01809
     23       9.3185      2.07073
     24       9.3185      2.07073
     25       9.5806      0.81586
     26       9.5806      0.81586
     27       9.7019      0.06915
     28       9.7019      0.06915
     29      10.0366     -0.00374
     30      10.0366     -0.00374
     31      10.0448     -0.00314
     32      10.0449     -0.00314

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.7142      2.00000
      2     -24.7142      2.00000
      3     -24.7142      2.00000
      4     -24.7142      2.00000
      5      -8.5423      2.00000
      6      -8.5423      2.00000
      7      -8.5423      2.00000
      8      -8.5423      2.00000
      9      -7.6858      2.00000
     10      -7.6858      2.00000
     11      -7.6858      2.00000
     12      -7.6858      2.00000
     13      -6.7509      2.00000
     14      -6.7509      2.00000
     15      -6.7509      2.00000
     16      -6.7509      2.00000
     17       8.7634      2.00000
     18       8.7634      2.00000
     19       8.7634      2.00000
     20       8.7634      2.00000
     21       9.4153      1.93131
     22       9.4153      1.93131
     23       9.4153      1.93131
     24       9.4153      1.93131
     25       9.6758      0.17317
     26       9.6758      0.17317
     27       9.6758      0.17317
     28       9.6758      0.17317
     29       9.9876     -0.00975
     30       9.9876     -0.00975
     31       9.9876     -0.00975
     32       9.9876     -0.00975

 k-point    11 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1     -25.1249      2.00000
      2     -24.5742      2.00000
      3     -24.5742      2.00000
      4     -24.5742      2.00000
      5      -8.8344      2.00000
      6      -8.8344      2.00000
      7      -8.8344      2.00000
      8      -7.6702      2.00000
      9      -7.6702      2.00000
     10      -7.6702      2.00000
     11      -7.2647      2.00000
     12      -7.2647      2.00000
     13      -7.2647      2.00000
     14      -7.2167      2.00000
     15      -6.4695      2.00000
     16      -6.4695      2.00000
     17       7.2879      2.00000
     18       7.2879      2.00000
     19       7.2879      2.00000
     20       7.6556      2.00000
     21       8.2455      2.00000
     22       8.2455      2.00000
     23       8.2455      2.00000
     24       9.1685      2.01868
     25       9.8080     -0.07077
     26       9.9618     -0.01519
     27       9.9618     -0.01519
     28      10.0116     -0.00621
     29      10.0116     -0.00621
     30      10.0116     -0.00621
     31      10.0315     -0.00416
     32      10.0315     -0.00416

 k-point    12 :       0.3333    0.1667    0.1667
  band No.  band energies     occupation 
      1     -25.0130      2.00000
      2     -24.6953      2.00000
      3     -24.5721      2.00000
      4     -24.5721      2.00000
      5      -8.7469      2.00000
      6      -8.7469      2.00000
      7      -8.6236      2.00000
      8      -7.8825      2.00000
      9      -7.8825      2.00000
     10      -7.7417      2.00000
     11      -7.3231      2.00000
     12      -7.2158      2.00000
     13      -7.2158      2.00000
     14      -7.1063      2.00000
     15      -6.6479      2.00000
     16      -6.5810      2.00000
     17       7.8178      2.00000
     18       7.8301      2.00000
     19       7.8301      2.00000
     20       8.1114      2.00000
     21       8.5591      2.00000
     22       9.1403      2.01175
     23       9.1403      2.01175
     24       9.2579      2.05497
     25       9.6366      0.39289
     26       9.7825     -0.06695
     27       9.7825     -0.06695
     28       9.8531     -0.05775
     29       9.9956     -0.00842
     30       9.9956     -0.00842
     31      10.0367     -0.00373
     32      10.0392     -0.00354

 k-point    13 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -24.8565      2.00000
      2     -24.8565      2.00000
      3     -24.5710      2.00000
      4     -24.5710      2.00000
      5      -8.6954      2.00000
      6      -8.6954      2.00000
      7      -8.2462      2.00000
      8      -8.2462      2.00000
      9      -7.9752      2.00000
     10      -7.9752      2.00000
     11      -7.2128      2.00000
     12      -7.2128      2.00000
     13      -6.9083      2.00000
     14      -6.9083      2.00000
     15      -6.8821      2.00000
     16      -6.8821      2.00000
     17       8.2432      2.00000
     18       8.2432      2.00000
     19       8.4318      2.00000
     20       8.4318      2.00000
     21       9.0711      2.00304
     22       9.0711      2.00304
     23       9.2350      2.04444
     24       9.2350      2.04444
     25       9.6114      0.57025
     26       9.6114      0.57025
     27       9.8191     -0.06926
     28       9.8191     -0.06926
     29       9.8891     -0.04136
     30       9.8891     -0.04136
     31      10.1074     -0.00073
     32      10.1074     -0.00073

 k-point    14 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1     -24.9218      2.00000
      2     -24.6671      2.00000
      3     -24.6671      2.00000
      4     -24.5960      2.00000
      5      -8.8344      2.00000
      6      -8.7764      2.00000
      7      -8.7764      2.00000
      8      -8.2110      2.00000
      9      -7.8337      2.00000
     10      -7.4536      2.00000
     11      -7.4536      2.00000
     12      -7.0229      2.00000
     13      -7.0103      2.00000
     14      -7.0103      2.00000
     15      -6.8097      2.00000
     16      -6.5545      2.00000
     17       7.9906      2.00000
     18       8.0986      2.00000
     19       8.2568      2.00000
     20       8.2568      2.00000
     21       9.0810      2.00376
     22       9.0810      2.00376
     23       9.5135      1.37179
     24       9.5358      1.19182
     25       9.6642      0.23000
     26       9.6642      0.23000
     27       9.7115      0.03956
     28       9.8000     -0.07081
     29       9.9888     -0.00953
     30      10.0054     -0.00700
     31      10.0335     -0.00399
     32      10.0335     -0.00399

 k-point    15 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1     -24.7954      2.00000
      2     -24.7954      2.00000
      3     -24.6305      2.00000
      4     -24.6305      2.00000
      5      -8.8637      2.00000
      6      -8.8637      2.00000
      7      -8.5900      2.00000
      8      -8.5900      2.00000
      9      -7.6561      2.00000
     10      -7.6561      2.00000
     11      -7.0882      2.00000
     12      -7.0882      2.00000
     13      -6.9547      2.00000
     14      -6.9547      2.00000
     15      -6.7301      2.00000
     16      -6.7301      2.00000
     17       8.3182      2.00000
     18       8.3182      2.00000
     19       8.5627      2.00000
     20       8.5627      2.00000
     21       9.0079      2.00069
     22       9.0079      2.00069
     23       9.2475      2.05019
     24       9.2475      2.05019
     25       9.7136      0.03361
     26       9.7136      0.03361
     27       9.8636     -0.05310
     28       9.8636     -0.05310
     29       9.9926     -0.00890
     30       9.9926     -0.00890
     31      10.0375     -0.00367
     32      10.0375     -0.00367

 k-point    16 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1     -24.7126      2.00000
      2     -24.7126      2.00000
      3     -24.7126      2.00000
      4     -24.7126      2.00000
      5      -8.8260      2.00000
      6      -8.8260      2.00000
      7      -8.8260      2.00000
      8      -8.8260      2.00000
      9      -7.3570      2.00000
     10      -7.3570      2.00000
     11      -7.3570      2.00000
     12      -7.3570      2.00000
     13      -6.7490      2.00000
     14      -6.7490      2.00000
     15      -6.7490      2.00000
     16      -6.7490      2.00000
     17       8.4982      2.00000
     18       8.4982      2.00000
     19       8.4982      2.00000
     20       8.4982      2.00000
     21       9.0687      2.00289
     22       9.0687      2.00289
     23       9.0687      2.00289
     24       9.0687      2.00289
     25       9.8915     -0.04027
     26       9.8915     -0.04027
     27       9.8915     -0.04027
     28       9.8915     -0.04027
     29       9.9801     -0.01115
     30       9.9801     -0.01115
     31       9.9801     -0.01115
     32       9.9801     -0.01115

 k-point    17 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -24.8526      2.00000
      2     -24.6644      2.00000
      3     -24.6644      2.00000
      4     -24.6644      2.00000
      5      -9.0304      2.00000
      6      -9.0304      2.00000
      7      -9.0304      2.00000
      8      -8.6579      2.00000
      9      -7.2464      2.00000
     10      -7.2464      2.00000
     11      -7.2464      2.00000
     12      -6.9250      2.00000
     13      -6.9250      2.00000
     14      -6.9250      2.00000
     15      -6.6544      2.00000
     16      -6.6544      2.00000
     17       7.6901      2.00000
     18       8.1331      2.00000
     19       8.1331      2.00000
     20       8.1331      2.00000
     21       9.0894      2.00447
     22       9.0894      2.00447
     23       9.0894      2.00447
     24       9.5383      1.17156
     25       9.8435     -0.06171
     26       9.8435     -0.06171
     27       9.8435     -0.06171
     28      10.0017     -0.00751
     29      10.0017     -0.00751
     30      10.0017     -0.00751
     31      10.0095     -0.00646
     32      10.0095     -0.00646

 k-point    18 :       0.5000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -24.7583      2.00000
      2     -24.7583      2.00000
      3     -24.6630      2.00000
      4     -24.6630      2.00000
      5      -9.1328      2.00000
      6      -9.1328      2.00000
      7      -8.9636      2.00000
      8      -8.9636      2.00000
      9      -7.1859      2.00000
     10      -7.1859      2.00000
     11      -6.8640      2.00000
     12      -6.8640      2.00000
     13      -6.8064      2.00000
     14      -6.8064      2.00000
     15      -6.7902      2.00000
     16      -6.7902      2.00000
     17       7.7990      2.00000
     18       7.7990      2.00000
     19       8.1691      2.00000
     20       8.1691      2.00000
     21       8.9869      2.00040
     22       8.9869      2.00040
     23       9.3334      2.06753
     24       9.3334      2.06753
     25       9.9185     -0.02893
     26       9.9185     -0.02893
     27       9.9268     -0.02582
     28       9.9268     -0.02582
     29       9.9828     -0.01062
     30       9.9828     -0.01062
     31      10.0087     -0.00657
     32      10.0087     -0.00657

 k-point    19 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
      1     -24.7095      2.00000
      2     -24.7095      2.00000
      3     -24.7095      2.00000
      4     -24.7095      2.00000
      5      -9.1703      2.00000
      6      -9.1703      2.00000
      7      -9.1703      2.00000
      8      -9.1703      2.00000
      9      -6.9207      2.00000
     10      -6.9207      2.00000
     11      -6.9207      2.00000
     12      -6.9207      2.00000
     13      -6.7452      2.00000
     14      -6.7452      2.00000
     15      -6.7452      2.00000
     16      -6.7452      2.00000
     17       7.7492      2.00000
     18       7.7492      2.00000
     19       7.7492      2.00000
     20       7.7492      2.00000
     21       9.2716      2.06081
     22       9.2716      2.06081
     23       9.2716      2.06081
     24       9.2716      2.06081
     25       9.9646     -0.01452
     26       9.9646     -0.01452
     27       9.9646     -0.01452
     28       9.9646     -0.01452
     29       9.9741     -0.01236
     30       9.9741     -0.01236
     31       9.9741     -0.01236
     32       9.9741     -0.01236

 k-point    20 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.7080      2.00000
      2     -24.7080      2.00000
      3     -24.7080      2.00000
      4     -24.7080      2.00000
      5      -9.3006      2.00000
      6      -9.3006      2.00000
      7      -9.3006      2.00000
      8      -9.3006      2.00000
      9      -6.7433      2.00000
     10      -6.7433      2.00000
     11      -6.7433      2.00000
     12      -6.7433      2.00000
     13      -6.7433      2.00000
     14      -6.7433      2.00000
     15      -6.7433      2.00000
     16      -6.7433      2.00000
     17       7.4461      2.00000
     18       7.4461      2.00000
     19       7.4461      2.00000
     20       7.4461      2.00000
     21       9.4064      1.95905
     22       9.4064      1.95905
     23       9.4064      1.95905
     24       9.4064      1.95905
     25       9.9729     -0.01262
     26       9.9729     -0.01262
     27       9.9729     -0.01262
     28       9.9729     -0.01262
     29       9.9729     -0.01262
     30       9.9729     -0.01262
     31       9.9729     -0.01262
     32       9.9729     -0.01262


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


 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
 22.753 -16.693   0.000   0.000   0.000  -0.000  -0.000  -0.000
-16.693   8.243  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  11.425   0.000  -0.000  -5.782  -0.000   0.000
  0.000  -0.000   0.000  11.425  -0.000  -0.000  -5.782   0.000
  0.000  -0.000  -0.000  -0.000  11.425   0.000   0.000  -5.782
 -0.000   0.000  -5.782  -0.000   0.000  14.277  -0.000   0.000
 -0.000   0.000  -0.000  -5.782   0.000  -0.000  14.277   0.000
 -0.000  -0.000   0.000   0.000  -5.782   0.000   0.000  14.277
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000
  0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000
  0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
 -0.000   0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000
  0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000
  0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.960  -0.094   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.094   1.189   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   1.966  -0.000  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   1.966  -0.000  -0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   1.966   0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.001  -0.000  -0.000   0.004   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.000   0.000   0.004   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.004  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.663  -0.000  -0.000  -0.000   0.000   0.079   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.663  -0.000  -0.000   0.000  -0.000   0.079   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.574  -0.000  -0.000   0.000  -0.000   0.071
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.663  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.574  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.079  -0.000   0.000  -0.000  -0.000   0.010  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.079   0.000   0.000  -0.000  -0.000   0.010   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.071   0.000  -0.000  -0.000   0.000   0.009
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.079   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.071   0.000   0.000   0.000
  0.000  -0.000  -0.052   0.000  -0.000   0.005  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.040   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.065   0.000   0.000  -0.007   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.040  -0.000  -0.000   0.004  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.052  -0.000   0.000  -0.005  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.057   0.000  -0.000  -0.007   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.044  -0.000  -0.000  -0.005   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.072  -0.000  -0.000   0.009  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.044  -0.000  -0.000  -0.005  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.057   0.000  -0.000   0.007   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000


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


    CHARGE:  cpu time      0.0109: real time      0.0109
    FORLOC:  cpu time      0.0001: real time      0.0001
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.0610: real time      0.0610
    FORCOR:  cpu time      0.0023: real time      0.0023
    FORHAR:  cpu time      0.0005: real time      0.0005
    MIXING:  cpu time      0.0003: real time      0.0003
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   321.30431   321.30431   321.30431
  Ewald   -1344.28101 -1344.28101 -1344.28101     0.00000     0.00000     0.00000
  Hartree   146.21109   146.21109   146.21109    -0.00000    -0.00000    -0.00000
  E(xc)    -218.06908  -218.06908  -218.06908     0.00000    -0.00000     0.00000
  Local      77.10877    77.10877    77.10877     0.00000     0.00000     0.00000
  n-local   251.35820   253.85804   261.47816     1.70997     2.01057     1.16284
  augment   -88.09757   -88.09757   -88.09757    -0.00000    -0.00000    -0.00000
  Kinetic   856.59244   852.16870   842.49130    -0.88243    -3.36990    -1.05927
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15878     0.15878     0.15878     0.00000    -0.00000     0.00000
  in kB       2.42730     2.42730     2.42730     0.00000    -0.00000     0.00000
  external pressure =        2.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      104.81
      direct lattice vectors                 reciprocal lattice vectors
     4.714804749 -0.000000000  0.000000000     0.212097861 -0.000000000  0.000000000
     0.000000000  4.714804749  0.000000000     0.000000000  0.212097861  0.000000000
    -0.000000000 -0.000000000  4.714804749    -0.000000000 -0.000000000  0.212097861

  length of vectors
     4.714804749  4.714804749  4.714804749     0.212097861  0.212097861  0.212097861


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E-13 -.578E-15 0.602E-14   0.393E-15 -.123E-13 -.357E-14   -.861E-23 -.430E-22 0.122E-21   -.345E-13 -.916E-15 0.291E-13
   0.120E-13 0.431E-13 0.488E-13   -.968E-15 0.165E-13 0.476E-14   -.988E-24 -.387E-22 -.202E-21   -.450E-13 0.438E-14 -.982E-14
   0.444E-13 0.311E-14 0.357E-11   -.290E-15 -.166E-13 0.480E-14   0.483E-22 0.697E-22 0.149E-23   -.671E-13 -.120E-13 -.134E-13
   0.442E-13 0.159E-11 0.119E-11   -.165E-14 0.122E-13 -.263E-14   0.426E-22 -.292E-22 0.208E-21   -.669E-13 0.474E-15 0.140E-13
 -----------------------------------------------------------------------------------------------
   0.112E-12 0.164E-11 0.481E-11   -.251E-14 -.845E-16 0.337E-14   0.812E-22 -.412E-22 0.130E-21   -.213E-12 -.808E-14 0.200E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
     -0.00000      2.35740      2.35740         0.000000     -0.000000     -0.000000
      2.35740     -0.00000      2.35740         0.000000      0.000000      0.000000
      2.35740      2.35740      0.00000        -0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -23.75911854 eV

  energy  without entropy=      -23.78006023  energy(sigma->0) =      -23.76609910
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.5547898E-04 0.555E-04
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.5431523E+01-0.543E+01


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


    POTLOK:  cpu time      0.0047: real time      0.0047


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


 stress matrix after NEB project (eV)
      0.15878     -0.00000      0.00000
      0.00000      0.15878      0.00000
      0.00000     -0.00000      0.15878
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.275020    0.158783


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


    WAVPRE:  cpu time      0.0010: real time      0.0124
    FEWALD:  cpu time      0.0001: real time      0.0001
    GENKIN:  cpu time      0.0017: real time      0.0017
    ORTHCH:  cpu time      0.0119: real time      0.0119
     LOOP+:  cpu time      2.1591: real time      2.2401


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


    POTLOK:  cpu time      0.0025: real time      0.0027
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      0.2327: real time      0.2327
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2490: real time      0.2492

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.6974471E-02  (-0.1119499E-01)
 number of electron      47.9999993 magnetization 
 augmentation part       -5.0485583 magnetization 

 Broyden mixing:
  rms(total) = 0.78039E-01    rms(broyden)= 0.78036E-01
  rms(prec ) = 0.14877E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.51644075
  Ewald energy   TEWEN  =     -4029.54225539
  -Hartree energ DENC   =      -438.20205770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.01026320
  PAW double counting   =      3840.87228451    -3746.01495107
  entropy T*S    EENTRO =         0.02874418
  eigenvalues    EBANDS =      -247.67050273
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.76609288 eV

  energy without entropy =      -23.79483706  energy(sigma->0) =      -23.77567428


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




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0119: real time      0.0123
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2653: real time      0.2653
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2908: real time      0.2912

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.3021517E-02  (-0.2624078E-01)
 number of electron      47.9999996 magnetization 
 augmentation part       -5.3403940 magnetization 

 Broyden mixing:
  rms(total) = 0.91286E-01    rms(broyden)= 0.91282E-01
  rms(prec ) = 0.16554E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4595
  0.4595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.51644075
  Ewald energy   TEWEN  =     -4029.54225539
  -Hartree energ DENC   =      -440.87262301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.05285680
  PAW double counting   =      3842.05417952    -3747.53631013
  entropy T*S    EENTRO =         0.01268953
  eigenvalues    EBANDS =      -244.69003383
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.76911440 eV

  energy without entropy =      -23.78180393  energy(sigma->0) =      -23.77334424


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




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0029: real time      0.0128
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2425: real time      0.2425
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2590: real time      0.2688

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.9904184E-02  (-0.7981179E-02)
 number of electron      47.9999994 magnetization 
 augmentation part       -5.1868160 magnetization 

 Broyden mixing:
  rms(total) = 0.40220E-02    rms(broyden)= 0.40044E-02
  rms(prec ) = 0.56813E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  1.1268  0.4580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.51644075
  Ewald energy   TEWEN  =     -4029.54225539
  -Hartree energ DENC   =      -439.51258908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.03467413
  PAW double counting   =      3840.19383476    -3745.41628253
  entropy T*S    EENTRO =         0.02113730
  eigenvalues    EBANDS =      -246.29011152
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75921022 eV

  energy without entropy =      -23.78034751  energy(sigma->0) =      -23.76625598


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0031: real time      0.0133
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2872: real time      0.2874
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0125: real time      0.0125
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3060: real time      0.3164

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.6450970E-04  (-0.1541128E-03)
 number of electron      47.9999994 magnetization 
 augmentation part       -5.1811330 magnetization 

 Broyden mixing:
  rms(total) = 0.76089E-02    rms(broyden)= 0.76081E-02
  rms(prec ) = 0.13566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1136
  0.4877  0.8288  2.0243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.51644075
  Ewald energy   TEWEN  =     -4029.54225539
  -Hartree energ DENC   =      -439.54219586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.03540652
  PAW double counting   =      3839.69458943    -3744.85792806
  entropy T*S    EENTRO =         0.02158646
  eigenvalues    EBANDS =      -246.32085994
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75927473 eV

  energy without entropy =      -23.78086118  energy(sigma->0) =      -23.76647021


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




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


    POTLOK:  cpu time      0.0030: real time      0.0123
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2618: real time      0.2618
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2784: real time      0.2877

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.7237352E-04  (-0.4307198E-04)
 number of electron      47.9999994 magnetization 
 augmentation part       -5.1877368 magnetization 

 Broyden mixing:
  rms(total) = 0.15221E-02    rms(broyden)= 0.15221E-02
  rms(prec ) = 0.16180E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0831
  2.3547  1.0116  0.4830  0.4830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.51644075
  Ewald energy   TEWEN  =     -4029.54225539
  -Hartree energ DENC   =      -439.73308366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.03847215
  PAW double counting   =      3838.87960883    -3743.98890712
  entropy T*S    EENTRO =         0.02112206
  eigenvalues    EBANDS =      -246.18654134
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75920235 eV

  energy without entropy =      -23.78032441  energy(sigma->0) =      -23.76624304


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0032: real time      0.0142
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.1820: real time      0.1820
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.1880: real time      0.1991

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.3119392E-05  (-0.3176737E-05)
 number of electron      47.9999994 magnetization 
 augmentation part       -5.1877368 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.51644075
  Ewald energy   TEWEN  =     -4029.54225539
  -Hartree energ DENC   =      -439.76115315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        24.03933592
  PAW double counting   =      3838.41318889    -3743.51688305
  entropy T*S    EENTRO =         0.02105640
  eigenvalues    EBANDS =      -246.16487719
  atomic energy  EATOM  =      4252.23594136
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.75920547 eV

  energy without entropy =      -23.78026187  energy(sigma->0) =      -23.76622427


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513
  (the norm of the test charge is              1.0000)
       1 -74.3764       2 -74.3764       3 -74.3764       4 -74.3764
 
 
 
 E-fermi :   9.5313     XC(G=0): -11.3282     alpha+bet :-19.1741

 Fermi energy:         9.5313403862

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2779      2.00000
      2     -24.5580      2.00000
      3     -24.5580      2.00000
      4     -24.5580      2.00000
      5      -9.1011      2.00000
      6      -9.1011      2.00000
      7      -9.1011      2.00000
      8      -7.4534      2.00000
      9      -7.4534      2.00000
     10      -7.4534      2.00000
     11      -7.4534      2.00000
     12      -7.4534      2.00000
     13      -7.4534      2.00000
     14      -6.4086      2.00000
     15      -6.4086      2.00000
     16      -6.4086      2.00000
     17       6.6107      2.00000
     18       6.6107      2.00000
     19       6.6107      2.00000
     20       6.6423      2.00000
     21       7.2659      2.00000
     22       7.2659      2.00000
     23       7.2659      2.00000
     24       9.2966      2.07006
     25       9.8874     -0.03038
     26       9.8874     -0.03038
     27       9.8874     -0.03038
     28       9.9974     -0.00478
     29       9.9974     -0.00478
     30       9.9974     -0.00478
     31      10.1023     -0.00041
     32      10.1023     -0.00041

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2329      2.00000
      2     -24.6098      2.00000
      3     -24.5571      2.00000
      4     -24.5571      2.00000
      5      -9.0083      2.00000
      6      -9.0083      2.00000
      7      -8.9514      2.00000
      8      -7.5869      2.00000
      9      -7.5869      2.00000
     10      -7.4809      2.00000
     11      -7.4809      2.00000
     12      -7.3899      2.00000
     13      -7.3899      2.00000
     14      -6.6365      2.00000
     15      -6.4862      2.00000
     16      -6.4862      2.00000
     17       6.8570      2.00000
     18       6.9311      2.00000
     19       6.9311      2.00000
     20       7.0634      2.00000
     21       7.3862      2.00000
     22       7.6277      2.00000
     23       7.6277      2.00000
     24       9.1641      2.02617
     25       9.8218     -0.05941
     26       9.9160     -0.02032
     27       9.9160     -0.02032
     28       9.9849     -0.00613
     29       9.9849     -0.00613
     30      10.0281     -0.00249
     31      10.0544     -0.00136
     32      10.0544     -0.00136

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1078      2.00000
      2     -24.7485      2.00000
      3     -24.5555      2.00000
      4     -24.5555      2.00000
      5      -8.7445      2.00000
      6      -8.7445      2.00000
      7      -8.5271      2.00000
      8      -7.9301      2.00000
      9      -7.9301      2.00000
     10      -7.5350      2.00000
     11      -7.5350      2.00000
     12      -7.2124      2.00000
     13      -7.2124      2.00000
     14      -7.2089      2.00000
     15      -6.6918      2.00000
     16      -6.6918      2.00000
     17       7.5186      2.00000
     18       7.7299      2.00000
     19       7.7302      2.00000
     20       7.7302      2.00000
     21       8.0331      2.00000
     22       8.5792      2.00000
     23       8.5792      2.00000
     24       8.7749      2.00000
     25       9.6628      0.11199
     26       9.8860     -0.03096
     27       9.8860     -0.03096
     28       9.8968     -0.02681
     29       9.8968     -0.02681
     30       9.9933     -0.00520
     31       9.9933     -0.00520
     32      10.1682     -0.00006

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9314      2.00000
      2     -24.9314      2.00000
      3     -24.5547      2.00000
      4     -24.5547      2.00000
      5      -8.3568      2.00000
      6      -8.3568      2.00000
      7      -8.3568      2.00000
      8      -8.3568      2.00000
      9      -7.9033      2.00000
     10      -7.9033      2.00000
     11      -7.5616      2.00000
     12      -7.5616      2.00000
     13      -6.9591      2.00000
     14      -6.9591      2.00000
     15      -6.9591      2.00000
     16      -6.9591      2.00000
     17       8.2359      2.00000
     18       8.2359      2.00000
     19       8.2573      2.00000
     20       8.2573      2.00000
     21       8.3035      2.00000
     22       8.3035      2.00000
     23       9.5367      0.95500
     24       9.5367      0.95500
     25       9.5367      0.95500
     26       9.5367      0.95500
     27       9.6973      0.00544
     28       9.6973      0.00544
     29       9.9264     -0.01732
     30       9.9264     -0.01732
     31      10.0826     -0.00068
     32      10.0826     -0.00068

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.1904      2.00000
      2     -24.6054      2.00000
      3     -24.6054      2.00000
      4     -24.5597      2.00000
      5      -8.9168      2.00000
      6      -8.8934      2.00000
      7      -8.8934      2.00000
      8      -7.8343      2.00000
      9      -7.5205      2.00000
     10      -7.5205      2.00000
     11      -7.3959      2.00000
     12      -7.3959      2.00000
     13      -7.3513      2.00000
     14      -6.9452      2.00000
     15      -6.5686      2.00000
     16      -6.4381      2.00000
     17       7.0543      2.00000
     18       7.1725      2.00000
     19       7.1725      2.00000
     20       7.4159      2.00000
     21       7.7336      2.00000
     22       7.7336      2.00000
     23       8.1207      2.00000
     24       9.0938      2.00832
     25       9.7959     -0.06832
     26       9.9060     -0.02356
     27       9.9460     -0.01253
     28       9.9816     -0.00653
     29      10.0078     -0.00386
     30      10.0078     -0.00386
     31      10.0245     -0.00270
     32      10.0245     -0.00270

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.0723      2.00000
      2     -24.7348      2.00000
      3     -24.5940      2.00000
      4     -24.5675      2.00000
      5      -8.7290      2.00000
      6      -8.6570      2.00000
      7      -8.5639      2.00000
      8      -8.1685      2.00000
      9      -7.8567      2.00000
     10      -7.4858      2.00000
     11      -7.3932      2.00000
     12      -7.3344      2.00000
     13      -7.3157      2.00000
     14      -7.1652      2.00000
     15      -6.7863      2.00000
     16      -6.5759      2.00000
     17       7.6214      2.00000
     18       7.8204      2.00000
     19       7.9460      2.00000
     20       8.0305      2.00000
     21       8.2642      2.00000
     22       8.6402      2.00000
     23       8.8485      2.00002
     24       9.1152      2.01222
     25       9.6174      0.34106
     26       9.7682     -0.07038
     27       9.9103     -0.02213
     28       9.9175     -0.01986
     29       9.9296     -0.01643
     30       9.9643     -0.00906
     31       9.9800     -0.00675
     32      10.0252     -0.00266

 k-point     7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -24.9063      2.00000
      2     -24.9063      2.00000
      3     -24.5798      2.00000
      4     -24.5798      2.00000
      5      -8.4793      2.00000
      6      -8.4793      2.00000
      7      -8.2755      2.00000
      8      -8.2755      2.00000
      9      -8.0668      2.00000
     10      -8.0668      2.00000
     11      -7.3566      2.00000
     12      -7.3566      2.00000
     13      -7.0682      2.00000
     14      -7.0682      2.00000
     15      -6.8575      2.00000
     16      -6.8575      2.00000
     17       8.3184      2.00000
     18       8.3184      2.00000
     19       8.4470      2.00000
     20       8.4470      2.00000
     21       8.5353      2.00000
     22       8.5353      2.00000
     23       9.5498      0.84453
     24       9.5498      0.84453
     25       9.5955      0.48665
     26       9.5955      0.48665
     27       9.6861      0.03388
     28       9.6861      0.03388
     29       9.7993     -0.06745
     30       9.7993     -0.06745
     31      10.0987     -0.00045
     32      10.0992     -0.00045

 k-point     8 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.9740      2.00000
      2     -24.6979      2.00000
      3     -24.6979      2.00000
      4     -24.6013      2.00000
      5      -8.6215      2.00000
      6      -8.6215      2.00000
      7      -8.4511      2.00000
      8      -8.4088      2.00000
      9      -7.9481      2.00000
     10      -7.6501      2.00000
     11      -7.6501      2.00000
     12      -7.0899      2.00000
     13      -7.0693      2.00000
     14      -7.0693      2.00000
     15      -7.0344      2.00000
     16      -6.5526      2.00000
     17       7.8267      2.00000
     18       8.5131      2.00000
     19       8.5131      2.00000
     20       8.7928      2.00000
     21       8.7928      2.00000
     22       8.8058      2.00000
     23       8.9624      2.00043
     24       9.4948      1.30369
     25       9.5781      0.61621
     26       9.5781      0.61621
     27       9.7584     -0.06813
     28       9.9355     -0.01495
     29       9.9532     -0.01107
     30       9.9738     -0.00760
     31      10.0318     -0.00229
     32      10.0318     -0.00229

 k-point     9 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.8374      2.00000
      2     -24.8374      2.00000
      3     -24.6488      2.00000
      4     -24.6488      2.00000
      5      -8.6042      2.00000
      6      -8.6042      2.00000
      7      -8.3566      2.00000
      8      -8.3566      2.00000
      9      -8.0460      2.00000
     10      -8.0460      2.00000
     11      -7.3525      2.00000
     12      -7.3525      2.00000
     13      -7.0166      2.00000
     14      -7.0166      2.00000
     15      -6.7411      2.00000
     16      -6.7411      2.00000
     17       8.4283      2.00000
     18       8.4283      2.00000
     19       8.9427      2.00026
     20       8.9427      2.00026
     21       9.1418      2.01887
     22       9.1418      2.01887
     23       9.2875      2.07091
     24       9.2875      2.07091
     25       9.5536      0.81280
     26       9.5536      0.81280
     27       9.6738      0.07166
     28       9.6738      0.07166
     29      10.0083     -0.00381
     30      10.0084     -0.00381
     31      10.0165     -0.00320
     32      10.0165     -0.00320

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.7432      2.00000
      2     -24.7432      2.00000
      3     -24.7432      2.00000
      4     -24.7432      2.00000
      5      -8.5645      2.00000
      6      -8.5645      2.00000
      7      -8.5645      2.00000
      8      -8.5645      2.00000
      9      -7.7128      2.00000
     10      -7.7128      2.00000
     11      -7.7128      2.00000
     12      -7.7128      2.00000
     13      -6.7842      2.00000
     14      -6.7842      2.00000
     15      -6.7842      2.00000
     16      -6.7842      2.00000
     17       8.7408      2.00000
     18       8.7408      2.00000
     19       8.7408      2.00000
     20       8.7408      2.00000
     21       9.3887      1.92886
     22       9.3887      1.92886
     23       9.3887      1.92886
     24       9.3887      1.92886
     25       9.6467      0.18145
     26       9.6467      0.18145
     27       9.6467      0.18145
     28       9.6467      0.18145
     29       9.9600     -0.00980
     30       9.9600     -0.00980
     31       9.9600     -0.00980
     32       9.9600     -0.00980

 k-point    11 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1     -25.1504      2.00000
      2     -24.6044      2.00000
      3     -24.6044      2.00000
      4     -24.6044      2.00000
      5      -8.8550      2.00000
      6      -8.8550      2.00000
      7      -8.8550      2.00000
      8      -7.6974      2.00000
      9      -7.6974      2.00000
     10      -7.6974      2.00000
     11      -7.2948      2.00000
     12      -7.2948      2.00000
     13      -7.2948      2.00000
     14      -7.2469      2.00000
     15      -6.5045      2.00000
     16      -6.5045      2.00000
     17       7.2687      2.00000
     18       7.2687      2.00000
     19       7.2687      2.00000
     20       7.6201      2.00000
     21       8.2232      2.00000
     22       8.2232      2.00000
     23       8.2232      2.00000
     24       9.1434      2.01935
     25       9.7810     -0.07075
     26       9.9342     -0.01527
     27       9.9342     -0.01527
     28       9.9828     -0.00639
     29       9.9828     -0.00639
     30       9.9828     -0.00639
     31      10.0034     -0.00423
     32      10.0034     -0.00423

 k-point    12 :       0.3333    0.1667    0.1667
  band No.  band energies     occupation 
      1     -25.0394      2.00000
      2     -24.7244      2.00000
      3     -24.6023      2.00000
      4     -24.6023      2.00000
      5      -8.7679      2.00000
      6      -8.7679      2.00000
      7      -8.6455      2.00000
      8      -7.9084      2.00000
      9      -7.9084      2.00000
     10      -7.7687      2.00000
     11      -7.3525      2.00000
     12      -7.2460      2.00000
     13      -7.2460      2.00000
     14      -7.1373      2.00000
     15      -6.6817      2.00000
     16      -6.6153      2.00000
     17       7.7968      2.00000
     18       7.8095      2.00000
     19       7.8095      2.00000
     20       8.0804      2.00000
     21       8.5360      2.00000
     22       9.1142      2.01201
     23       9.1142      2.01201
     24       9.2293      2.05439
     25       9.6107      0.38374
     26       9.7547     -0.06677
     27       9.7547     -0.06677
     28       9.8244     -0.05832
     29       9.9676     -0.00852
     30       9.9676     -0.00852
     31      10.0087     -0.00379
     32      10.0109     -0.00361

 k-point    13 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -24.8842      2.00000
      2     -24.8842      2.00000
      3     -24.6013      2.00000
      4     -24.6013      2.00000
      5      -8.7166      2.00000
      6      -8.7166      2.00000
      7      -8.2703      2.00000
      8      -8.2703      2.00000
      9      -8.0006      2.00000
     10      -8.0006      2.00000
     11      -7.2430      2.00000
     12      -7.2430      2.00000
     13      -6.9405      2.00000
     14      -6.9405      2.00000
     15      -6.9144      2.00000
     16      -6.9144      2.00000
     17       8.2188      2.00000
     18       8.2188      2.00000
     19       8.4095      2.00000
     20       8.4095      2.00000
     21       9.0456      2.00317
     22       9.0456      2.00317
     23       9.2080      2.04461
     24       9.2080      2.04461
     25       9.5826      0.58157
     26       9.5826      0.58157
     27       9.7919     -0.06923
     28       9.7919     -0.06923
     29       9.8613     -0.04158
     30       9.8613     -0.04158
     31      10.0791     -0.00075
     32      10.0791     -0.00075

 k-point    14 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1     -24.9489      2.00000
      2     -24.6965      2.00000
      3     -24.6965      2.00000
      4     -24.6260      2.00000
      5      -8.8548      2.00000
      6      -8.7973      2.00000
      7      -8.7973      2.00000
      8      -8.2353      2.00000
      9      -7.8599      2.00000
     10      -7.4822      2.00000
     11      -7.4822      2.00000
     12      -7.0544      2.00000
     13      -7.0419      2.00000
     14      -7.0419      2.00000
     15      -6.8425      2.00000
     16      -6.5891      2.00000
     17       7.9700      2.00000
     18       8.0710      2.00000
     19       8.2341      2.00000
     20       8.2341      2.00000
     21       9.0556      2.00392
     22       9.0556      2.00392
     23       9.4876      1.36056
     24       9.5069      1.20505
     25       9.6368      0.23052
     26       9.6368      0.23052
     27       9.6819      0.04604
     28       9.7728     -0.07082
     29       9.9610     -0.00962
     30       9.9777     -0.00705
     31      10.0054     -0.00406
     32      10.0054     -0.00406

 k-point    15 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1     -24.8236      2.00000
      2     -24.8236      2.00000
      3     -24.6602      2.00000
      4     -24.6602      2.00000
      5      -8.8839      2.00000
      6      -8.8839      2.00000
      7      -8.6120      2.00000
      8      -8.6120      2.00000
      9      -7.6834      2.00000
     10      -7.6834      2.00000
     11      -7.1191      2.00000
     12      -7.1191      2.00000
     13      -6.9866      2.00000
     14      -6.9866      2.00000
     15      -6.7635      2.00000
     16      -6.7635      2.00000
     17       8.2921      2.00000
     18       8.2921      2.00000
     19       8.5400      2.00000
     20       8.5400      2.00000
     21       8.9811      2.00070
     22       8.9811      2.00070
     23       9.2234      2.05172
     24       9.2234      2.05172
     25       9.6854      0.03589
     26       9.6854      0.03589
     27       9.8361     -0.05317
     28       9.8361     -0.05317
     29       9.9646     -0.00902
     30       9.9646     -0.00902
     31      10.0093     -0.00373
     32      10.0093     -0.00373

 k-point    16 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1     -24.7415      2.00000
      2     -24.7415      2.00000
      3     -24.7415      2.00000
      4     -24.7415      2.00000
      5      -8.8466      2.00000
      6      -8.8466      2.00000
      7      -8.8466      2.00000
      8      -8.8466      2.00000
      9      -7.3862      2.00000
     10      -7.3862      2.00000
     11      -7.3862      2.00000
     12      -7.3862      2.00000
     13      -6.7823      2.00000
     14      -6.7823      2.00000
     15      -6.7823      2.00000
     16      -6.7823      2.00000
     17       8.4718      2.00000
     18       8.4718      2.00000
     19       8.4718      2.00000
     20       8.4718      2.00000
     21       9.0450      2.00313
     22       9.0450      2.00313
     23       9.0450      2.00313
     24       9.0450      2.00313
     25       9.8636     -0.04053
     26       9.8636     -0.04053
     27       9.8636     -0.04053
     28       9.8636     -0.04053
     29       9.9523     -0.01123
     30       9.9523     -0.01123
     31       9.9523     -0.01123
     32       9.9523     -0.01123

 k-point    17 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -24.8804      2.00000
      2     -24.6939      2.00000
      3     -24.6939      2.00000
      4     -24.6939      2.00000
      5      -9.0498      2.00000
      6      -9.0498      2.00000
      7      -9.0498      2.00000
      8      -8.6795      2.00000
      9      -7.2763      2.00000
     10      -7.2763      2.00000
     11      -7.2763      2.00000
     12      -6.9572      2.00000
     13      -6.9572      2.00000
     14      -6.9572      2.00000
     15      -6.6884      2.00000
     16      -6.6884      2.00000
     17       7.6648      2.00000
     18       8.1088      2.00000
     19       8.1088      2.00000
     20       8.1088      2.00000
     21       9.0645      2.00471
     22       9.0645      2.00471
     23       9.0645      2.00471
     24       9.5127      1.15731
     25       9.8161     -0.06174
     26       9.8161     -0.06174
     27       9.8161     -0.06174
     28       9.9737     -0.00761
     29       9.9737     -0.00761
     30       9.9737     -0.00761
     31       9.9816     -0.00654
     32       9.9816     -0.00654

 k-point    18 :       0.5000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -24.7869      2.00000
      2     -24.7869      2.00000
      3     -24.6925      2.00000
      4     -24.6925      2.00000
      5      -9.1515      2.00000
      6      -9.1515      2.00000
      7      -8.9835      2.00000
      8      -8.9835      2.00000
      9      -7.2163      2.00000
     10      -7.2163      2.00000
     11      -6.8966      2.00000
     12      -6.8966      2.00000
     13      -6.8393      2.00000
     14      -6.8393      2.00000
     15      -6.8232      2.00000
     16      -6.8232      2.00000
     17       7.7739      2.00000
     18       7.7739      2.00000
     19       8.1428      2.00000
     20       8.1428      2.00000
     21       8.9642      2.00045
     22       8.9642      2.00045
     23       9.3090      2.06634
     24       9.3090      2.06634
     25       9.8907     -0.02910
     26       9.8907     -0.02910
     27       9.8991     -0.02596
     28       9.8991     -0.02596
     29       9.9548     -0.01075
     30       9.9548     -0.01075
     31       9.9806     -0.00666
     32       9.9806     -0.00666

 k-point    19 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
      1     -24.7386      2.00000
      2     -24.7386      2.00000
      3     -24.7386      2.00000
      4     -24.7386      2.00000
      5      -9.1889      2.00000
      6      -9.1889      2.00000
      7      -9.1889      2.00000
      8      -9.1889      2.00000
      9      -6.9529      2.00000
     10      -6.9529      2.00000
     11      -6.9529      2.00000
     12      -6.9529      2.00000
     13      -6.7786      2.00000
     14      -6.7786      2.00000
     15      -6.7786      2.00000
     16      -6.7786      2.00000
     17       7.7241      2.00000
     18       7.7241      2.00000
     19       7.7241      2.00000
     20       7.7241      2.00000
     21       9.2476      2.06214
     22       9.2476      2.06214
     23       9.2476      2.06214
     24       9.2476      2.06214
     25       9.9366     -0.01466
     26       9.9366     -0.01466
     27       9.9366     -0.01466
     28       9.9366     -0.01466
     29       9.9462     -0.01249
     30       9.9462     -0.01249
     31       9.9462     -0.01249
     32       9.9462     -0.01249

 k-point    20 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.7370      2.00000
      2     -24.7370      2.00000
      3     -24.7370      2.00000
      4     -24.7370      2.00000
      5      -9.3185      2.00000
      6      -9.3185      2.00000
      7      -9.3185      2.00000
      8      -9.3185      2.00000
      9      -6.7767      2.00000
     10      -6.7767      2.00000
     11      -6.7767      2.00000
     12      -6.7767      2.00000
     13      -6.7767      2.00000
     14      -6.7767      2.00000
     15      -6.7767      2.00000
     16      -6.7767      2.00000
     17       7.4221      2.00000
     18       7.4221      2.00000
     19       7.4221      2.00000
     20       7.4221      2.00000
     21       9.3815      1.95174
     22       9.3815      1.95174
     23       9.3815      1.95174
     24       9.3815      1.95174
     25       9.9449     -0.01276
     26       9.9449     -0.01276
     27       9.9449     -0.01276
     28       9.9449     -0.01276
     29       9.9449     -0.01276
     30       9.9449     -0.01276
     31       9.9449     -0.01276
     32       9.9449     -0.01276


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


 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
 22.758 -16.698   0.000   0.000   0.000  -0.000  -0.000  -0.000
-16.698   8.247  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  11.431  -0.000  -0.000  -5.784  -0.000   0.000
  0.000  -0.000  -0.000  11.431  -0.000  -0.000  -5.784  -0.000
  0.000   0.000  -0.000  -0.000  11.431   0.000  -0.000  -5.784
 -0.000   0.000  -5.784  -0.000   0.000  14.276   0.000   0.000
 -0.000   0.000  -0.000  -5.784  -0.000   0.000  14.276   0.000
 -0.000   0.000   0.000  -0.000  -5.784   0.000   0.000  14.276
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.000   0.002  -0.000
  0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001
 -0.000   0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.000   0.002  -0.000
  0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.959  -0.096  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.096   1.193   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   1.967   0.000   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   1.967   0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   1.967  -0.000   0.000  -0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.002   0.000  -0.000   0.004   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000   0.004   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.661   0.000  -0.000   0.000   0.000   0.079   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.661  -0.000  -0.000  -0.000  -0.000   0.079  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.572   0.000   0.000   0.000   0.000   0.071
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.661   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.572  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.079  -0.000  -0.000  -0.000   0.000   0.010   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.079   0.000  -0.000  -0.000  -0.000   0.010  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.071   0.000   0.000  -0.000  -0.000   0.009
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.079   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.071   0.000   0.000   0.000
  0.000  -0.000  -0.051   0.000   0.000   0.005  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.040  -0.000   0.000   0.004  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.065  -0.000   0.000  -0.007   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.040   0.000  -0.000   0.004   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.051  -0.000  -0.000  -0.005  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.057   0.000  -0.000  -0.007  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.044  -0.000   0.000  -0.005   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.072   0.000   0.000   0.009   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.005   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.057  -0.000  -0.000   0.007   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.0110: real time      0.0110
    FORLOC:  cpu time      0.0001: real time      0.0001
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.0611: real time      0.0611
    FORCOR:  cpu time      0.0022: real time      0.0022
    FORHAR:  cpu time      0.0005: real time      0.0005
    MIXING:  cpu time      0.0003: real time      0.0003
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   320.51644   320.51644   320.51644
  Ewald   -1343.18134 -1343.18134 -1343.18134     0.00000    -0.00000     0.00000
  Hartree   146.56421   146.56421   146.56421    -0.00000    -0.00000    -0.00000
  E(xc)    -218.03420  -218.03420  -218.03420     0.00000    -0.00000    -0.00000
  Local      76.44831    76.44831    76.44831    -0.00000     0.00000     0.00000
  n-local   251.37316   253.82919   261.40672     1.69714     1.99824     1.15239
  augment   -88.23312   -88.23312   -88.23312     0.00000    -0.00000     0.00000
  Kinetic   856.43295   852.11307   842.49009    -0.85654    -3.33369    -1.03750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03798    -0.03798    -0.03798     0.00000     0.00000     0.00000
  in kB      -0.57912    -0.57912    -0.57912     0.00000     0.00000     0.00000
  external pressure =       -0.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      105.06
      direct lattice vectors                 reciprocal lattice vectors
     4.718664790 -0.000000000  0.000000000     0.211924357 -0.000000000  0.000000000
     0.000000000  4.718664790  0.000000000     0.000000000  0.211924357  0.000000000
    -0.000000000 -0.000000000  4.718664790    -0.000000000 -0.000000000  0.211924357

  length of vectors
     4.718664790  4.718664790  4.718664790     0.211924357  0.211924357  0.211924357


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.664E-14 0.444E-15 0.541E-14   0.802E-14 -.244E-14 -.373E-14   -.232E-22 -.581E-22 -.145E-22   -.963E-14 -.108E-13 0.345E-14
   0.838E-14 0.460E-13 0.495E-13   0.694E-14 0.191E-14 -.226E-14   0.429E-22 -.274E-22 0.178E-22   -.846E-14 -.222E-14 -.226E-13
   0.378E-13 -.125E-14 0.357E-11   -.515E-14 -.801E-15 0.107E-13   -.150E-22 -.382E-22 0.195E-22   -.370E-13 -.130E-13 -.239E-13
   0.388E-13 0.159E-11 0.119E-11   -.624E-14 0.355E-14 -.353E-14   -.298E-22 -.232E-22 0.254E-22   -.240E-13 0.182E-14 0.278E-14
 -----------------------------------------------------------------------------------------------
   0.916E-13 0.163E-11 0.481E-11   0.357E-14 0.222E-14 0.120E-14   -.252E-22 -.147E-21 0.482E-22   -.790E-13 -.243E-13 -.402E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000      0.00000        -0.000000      0.000000      0.000000
     -0.00000      2.35933      2.35933         0.000000      0.000000     -0.000000
      2.35933     -0.00000      2.35933        -0.000000     -0.000000     -0.000000
      2.35933      2.35933      0.00000         0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -23.75920547 eV

  energy  without entropy=      -23.78026187  energy(sigma->0) =      -23.76622427
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.8693565E-04-0.869E-04
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.3299013E+01 0.330E+01


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


    POTLOK:  cpu time      0.0048: real time      0.0048


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


 stress matrix after NEB project (eV)
     -0.03798     -0.00000      0.00000
      0.00000     -0.03798     -0.00000
     -0.00000      0.00000     -0.03798
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.065778    0.037977


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time      1.6762: real time      1.7373
    4ORBIT:  cpu time      0.0005: real time      0.0129

 total amount of memory used by VASP MPI-rank0    33069. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1990. kBytes
   fftplans  :        217. kBytes
   grid      :        281. kBytes
   one-center:         49. kBytes
   wavefun   :        532. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       23.989
                            User time (sec):       22.352
                          System time (sec):        1.637
                         Elapsed time (sec):       34.487
  
                   Maximum memory used (kb):      200848.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        36547
                          Major page faults:           26
                 Voluntary context switches:         7958
