vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2023.05.13  23:42:44
 running on    6 total cores
 distrk:  each k-point on    6 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    6 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 240
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.41 0.73 0.32
   NPAR = 6

 POTCAR:    PAW_PBE Sn_d 06Sep2000                
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Sn_d 06Sep2000                
  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=           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=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 15.12
 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      7    10.129     5.880    0.15E-03    0.14E-04    0.57E-07
   2      7    10.129     7.804    0.33E-03    0.17E-03    0.10E-06
   0      8    10.129    20.557    0.11E-03    0.15E-03    0.82E-07
   0      8    10.129     9.400    0.14E-03    0.19E-03    0.10E-06
   1      8    10.129    94.178    0.28E-03    0.18E-03    0.13E-06
   1      8    10.129    56.401    0.27E-03    0.17E-03    0.13E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE Sn_d 06Sep2000                :
 energy of atom  1       EATOM=-1893.1092
 kinetic energy error for atom=    0.0047 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  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
 


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


 ion  position               nearest neighbor table
   1  0.349  0.835  0.288-  22 1.70  20 1.72   5 2.11  18 2.26   4 2.51   4 2.56
   2  0.732  0.879  0.864-   8 0.85  21 1.79  19 2.52
   3  0.828  0.475  0.611-   6 1.84  15 2.25   6 3.04
   4  0.171  0.341  0.270-  20 1.59  16 1.87  17 2.07  18 2.25  12 2.26  11 2.45   1 2.51   1 2.56
                             5 2.91
   5  0.482  0.631  0.385-   1 2.11  16 2.48  20 2.52  13 2.56  14 2.56   4 2.91
   6  0.459  0.592  0.621-   3 1.84   3 3.04
   7  0.416  0.603  0.959-
   8  0.582  0.977  0.866-   2 0.85
   9  0.451  0.923  0.113-  18 1.51
  10  0.442  0.252  0.026-
  11  0.076  0.292  0.140-  17 0.79  12 1.64   4 2.45
  12  0.019  0.604  0.175-  11 1.64   4 2.26
  13  0.127  0.978  0.439-   5 2.56
  14  0.630  0.032  0.470-   5 2.56
  15  0.765  0.038  0.567-   3 2.25
  16  0.950  0.440  0.351-   4 1.87   5 2.48
  17  0.186  0.205  0.163-  11 0.79  18 1.01   4 2.07
  18  0.330  0.061  0.180-  17 1.01   9 1.51   4 2.25   1 2.26
  19  0.806  0.919  0.728-   2 2.52
  20  0.411  0.180  0.314-  22 1.21   4 1.59   1 1.72   5 2.52
  21  0.878  0.646  0.930-   2 1.79
  22  0.616  0.031  0.325-  20 1.21   1 1.70
 
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The distance between some ions is very small. Please check the          |
|     nearest-neighbor list in the OUTCAR file.                               |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

  LATTYP: Found a simple tetragonal cell.
 ALAT       =     4.7372700000
 C/A-ratio  =     3.8783434341
  
  Lattice vectors:
  
 A1 = (   4.7372700000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7372700000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  18.3727600000)


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :     412.3165

  direct lattice vectors                    reciprocal lattice vectors
     4.737270000  0.000000000  0.000000000     0.211092042  0.000000000  0.000000000
     0.000000000  4.737270000  0.000000000     0.000000000  0.211092042  0.000000000
     0.000000000  0.000000000 18.372760000     0.000000000  0.000000000  0.054428404

  length of vectors
     4.737270000  4.737270000 18.372760000     0.211092042  0.211092042  0.054428404

  position of ions in fractional coordinates (direct lattice)
     0.349479530  0.835074250  0.288489490
     0.732132550  0.879086900  0.863732320
     0.828436530  0.475091280  0.611452180
     0.170617880  0.341137140  0.270150780
     0.481557810  0.631203260  0.384811320
     0.458929940  0.592178150  0.620574130
     0.416035540  0.602533870  0.958765910
     0.582380680  0.976823520  0.866482420
     0.451499870  0.922686190  0.113451720
     0.441822740  0.251623600  0.025703300
     0.076398490  0.291825380  0.139850820
     0.018540450  0.604131570  0.175098750
     0.126589000  0.977866480  0.439413920
     0.630422010  0.031733030  0.470297480
     0.764646780  0.037524240  0.567279190
     0.950050730  0.439695380  0.350540850
     0.185535980  0.204668050  0.163447840
     0.329584710  0.060843260  0.180270710
     0.806186330  0.919188300  0.728447480
     0.411321390  0.179822140  0.314139860
     0.877893700  0.646028610  0.930444760
     0.616017000  0.030964280  0.324620760

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    3    3    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.070364014  0.000000000  0.000000000     0.333333333  0.000000000  0.000000000
     0.000000000  0.070364014  0.000000000     0.000000000  0.333333333  0.000000000
     0.000000000  0.000000000  0.054428404     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.070364014  0.070364014  0.054428404

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      5 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.070364  0.000000  0.000000      2.000000
  0.000000  0.070364  0.000000      2.000000
  0.070364  0.070364  0.000000      2.000000
 -0.070364  0.070364  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      5   k-points in BZ     NKDIM =      5   number of bands    NBANDS=    102
   number of dos      NEDOS =    301   number of ions     NIONS =     22
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  51840
   max r-space proj   IRMAX =   1435   max aug-charges    IRDMAX=   5814
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   90
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=  180
   support grid    NGXF=    48 NGYF=   48 NGZF=  180
   ions per type =               6  14   2
   NGX,Y,Z   is equivalent  to a cutoff of   8.42,  8.42,  8.14 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.84, 16.84, 16.29 a.u.

 SYSTEM =  No title                                
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      1    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  =  400.0 eV  29.40 Ry    5.42 a.u.   7.73  7.73 29.96*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    240;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    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=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.513E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 118.71 16.00  1.00
  Ionic Valenz
   ZVAL   =  14.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.41  0.73  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     170.0000    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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.25E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      18.74       126.47
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.218468  2.302571 20.200095  1.484665
  Thomas-Fermi vector in A             =   2.353754
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           17
 real space projection 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  :      400.00
  volume of cell :      412.32
      direct lattice vectors                 reciprocal lattice vectors
     4.737270000  0.000000000  0.000000000     0.211092042  0.000000000  0.000000000
     0.000000000  4.737270000  0.000000000     0.000000000  0.211092042  0.000000000
     0.000000000  0.000000000 18.372760000     0.000000000  0.000000000  0.054428404

  length of vectors
     4.737270000  4.737270000 18.372760000     0.211092042  0.211092042  0.054428404


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.111
   0.07036401  0.00000000  0.00000000       0.222
   0.00000000  0.07036401  0.00000000       0.222
   0.07036401  0.07036401  0.00000000       0.222
  -0.07036401  0.07036401  0.00000000       0.222
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.111
   0.33333333  0.00000000  0.00000000       0.222
   0.00000000  0.33333333  0.00000000       0.222
   0.33333333  0.33333333  0.00000000       0.222
  -0.33333333  0.33333333  0.00000000       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.34947953  0.83507425  0.28848949
   0.73213255  0.87908690  0.86373232
   0.82843653  0.47509128  0.61145218
   0.17061788  0.34113714  0.27015078
   0.48155781  0.63120326  0.38481132
   0.45892994  0.59217815  0.62057413
   0.41603554  0.60253387  0.95876591
   0.58238068  0.97682352  0.86648242
   0.45149987  0.92268619  0.11345172
   0.44182274  0.25162360  0.02570330
   0.07639849  0.29182538  0.13985082
   0.01854045  0.60413157  0.17509875
   0.12658900  0.97786648  0.43941392
   0.63042201  0.03173303  0.47029748
   0.76464678  0.03752424  0.56727919
   0.95005073  0.43969538  0.35054085
   0.18553598  0.20466805  0.16344784
   0.32958471  0.06084326  0.18027071
   0.80618633  0.91918830  0.72844748
   0.41132139  0.17982214  0.31413986
   0.87789370  0.64602861  0.93044476
   0.61601700  0.03096428  0.32462076
 
 position of ions in cartesian coordinates  (Angst):
   1.65557889  3.95597219  5.30034816
   3.46830957  4.16447200 15.86914662
   3.92452752  2.25063567 11.23406415
   0.80826296  1.61605874  4.96341544
   2.28126937  2.99018027  7.07004603
   2.17407504  2.80530778 11.40165955
   1.97087268  2.85436563 17.61517596
   2.75889452  4.62747676 15.91967355
   2.13887679  4.37101361  2.08442122
   2.09303361  1.19200893  0.47224056
   0.36192027  1.38245562  2.56944555
   0.08783112  2.86193436  3.21704731
   0.59968627  4.63241754  8.07324649
   2.98647928  0.15032793  8.64066273
   3.62233825  0.17776246 10.42248441
   4.50064682  2.08295573  6.44040291
   0.87893403  0.96956781  3.00298794
   1.56133176  0.28823095  3.31207049
   3.81912232  4.35444316 13.38359072
   1.94854048  0.85186603  5.77161625
   4.15881949  3.06041195 17.09483827
   2.91823885  0.14668615  5.96417931
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    7491
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    7480
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:    7480
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:    7485
 k-point  5 :  -0.3333 0.3333 0.0000  plane waves:    7485

 maximum and minimum number of plane-waves per node :      7491     7480

 maximum number of plane-waves:      7491
 maximum index in each direction: 
   IXMAX=    8   IYMAX=    7   IZMAX=   29
   IXMIN=   -8   IYMIN=   -8   IZMIN=  -29

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    36 to avoid them
 WARNING: aliasing errors must be expected set NGY to    32 to avoid them
 WARNING: aliasing errors must be expected set NGZ to   120 to avoid them

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


 total amount of memory used by VASP MPI-rank0    53157. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3213. kBytes
   fftplans  :       2549. kBytes
   grid      :       6543. kBytes
   one-center:        342. kBytes
   wavefun   :      10510. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 59
  (NGX  = 48   NGY  = 48   NGZ  =180)
  gives a total of  13275 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     170.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1349
 Maximum index for augmentation-charges          929 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.238
 Maximum number of real-space cells 4x 4x 1
 Maximum number of reciprocal cells 2x 2x 6



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



 eigenvalue-minimisations  :  1194
 total energy-change (2. order) : 0.2478566E+04  (-0.7103578E+04)
 number of electron     170.0000000 magnetization 
 augmentation part      170.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12876.74688375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       745.43999247
  PAW double counting   =     14269.25296877   -14517.83836857
  entropy T*S    EENTRO =        -0.02478852
  eigenvalues    EBANDS =       139.50457726
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2478.56554171 eV

  energy without entropy =     2478.59033023  energy(sigma->0) =     2478.57380455


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




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



 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1952742E+04  (-0.1879403E+04)
 number of electron     170.0000000 magnetization 
 augmentation part      170.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12876.74688375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       745.43999247
  PAW double counting   =     14269.25296877   -14517.83836857
  entropy T*S    EENTRO =         0.00812211
  eigenvalues    EBANDS =     -1813.27059234
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       525.82328273 eV

  energy without entropy =      525.81516062  energy(sigma->0) =      525.82057536


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




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



 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.4267398E+03  (-0.4074204E+03)
 number of electron     170.0000000 magnetization 
 augmentation part      170.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12876.74688375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       745.43999247
  PAW double counting   =     14269.25296877   -14517.83836857
  entropy T*S    EENTRO =        -0.00310623
  eigenvalues    EBANDS =     -2239.99918308
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        99.08346365 eV

  energy without entropy =       99.08656989  energy(sigma->0) =       99.08449907


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




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



 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.3759857E+02  (-0.3634478E+02)
 number of electron     170.0000000 magnetization 
 augmentation part      170.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12876.74688375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       745.43999247
  PAW double counting   =     14269.25296877   -14517.83836857
  entropy T*S    EENTRO =         0.00521009
  eigenvalues    EBANDS =     -2277.60607074
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        61.48489231 eV

  energy without entropy =       61.47968223  energy(sigma->0) =       61.48315562


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




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



 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1818554E+01  (-0.1805809E+01)
 number of electron     170.0000385 magnetization 
 augmentation part       54.7541418 magnetization 

 Broyden mixing:
  rms(total) = 0.46088E+02    rms(broyden)= 0.46087E+02
  rms(prec ) = 0.46134E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12876.74688375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       745.43999247
  PAW double counting   =     14269.25296877   -14517.83836857
  entropy T*S    EENTRO =         0.00675056
  eigenvalues    EBANDS =     -2279.42616569
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        59.66633783 eV

  energy without entropy =       59.65958727  energy(sigma->0) =       59.66408764


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




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



 eigenvalue-minimisations  :  1518
 total energy-change (2. order) : 0.1796048E+02  (-0.1622034E+02)
 number of electron     170.0000230 magnetization 
 augmentation part       50.6056679 magnetization 

 Broyden mixing:
  rms(total) = 0.23414E+02    rms(broyden)= 0.23413E+02
  rms(prec ) = 0.23608E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9100
  1.9100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12966.65218765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       758.68990400
  PAW double counting   =    133141.93632737  -133409.88587367
  entropy T*S    EENTRO =         0.01735327
  eigenvalues    EBANDS =     -2165.45674815
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        77.62681922 eV

  energy without entropy =       77.60946596  energy(sigma->0) =       77.62103480


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




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



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2440245E+03  (-0.1115754E+03)
 number of electron     170.0000402 magnetization 
 augmentation part       52.0031374 magnetization 

 Broyden mixing:
  rms(total) = 0.10845E+02    rms(broyden)= 0.10840E+02
  rms(prec ) = 0.13773E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3621
  2.1958  0.5284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -13240.23959451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       746.28096360
  PAW double counting   =    428035.69269926  -428383.38926943
  entropy T*S    EENTRO =        -0.00564142
  eigenvalues    EBANDS =     -2043.71492124
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -166.39771969 eV

  energy without entropy =     -166.39207827  energy(sigma->0) =     -166.39583922


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




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



 eigenvalue-minimisations  :  1716
 total energy-change (2. order) : 0.1249994E+03  (-0.9337624E+02)
 number of electron     170.0000363 magnetization 
 augmentation part       54.5505031 magnetization 

 Broyden mixing:
  rms(total) = 0.15815E+02    rms(broyden)= 0.15813E+02
  rms(prec ) = 0.16596E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8917
  1.7219  0.4765  0.4765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12880.04407267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       744.90854069
  PAW double counting   =    516704.57556481  -517056.86011335
  entropy T*S    EENTRO =        -0.04414772
  eigenvalues    EBANDS =     -2272.91216455
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.39834874 eV

  energy without entropy =      -41.35420102  energy(sigma->0) =      -41.38363283


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




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



 eigenvalue-minimisations  :  1572
 total energy-change (2. order) : 0.9375625E+02  (-0.2800984E+02)
 number of electron     170.0000366 magnetization 
 augmentation part       53.6607074 magnetization 

 Broyden mixing:
  rms(total) = 0.53554E+01    rms(broyden)= 0.53531E+01
  rms(prec ) = 0.62214E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7241
  1.7527  0.4572  0.4572  0.2294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12938.11753760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       749.82223428
  PAW double counting   =    413428.32778817  -413761.51373420
  entropy T*S    EENTRO =        -0.01270993
  eigenvalues    EBANDS =     -2145.12617896
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        52.35790581 eV

  energy without entropy =       52.37061574  energy(sigma->0) =       52.36214245


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




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



 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1941307E+02  (-0.1166193E+02)
 number of electron     170.0000379 magnetization 
 augmentation part       53.9069114 magnetization 

 Broyden mixing:
  rms(total) = 0.32989E+01    rms(broyden)= 0.32953E+01
  rms(prec ) = 0.39979E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6977
  1.8701  0.5574  0.5574  0.2579  0.2456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12960.88644785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       750.74543038
  PAW double counting   =    410278.06202525  -410609.36883593
  entropy T*S    EENTRO =         0.00158117
  eigenvalues    EBANDS =     -2105.76082160
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        71.77097547 eV

  energy without entropy =       71.76939430  energy(sigma->0) =       71.77044842


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




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



 eigenvalue-minimisations  :  1572
 total energy-change (2. order) : 0.1560342E+02  (-0.3345439E+01)
 number of electron     170.0000348 magnetization 
 augmentation part       52.4877339 magnetization 

 Broyden mixing:
  rms(total) = 0.29641E+01    rms(broyden)= 0.29626E+01
  rms(prec ) = 0.36107E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6702
  1.9504  0.6248  0.6248  0.3386  0.3386  0.1438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12965.47931769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       753.22297227
  PAW double counting   =    429886.24112597  -430214.26934529
  entropy T*S    EENTRO =        -0.02815542
  eigenvalues    EBANDS =     -2091.29092841
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        87.37439548 eV

  energy without entropy =       87.40255090  energy(sigma->0) =       87.38378062


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




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



 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.8894928E+01  (-0.1006346E+01)
 number of electron     170.0000339 magnetization 
 augmentation part       52.6188353 magnetization 

 Broyden mixing:
  rms(total) = 0.22669E+01    rms(broyden)= 0.22650E+01
  rms(prec ) = 0.26506E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6645
  1.9735  0.6466  0.6466  0.4351  0.4351  0.3644  0.1504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12962.73363927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       753.90061882
  PAW double counting   =    443421.08743115  -443748.64404866
  entropy T*S    EENTRO =        -0.01301925
  eigenvalues    EBANDS =     -2086.30606316
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        96.26932368 eV

  energy without entropy =       96.28234292  energy(sigma->0) =       96.27366343


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




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



 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.1632050E+01  (-0.1159809E+01)
 number of electron     170.0000311 magnetization 
 augmentation part       51.6477921 magnetization 

 Broyden mixing:
  rms(total) = 0.30672E+01    rms(broyden)= 0.30640E+01
  rms(prec ) = 0.36435E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6408
  2.0342  0.7088  0.7088  0.4742  0.4742  0.3622  0.2267  0.1372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12947.38781153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       754.42908223
  PAW double counting   =    448579.37290422  -448905.17053106
  entropy T*S    EENTRO =         0.06728040
  eigenvalues    EBANDS =     -2102.38759441
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        97.90137390 eV

  energy without entropy =       97.83409351  energy(sigma->0) =       97.87894710


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




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



 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.2171211E+01  (-0.1913081E+00)
 number of electron     170.0000290 magnetization 
 augmentation part       51.7709228 magnetization 

 Broyden mixing:
  rms(total) = 0.15255E+01    rms(broyden)= 0.15242E+01
  rms(prec ) = 0.21389E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6221
  1.8972  0.7956  0.7956  0.5019  0.5019  0.3430  0.3099  0.3099  0.1436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12936.03949729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       754.17719002
  PAW double counting   =    459272.59632505  -459599.04671026
  entropy T*S    EENTRO =        -0.00816172
  eigenvalues    EBANDS =     -2110.58460485
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       100.07258500 eV

  energy without entropy =      100.08074673  energy(sigma->0) =      100.07530558


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




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



 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.7073281E+00  (-0.6933402E+00)
 number of electron     170.0000302 magnetization 
 augmentation part       51.9040945 magnetization 

 Broyden mixing:
  rms(total) = 0.31755E+01    rms(broyden)= 0.31748E+01
  rms(prec ) = 0.34196E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6182
  1.9742  0.9052  0.9052  0.5204  0.5204  0.3776  0.3319  0.3319  0.1752  0.1399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12937.60536116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       753.66074838
  PAW double counting   =    450747.18101699  -451073.31641780
  entropy T*S    EENTRO =        -0.02972146
  eigenvalues    EBANDS =     -2109.50305215
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        99.36525685 eV

  energy without entropy =       99.39497831  energy(sigma->0) =       99.37516401


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




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



 eigenvalue-minimisations  :  1164
 total energy-change (2. order) : 0.9703653E+00  (-0.4116370E-01)
 number of electron     170.0000303 magnetization 
 augmentation part       51.9440105 magnetization 

 Broyden mixing:
  rms(total) = 0.28614E+01    rms(broyden)= 0.28612E+01
  rms(prec ) = 0.30900E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7341
  2.5013  1.1575  1.1575  0.6963  0.6963  0.3796  0.3796  0.3725  0.3725  0.2193
  0.1423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12930.13163901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       753.42933274
  PAW double counting   =    462190.99513885  -462517.78951477
  entropy T*S    EENTRO =        -0.04488839
  eigenvalues    EBANDS =     -2115.10085127
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       100.33562219 eV

  energy without entropy =      100.38051058  energy(sigma->0) =      100.35058499


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




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



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1023163E+01  (-0.3778046E+00)
 number of electron     170.0000259 magnetization 
 augmentation part       51.8966177 magnetization 

 Broyden mixing:
  rms(total) = 0.14632E+01    rms(broyden)= 0.14579E+01
  rms(prec ) = 0.19412E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6847
  2.4883  1.1571  1.1571  0.7145  0.7145  0.3720  0.3720  0.3852  0.3852  0.2232
  0.1422  0.1046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12921.30679740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       753.28222235
  PAW double counting   =    509451.55175965  -509780.09029882
  entropy T*S    EENTRO =        -0.01417170
  eigenvalues    EBANDS =     -2121.04197310
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       101.35878502 eV

  energy without entropy =      101.37295673  energy(sigma->0) =      101.36350892


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




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



 eigenvalue-minimisations  :  1302
 total energy-change (2. order) : 0.6403070E+00  (-0.2622269E+00)
 number of electron     170.0000273 magnetization 
 augmentation part       51.8882335 magnetization 

 Broyden mixing:
  rms(total) = 0.55192E+00    rms(broyden)= 0.54594E+00
  rms(prec ) = 0.63945E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  2.6304  1.1555  1.1555  0.7532  0.7532  0.3616  0.3616  0.3918  0.3918  0.3151
  0.2146  0.1423  0.1185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12920.18506516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       753.42441016
  PAW double counting   =    508352.73408574  -508681.05860617
  entropy T*S    EENTRO =        -0.01771190
  eigenvalues    EBANDS =     -2121.87606469
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       101.99909203 eV

  energy without entropy =      102.01680393  energy(sigma->0) =      102.00499600


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




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



 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.3778400E-01  (-0.2690484E-01)
 number of electron     170.0000273 magnetization 
 augmentation part       51.9007218 magnetization 

 Broyden mixing:
  rms(total) = 0.46668E+00    rms(broyden)= 0.46643E+00
  rms(prec ) = 0.59405E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  2.5810  1.1962  1.1962  0.7165  0.7165  0.5912  0.5912  0.3644  0.3644  0.3710
  0.3710  0.2189  0.1422  0.1142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12918.85657396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       753.37417310
  PAW double counting   =    513484.27777335  -513812.82104667
  entropy T*S    EENTRO =        -0.03219969
  eigenvalues    EBANDS =     -2122.88329416
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       102.03687603 eV

  energy without entropy =      102.06907572  energy(sigma->0) =      102.04760926


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




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



 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.4296562E-02  (-0.3185750E-01)
 number of electron     170.0000285 magnetization 
 augmentation part       51.9163764 magnetization 

 Broyden mixing:
  rms(total) = 0.43754E+00    rms(broyden)= 0.43679E+00
  rms(prec ) = 0.47215E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7084
  2.9312  1.1446  1.1446  0.9055  0.9055  0.6885  0.6885  0.3680  0.3680  0.3403
  0.3403  0.3267  0.2172  0.1422  0.1141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12921.01115895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       753.34399526
  PAW double counting   =    513447.45257276  -513776.03131277
  entropy T*S    EENTRO =        -0.04695973
  eigenvalues    EBANDS =     -2120.64400802
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       102.04117259 eV

  energy without entropy =      102.08813232  energy(sigma->0) =      102.05682584


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




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



 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.1832285E-01  (-0.2965689E-01)
 number of electron     170.0000283 magnetization 
 augmentation part       51.8834341 magnetization 

 Broyden mixing:
  rms(total) = 0.42360E+00    rms(broyden)= 0.42320E+00
  rms(prec ) = 0.52252E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7028
  2.9169  1.0869  1.0869  1.0332  1.0332  0.7339  0.7339  0.3677  0.3677  0.3796
  0.3796  0.3725  0.2795  0.2176  0.1422  0.1140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12921.32554979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       753.43452117
  PAW double counting   =    522280.88467589  -522609.62461304
  entropy T*S    EENTRO =        -0.04287710
  eigenvalues    EBANDS =     -2120.24470574
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       102.05949544 eV

  energy without entropy =      102.10237254  energy(sigma->0) =      102.07378781


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




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



 eigenvalue-minimisations  :  1356
 total energy-change (2. order) : 0.3939835E-01  (-0.2640660E-01)
 number of electron     170.0000281 magnetization 
 augmentation part       51.8558883 magnetization 

 Broyden mixing:
  rms(total) = 0.20496E+00    rms(broyden)= 0.20385E+00
  rms(prec ) = 0.21867E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7174
  3.0003  1.1655  1.1655  1.0421  1.0421  0.8678  0.6954  0.6954  0.3677  0.3677
  0.3859  0.3494  0.3494  0.1422  0.2180  0.2278  0.1140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12920.28870760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       753.38088449
  PAW double counting   =    521950.46202606  -522279.08634159
  entropy T*S    EENTRO =        -0.04541803
  eigenvalues    EBANDS =     -2121.30159359
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       102.09889379 eV

  energy without entropy =      102.14431182  energy(sigma->0) =      102.11403313


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




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



 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.3175770E-02  (-0.2165460E-02)
 number of electron     170.0000278 magnetization 
 augmentation part       51.8506333 magnetization 

 Broyden mixing:
  rms(total) = 0.72201E-01    rms(broyden)= 0.71992E-01
  rms(prec ) = 0.81782E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7339
  2.9148  1.2974  1.2974  1.1718  0.9855  0.9855  0.6742  0.6742  0.6465  0.3676
  0.3676  0.3903  0.3609  0.3609  0.1422  0.2176  0.2421  0.1140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12920.43618313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       753.41267917
  PAW double counting   =    523947.31906223  -524275.84762176
  entropy T*S    EENTRO =        -0.04353140
  eigenvalues    EBANDS =     -2121.28673113
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       102.09571802 eV

  energy without entropy =      102.13924942  energy(sigma->0) =      102.11022849


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




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



 eigenvalue-minimisations  :  1548
 total energy-change (2. order) :-0.3274696E-02  (-0.1775626E-02)
 number of electron     170.0000282 magnetization 
 augmentation part       51.8604461 magnetization 

 Broyden mixing:
  rms(total) = 0.11170E+00    rms(broyden)= 0.11153E+00
  rms(prec ) = 0.13286E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7375
  2.8547  1.6107  1.0923  1.0923  1.0204  0.9711  0.9711  0.7086  0.7086  0.3678
  0.3678  0.4068  0.4068  0.3602  0.3602  0.1422  0.2175  0.2398  0.1140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12922.19816040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       753.44482343
  PAW double counting   =    524009.38344855  -524337.75209300
  entropy T*S    EENTRO =        -0.04782495
  eigenvalues    EBANDS =     -2119.71579436
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       102.09244332 eV

  energy without entropy =      102.14026828  energy(sigma->0) =      102.10838498


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




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



 eigenvalue-minimisations  :  1452
 total energy-change (2. order) : 0.2820359E-02  (-0.8401011E-03)
 number of electron     170.0000280 magnetization 
 augmentation part       51.8368555 magnetization 

 Broyden mixing:
  rms(total) = 0.10490E+00    rms(broyden)= 0.10482E+00
  rms(prec ) = 0.14531E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  2.6315  2.3228  1.1412  1.1412  1.0581  1.0581  0.7099  0.7099  0.7099  0.7099
  0.3678  0.3678  0.3633  0.3633  0.3810  0.3810  0.1422  0.2175  0.2421  0.1140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.57168661
  Ewald energy   TEWEN  =     -3049.86245305
  -Hartree energ DENC   =    -12922.62134067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       753.48586438
  PAW double counting   =    523773.37732620  -524101.55179907
  entropy T*S    EENTRO =        -0.04260960
  eigenvalues    EBANDS =     -2119.53022161
  atomic energy  EATOM  =     17435.26881048
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       102.09526368 eV

  energy without entropy =      102.13787328  energy(sigma->0) =      102.10946688


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




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