Dear SIESTA User,

I calculated the band structure of InBi  you will find below the .fdf file,
but I did not find the same band gap value with a big difference.

We need to find 0.16 eV, but I found a value of 1 eV.

I do not know why, is it the pseudo potential something else.

Thanks in advance!

Koussai LAZAAR

LOMA -Bordeaux

----fdf----

SystemName  InBi
SystemLabel   InBi

NumberOfSpecies 2
NumberOfAtoms   2

%block ChemicalSpeciesLabel
 1    49  In
 2    83  Bi
%endblock ChemicalSpeciesLabel

PAO.BasisSize   DZP

XC.functional         GGA
XC.authors              PBE
DM.MixingWeight        0.150
DM.Tolerance                1.d-4
DM.NumberPulay          4     # Number of SCF steps between pulay mixing

LatticeConstant  1.00000 Ang

%block LatticeVectors
      4.1626446988344377   -2.4033129584841770    0.0000000000000002
      4.1626446988344377    2.4033129584841770    0.0000000000000001
      0.0000000000000001    0.0000000000000000    21.1097648927010901
%endblock LatticeVectors

AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
  0.9999993390164548  0.9999993390164548  0.0024314184060663  1 #In
  0.3333339943168809  0.3333339943168809  0.0426669359539340  2 #Bi
%endblock AtomicCoordinatesAndAtomicSpecies

%block kgrid_Monkhorst_Pack
  16  0    0    0.
  0   16   0    0.
  0   0    1    0.
%endblock kgrid_Monkhorst_Pack

%block ProjectedDensityOfStates
-30.00 30.00 0.100 2000 eV
%endblock ProjectedDensityOfStates

BandLinesScale    ReciprocalLatticeVectors
%block BandLines
1   0.666667   1.154700  0.0000   K
30  0.000000   0.000000  0.0000   \Gamma
25  1.000000   0.577350  0.0000   M
25  0.666667   1.154700  0.0000   K
%endblock BandLines

Responder a