Dear all
I want to calculate the optical properties of monolayer graphene. My result
for the dielectric constan (epsilon_real and epsilon_imag ) in the
x-direction is correct but when direction is set the z-direction, the
result are incorrect.
I wonde if somebody of you can help me.
My fdf file is listed as follow:
SystemName graphene
SystemLabel C
NumberOfAtoms 2
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeParameters
2.42 2.42 10.0 90. 90. 120. # (could be 120. instead of 60.)
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.3333 0.6666 0.0000 1
0.6666 0.3333 0.0000 1
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
80 0 0 0.5
0 80 0 0.5
%endblock kgrid_Monkhorst_Pack
DM.Tolerance 10-6
DM.Require.Energy.Convergence true
DM.Energy.Tolerance 10-6 eV
DM.Require.Harris.Convergence true
DM.Harris.Tolerance 10-6 eV
MeshCutoff 400 Ry
PAO.EnergyShift 0.01 Ry
XC.functional GGA
XC.authors PBE
OpticalCalculation true
Optical.EnergyMinimum 0.0 eV
Optical.EnergyMaximum 40.0 eV
%block Optical.Vector
0.0 0.0 1.0
%endblock Optical.Vector
Optical.PolarizationType polarized
Optical.Broaden 0.1 eV
%block Optical.Mesh
150 150 50
%endblock Optical.Mesh
