Dear all
I have a problem when I want to calculate dielctric for two dimention
systems.
We have to define a supercell and consider a vaccume above slab.
I calculated dielectric constant for to direction x and z (in plane (x,y)
and out plane (z)) for monolayer of graphene and hBN. My resuts are corrcet
for in plane but for out plane are mistake.
here is my fdf file. Is there any poin about it?
What is my mistake?
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 0.0
0 80 0 0.0
0 0 1 0.0
%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 LDA
XC.authors CA
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
