Hi everybody,
I am working on the optical caculation of monolayer graphene.
I have ever heard ,in siesta calculation,the parameter----permeability μ is
set 1 in default. Is it true?
Then if I want to accurately calculate the permeability of monolayer
graphene as a function of frequency(w), how should I set the input file.
Here is the input file I used before.
BR!
SystemName Graphene optical
SystemLabel Graphene-optical
NumberOfAtoms 2
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
%block PAO.BasisSizes
C DZP
%endblock PAO.BasisSizes
PAO.EnergyShift 250 meV
LatticeConstant 2.46 Ang
%block LatticeVectors
0.866 0.500 0.000
0.866 -0.500 0.500
0.000 0.000 10.000
%endblock LatticeVectors
%block kgrid_Monkhorst_Pack
200 0 0 0.
0 200 0 0.
0 0 1 0.
%endblock kgrid_Monkhorst_Pack
MeshCutoff 200.0 Ry
MaxSCFIterations 50
DM.MixingWeight 0.3
DM.NumberPulay 3
DM.Tolerance 1.d-4
DM.UseSaveDM .true.
SolutionMethod diagon
ElectronicTemperature 25 meV
MD.TypeOfRun Verlet
MD.NumCGsteps 550
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.01 eV/Ang
#it is changed from 0.04 to 0.01
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1
1.42 0.000 0.000 1
%endblock AtomicCoordinatesAndAtomicSpecies
BandLinesScale pi/a
%block BandLines
1 0.0000 0.000 0.0000 \Gamma
70 1.1547005 0.000 0.0000 \M
40 1.1547005 0.666667 0.000 \K
80 0.000 0.0000 0.0000 \Gamma
%endblock BandLines
OpticalCalculation .true.
%block Optical.Mesh
50 50 50
%endblock Optical.Mesh
Optical.OffsetMesh .true.
Optical.PolarizationType polarized
%block Optical.Vector
1.0 1.0 0.0
%endblock Optical.Vector
Optical.Broaden 0.1 eV
Optical.EnergyMaximum 4.0 eV
Optical.EnergyMinimum 0.0 eV
