Dear siesta users,
i want to plot the curve of DOS and total energy of Graphene but i can not use
eig2dos program,please guid me
my another question is about kgrid_Monkhorst_Pack?I read manual,but i can not
understand,can anyone explain about it?
please help me,
thanks in advance,
Reyhaneh
here is the input file:
SystemLabel graphene
NumberOfAtoms 2
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
PAO.Basis <basis.fdf
%block kgrid_Monkhorst_Pack
10 0 0 0.5
0 10 0 0.5
0 0 1 0.5
%endblock kgrid_Monkhorst_Pack
MeshCutoff 210. Ry
LatticeConstant 2.45778 Ang
%block LatticeVectors
1.00000 0.000000 0.00000
0.50000 0.866025 0.00000
0.00000 0.000000 10.00000
%endblock LatticeVectors
AtomicCoordinatesFormat ScaledByLatticeVectors
%block AtomicCoordinatesAndAtomicSpecies
0.3333333 0.3333333 0.000000 1
0.6666667 0.6666667 0.000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
SpinPolarized false
xc.functional LDA
xc.authors CA
SolutionMethod diagon
MaxSCFIterations 200
DM.MixingWeight 0.20
DM.Tolerance 1.d-5
DM.NumberPulay 4
ElectronicTemperature 300 K
DM.UseSaveDM true
UseSaveData true
WriteMullikenPop 1
%block BandLines
1 1.000000 0.577350 0.0000 M
25 0.000000 0.000000 0.0000 \Gamma
20 0.666667 1.154700 0.0000 K
10 1.000000 0.577350 0.0000 M
%endblock BandLines
