Hi could any of you help me debug my code for band-gap of MoS2 monolayer? I have put the values of symmetry points for standard hexagonal Lattice but in bands.dat I end up with straight lines (no dispersion) , I am puzzled as to what is going wrong???
The SIESTA installation is working fine with graphene for the same symmetry points but I don't get what is wrong with MoS2? given below is my fdf code... ***************************************************** SystemName Molybdenum Disulfide Monolayer SystemLabel MoS2 NumberOfAtoms 3 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 42 Mo 2 16 S %endblock ChemicalSpeciesLabel MeshCutoff 201 Ry LatticeConstant 3.1604 Ang LatticeVectorsFormat Ang %block LatticeVectors 1.580200 -2.736987 0.000000 1.580200 2.736987 0.000000 0.000000 0.000000 12.295000 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 1.580200 0.9123289 3.073750 1 1.580200 -0.9123289 1.586055 2 1.580200 -0.9123289 4.561445 2 %endblock AtomicCoordinatesAndAtomicSpecies SpinPolarized false xc.functional LDA xc.authors CA SolutionMethod diagon MaxSCFIterations 50 DM.MixingWeight 0.20 DM.Tolerance 1.d-5 DM.NumberPulay 4 ElectronicTemperature 300 K DM.UseSaveDM true UseSaveData true WriteMullikenPop 1 WriteCoorXmol true WriteCoorCerius true %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 ****************************** Thanks in advance. ASG
