Dear All, I'm new to siesta and I am looking to get E-k diagram of monolayer MoS2, the program is running but in the output I'm getting constant energy lines in the band diagram (only a set of parallel lines !!!)
could you guys tell me what is the problem? Given below is my fdf file ######################################### SystemName Molybdenum Disulfide Monolayer SystemLabel MoS2 NumberOfAtoms 3 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 42 Mo 2 16 S %endblock ChemicalSpeciesLabel PAO.Basis.Type NODES PAO.Basis splitgauss PAO.BasisSize DZP MeshCutoff 150 Ry LatticeConstant 3.1604 Ang LatticeVectorsFormat Ang %block LatticeVectors 1.58000000 -2.73664028 0.00000000 1.58000000 2.73664028 0.00000000 0.00000000 0.00000000 12.29000000 %endblock LatticeVectors AtomicCoordinatesFormat ScaledCartesian %block AtomicCoordinatesAndAtomicSpecies 0.33333333 0.66666667 0.25000000 1 0.33333333 0.66666667 0.62000000 2 0.33333333 0.66666667 -0.12000000 2 %endblock AtomicCoordinatesAndAtomicSpecies SpinPolarized false xc.functional GGA xc.authors PBE 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 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
