Hi, Could anyone help me with the correct co-ordinates of MoS2 unit cell, i'm currently using the following fdf but it seems its not representing the unit cell properly (although in some other suites defining the molecule is enough)
could u help me sort this out ----------------------------------------------------------------------- SystemName Molybdenum Disulfide Monolayer SystemLabel MoS2 NumberOfAtoms 3 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 42 Mo 2 16 S %endblock ChemicalSpeciesLabel PAO.BasisSize DZP MeshCutoff 201 Ry %block kgrid_Monkhorst_Pack 16 0 0 0.5 0 16 0 0.5 0 0 1 0.5 %endblock kgrid_Monkhorst_Pack 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 ScaledByLatticeVectors %block AtomicCoordinatesAndAtomicSpecies 0.66667 0.33333 0.75000 1 0.33333 0.66667 0.62900 2 0.33333 0.66667 0.87100 2 %endblock AtomicCoordinatesAndAtomicSpecies SpinPolarized false xc.functional LDA xc.authors CA SolutionMethod diagon MaxSCFIterations 200 DM.MixingWeight 0.02 DM.Tolerance 1.d-5 DM.NumberPulay 4 ElectronicTemperature 300 K DM.UseSaveDM true UseSaveData true WriteMullikenPop 1 WriteCoorXmol true WriteCoorCerius true WriteDenchar true WriteWaveFunctions true BandLinesScale ReciprocalLatticeVectors %block BandLines 1 0.000000 0.000000 0.0000 \Gamma 75 0.00000 0.50000 0.0000 M 50 0.666667 0.66667 0.0000 K 75 0.000000 0.000000 0.0000 \Gamma %endblock BandLines
