Dear A. Sengupta, There is no command *LatticeVectorsFormat *so your lattice vectors are scaled by the lattice constant. If you set *LatticeConstant 1.0 Ang *your structure should be correct. Also I think you should center your MoS in the cell (in the z-direction) to match your specification in BandLines.
Best Regards Henrik 2012/10/2 Amretashis Sengupta <[email protected]> > > Hi, > > I am looking to simulate monolayer MoS2 based transistors using SIESTA > code using the parameters mentioned in most standard DFT paper but getting > awful results (constant band energies, no dispersion in the Gamma-M-K-Gamma > directions etc. while other software like QuantumWise ATK are working fine > with these very parameters and giving good dispersion relations [file > attached]), I have tried the SIESTA mailing list but couldn't get > solutions. Could you guys kindly take a look at my SIESTA fdf code below > and help me out as to where I'm going wrong > > ----------------------------------------------------------- > 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 > > %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 > > ------------------------------------------ > > > Thanks in advance > > A. Sengupta > > > > <http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle?> > Follow *Rediff Deal ho > jaye!<http://track.rediff.com/click?url=___http://dealhojaye.rediff.com?sc_cid=rediffmailsignature___&cmp=signature&lnk=rediffmailsignature&newservice=deals> > * to get exciting offers in your city everyday.
