hi, you are plotting bands in the Gamma-K-M plane....so you have flat bands... this seems to indicate that your c axis is big enough... plot bands in A-L-H plane....you will again get flat bands... now try Gamma-A, KH, AL directions....now you will see dispersion. s.auluck
> 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 > > > > > > > > ....................................................................... Prof. Sushil Auluck Phone:+91-512-6797092/6148 Department of Physics +91-512-6798177(Home) Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 (UP) Fax :+91-512-6790914 India E-mail:[email protected] ...............................................:[email protected] http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html ....................................................................... ~
