hi, read last directions as ML not AL.... s.auluck > 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 > ....................................................................... > ~ >
....................................................................... 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 ....................................................................... ~
