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INput file for Bi2Se3 Date: 2014/11/24 18:20 Name: ANANT   <avterminator@gmail.com> Hey does anyone have file of Bi2Se3 ?I have tries but its not working.

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Re: INput file for Bi2Se3 ( No.1 ) Date: 2014/11/24 20:12 Name: Artem Pulkin  <artem.pulkin@epfl.ch> This one should be a good starting point. System.Name sbse Species.Number 2 <Definition.of.Atomic.Species bi Bi8.0-s2p2d2 Bi_PBE13 se Se7.0-s2p2d1 Se_PBE13 Definition.of.Atomic.Species> Atoms.UnitVectors.Unit Ang <Atoms.UnitVectors -2.069 -1.19453771 9.54666667 2.069 -1.19453771 9.54666667 0.000 2.38907541 9.54666667 Atoms.UnitVectors> Atoms.Number 5 Atoms.SpeciesAndCoordinates.Unit frac <Atoms.SpeciesAndCoordinates 1 se 0.000 0.000 0.000 3.0 3.0 2 sb 0.399 0.399 0.399 7.5 7.5 3 sb -0.399 -0.399 -0.399 7.5 7.5 4 se 0.206 0.206 0.206 3.0 3.0 5 se -0.206 -0.206 -0.206 3.0 3.0 Atoms.SpeciesAndCoordinates> scf.XcType GGA-PBE scf.SpinPolarization nc scf.ElectronicTemperature 300.0 scf.energycutoff 300.0 scf.maxIter 1000 scf.EigenvalueSolver band scf.Kgrid 2 2 2 scf.Mixing.Type rmm-diisk scf.Mixing.History 10 scf.criterion 1.0e-10 scf.spinorbit.coupling on

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