Maybe you should use the mBJ potential (available form WIEN2k_10 on). Am 02.05.2011 09:52, schrieb TUX naughty: > Hello Dear Wien2k user; > > I'm working on AlxGa1-xAs using WIEN2k_09 code. I couldn't have obtained > correct band gap in the indirect region. I replaced Ga -in a supercell that > is based on GaAs- with Al in > alloy but with GGA approximation I couldn't find an indirect gap. Then I've > applied Engel-Vosko approximation but I've got a indirect gap in the Gamma-R > direction that was > supposed to be in the L-Gamma-R direction. I don't know where my mistake is?! > > > I would appreciate any help on this, > > Thanks > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------