Dear Martin Gmitra, Some time ago, we had some comments about this issue in the mailing list. Please, take a look at http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10697.html . Nevertheless, your specific questions should be answered by more experienced users/developers. All the best, Luis
2015-02-05 18:46 GMT-02:00 Martin Gmitra <martin.gmi...@gmail.com>: > Dear Wien2k developers, > > We are observing underestimating trend of spin-orbit coupling > splittings of Gamma_{15} bands in zinc-blende semiconductors. > > For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and > Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34 > eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c} > which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ > gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from > GW+SOC calculations [PRL 96, 086405]. > > In PRB 82, 205212 you present two implementations of mBJ, within > Wien2k and VASP. Could you please provide information whether both the > implementations provide the same spin-orbit splittings of Gamma_{15} > states? > > In case they are the same, which part of the Becke-Johnson approach > can be responsible for such a reduction? > > Best regards, > Martin Gmitra > Uni Regensburg > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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