Dear Peter, Thanks for your answer. Could you please give me a starting hint how to couple mBJ with PBE correlation instead LDA (I do not see any "flag", needed code modification)?
Best regards, Martin Gmitra Uni Regensburg On 2/6/15, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Hi, > > Sorry, I have no idea what the SO splitting of those previous > calculations has been. > > In order to get an estimate, compare the partial charges of those > splitted states. If there is a slight change in hybridization with > slightly modified s,p,d character of the two atoms, it may explain the > modified SO splitting. > > I'm also not sure at all if the character of the bands using mBJ is > better than in PBE, in fact I doubt it a little bit. > > Eventually you could play with correlation, i.e. couple mBJ exchange > with PBE correlation instead of LDA. > > Am 05.02.2015 um 21:46 schrieb Martin Gmitra: >> 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 >> > > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > _______________________________________________ > 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 > -- Martin Gmitra Institute for Theoretical Physics University Regensburg 93040 Regensburg Germany _______________________________________________ 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