Yes, I'm using recent v14.2.
On 2/6/15, t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> wrote: > Are you using a wien2k version which is recent enough to allow keywords > (instead of numbers) in case.in0? > > On Fri, 6 Feb 2015, Martin Gmitra wrote: > >> 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 >> > _______________________________________________ > 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