Perhaps other users, who are more experienced with hybrid functions and wien2wannier can add a comment.
There are two hypes of hybrids: onsite and full (Sec. 4.5.7 and 4.5.8 of the UG). From BerryPI perspective, you can probably do the onsite hybrid functional the same way as the orbital potential (LDA+U). The flow of "runsp_lapw -eece" looks similar to "runsp_lapw -orb". Regarding the “full” hybrid mode, there is no direct way to invoke “-hf” switch in BerryPI. Neither "x w2w [-up/-dn -c -so -p]” has such an option. My understanding is that *.vectorhf needs to be analyzed instead of the *.vector file. Do both files have the same structure? If yes, will w2w be able to read *.vectorhf the same way as *.vector? I do not know. Oleg > On Oct 14, 2015, at 06:58, nilofar hadaeghi <n.hadae...@gmail.com> wrote: > > Dear all, > I am wondering whether I am allowed to use BerryPI code for the > calculations done by hybrid functional(specially B3LYP and B3PW91) or not and > if it is going to what the suitable switch is! Would you please help me?! > Best regards, > _______________________________________________ > 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
