Hi, No it is not possible. The calculation of ELF (in lapw0) should in principle be done only after a PBE calculation. If another functional (e.g., PBE+U) is used, then ELF will be incorrectly calculated (but it is difficult to say how wrong it will be).
FT On Wednesday 2018-06-06 11:12, Bon, Marta wrote:
Date: Wed, 6 Jun 2018 11:12:47 From: "Bon, Marta" <marta....@empa.ch> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] ELF calculation Dear Wien2k users and developers, I would like to calculate the electron localization function (ELF), after having performed a PBE+U calculation with Wien2k. Is it possible (with lapw0)? If yes, can someone show me the case.in0 file for that? Thank you very much Marta
_______________________________________________ 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
