Thank you very much for your help! Best regards, Marcelo
> On 21 Jul 2017, at 15:58, t...@theochem.tuwien.ac.at wrote: > > Hi, > > mBJ was made to be good for band gaps only, such that there is > no reason to expect better results than PBE for other properties > like EFG. So, in a publication this would justify to consider the EFG > from PBE instead of mBJ. > > FT > > On Friday 2017-07-21 16:45, Marcelo Barbosa wrote: > >> Date: Fri, 21 Jul 2017 16:45:21 >> From: Marcelo Barbosa <marcelo.b.barb...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> Subject: [Wien] PBE vs mBJ >> >> Dear Sirs, >> >> I’m interested in simulating the EFG at impurity sites in wide band gap >> semiconductors and their impact in the density of states. >> I’ve been using the PBE functional to optimize the structure but then I used >> to mBJ potential to get a better band gap and density of states. >> However, the EFG values change considerably from PBE to mBJ, being the PBE >> results the ones closer to the experimental values. >> Therefore, I would like to ask if I can consider the EFG values from PBE and >> the density of states from mBJ or if this is not a good approach. >> >> Thank you very much. >> >> Best regards, >> Marcelo >> >> _______________________________________________ >> 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 _______________________________________________ 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
