Dear Prof. Tran, Thank you for your comments !! Yes, mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry.
The experimental gap is around 2.1 eV and I got this value with mBJ + LDA but with the CBM at M. When using mBJ + PBE, I get a direct gap of ~ 1.8 eV. Well, I agree that it is not so bad, but after the change to an indirect gap with mBJ+LDA, I am a little worried about what happens to the other symmetry points. Thank you again. All the best, Luis 2016-05-25 10:52 GMT-03:00 <t...@theochem.tuwien.ac.at>: > Hi, > > If mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry, then you > could try mBJ at the PBEsol geometry. > > But anyway, what do you mean by "good" or "not good"? What is the > disagreement between mBJ and experiment? > > F. Tran > > On Wednesday 2016-05-25 15:13, Luis Ogando wrote: > > Date: Wed, 25 May 2016 15:13:40 >> From: Luis Ogando <lcoda...@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] GaP wurtzite >> >> >> Dear Wien2k community, >> >> I have calculated the band structure of GaP in the wurtzite phase with >> PBE and LDA. After the cell optimization with the correspondent XC >> potential, I got a direct gap structure with underestimated gap value. >> The direct gap result is the expected one ( >> dx.doi.org/10.1021/nl304723c | Nano Lett. 2013, 13, 1559−1563 ) and, in >> order to improve the gap value, I calculated the band structure with mBJ >> (P-semiconductor). >> When I use mBJ + LDA I got a very good value for the gap, but it >> becomes indirect (CBM at M). When I use mBJ + PBE, the gap keeps direct, >> but its value is not that good. >> Well, I would appreciate if someone could give me any suggestion about >> how to get a good gap without changing its "character". >> All the best, >> Luis >> >> >> > _______________________________________________ > 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 > >
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