Hi, What do you mean by 1 eV? Does it mean that all gaps are at exactly 1.0 eV or in a range like 0.5-1.5 eV?
You can compare your results with those in these two articles: https://publik.tuwien.ac.at/files/PubDat_197400.pdf https://publik.tuwien.ac.at/files/PubDat_197196.pdf Cu2O is a special case for which mBJ and GGA+U are not really better than GGA. FT On Friday 2017-08-18 21:42, halim said wrote:
Date: Fri, 18 Aug 2017 21:42:24 From: halim said <halim_sai...@yahoo.fr> 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] problem of energy gap within mBJ Dear Professor Peter Blaha, Tran and Wien2k users, I have computed the energy gap for Cu2O by using GGA, mBJ, and GGA+U, I got same energy gap of 1 eV. In principle by using mBJ, the energy gap should be increased close to expermimental value around 2 eV. Why mBJ is giving same value as GGA and it is not improved? even I tried GGA+U and the same problem and no thing was changed for all approximations. I would be thankful for your suggestion and answer to solve the problem. Sincerely yours, Halim Said
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