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:
Cu2O is a special case for which mBJ and GGA+U are not really
better than GGA.
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 <email@example.com>
To: "firstname.lastname@example.org" <email@example.com>
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.
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