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


_______________________________________________
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

Reply via email to