I don't understand. In a previous email you mentioned an experimental gap of 0.1 eV, and now you want to approach 1 eV. So, what is the experimental value?
FT On Wednesday 2016-11-23 12:40, Abderrahmane Reggad wrote:
Date: Wed, 23 Nov 2016 12:40:55 From: Abderrahmane Reggad <jazai...@gmail.com> 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: Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods To Prof Tran Since the unmodified version of Beck-Johnson allows me to get 0.06 ev which corresponds to the value of C parameter equal to the unity (01). I think that to increase of this value would improve the gap value to 1 ev. The question is: Which value for C parameter shall I use to get this gap value? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie
_______________________________________________ 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
