[Wien] Help about mBJ

[tran at theochem.tuwien.ac.at]

Hi,

What is the value of :GAP in case.scf of the two calculations?
What do you mean with "GGA+mBJ"?

On Wednesday 2017-03-29 12:43, hüsnü kara wrote:

>Date: Wed, 29 Mar 2017 12:43:18
>From: hüsnü kara <husnukara34 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] Help about mBJ
>
>
>Dear Wien Users,
>
>I study on magnetic quaternary-Heusler alloys. I did band structure calculations with GGA and GGA+mBJ approximations. I concluded that bandgaps with GGA+mBJ are smaller than ones with GGA. So could I tell that GGA+mBJ approximation is not appopriate for
>quaternary-Heusler alloys?
>
>Best Regards,
>
>Hüsnü Kara
>
>
>---
>
>