[Wien] Comparison of total energy from mBJ calculations

[tran at theochem.tuwien.ac.at]

mBJ is only a potential and not an energy functional. By default, this
is LDA which is used for the energy. LDA is not the most accurate
functional for total energy, but you can use another functional for
the energy (still keeping mBJ for exchange potential and LDA for
correlation potential).

On Tuesday 2017-07-04 13:33, shivaprasad shastri wrote:

>Date: Tue, 4 Jul 2017 13:33:35
>From: shivaprasad shastri <shastri1992 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] Comparison of total energy from mBJ calculations
>
>Dear Prof. Peter Blaha,
>
>I am using mBJ exchange potential to perform calculations on Heusler
>compounds in Wien2k 16.1. My question is, Is it correct , for instance, to
>compare the total energies of ferromagnetic and anti-ferromagnetic state of
>the same compound to know the right ground state of the system.
>
>
>Thank you.
>
>
>
>
>
>Shivprasad Shastri
>Project Associate,
>School of Engineering,
>IIT Mandi.
>Himachal Pradesh.
>
>
>