But you should have a good reason why you do this !!!!
mBJ potentials are a priori NOT GOOD DFT ground state potentials and for
most materials PBE-GGA will give a better electron density than mBJ.
There are a few exceptions, eg. when PBE gives you a metal, but mBJ an
insulator leading to some reoccupation of certain orbitals and thus to a
modified electron density.
On 07/04/2017 01:41 PM, t...@theochem.tuwien.ac.at wrote:
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 <shastri1...@gmail.com>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: wien@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.
_______________________________________________
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
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
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
