[Wien] mBJ+SOC

Wahid Kamal Tue, 14 Sep 2021 11:15:56 -0700 Dear Wien2k users, For mBJ+SOC calculation, should I start with a SOC calculation (with PBE) an…

How to calcuate the Band Structure with TB-mBJ method using wien2k (command + gui)

Calculating the band gap using tb-mbj and the full hybrid method YS-PBE0

We will take the example of MgO Reference   http://susi.theochem.tuwien.ac.at/events/ws2017/notes/tutorial-mBJ-hybrid-DFT.pdf    -----------…

Different parametrizations in the mBJ method

There are 4 parametrizations in the mBJ method. First parametrization: Unmodified version of Beck-Johnson Recently, Becke and Johnson15 (BJ)…

Improving the modified Becke-Johnson exchange potential

David Koller, Fabien Tran, and Peter Blaha Phys. Rev. B 85, 155109 – Published 5 April 2012   The modified Becke-Johnson exchange potential [F.…

The modified Becke-Johnson potential analyzed

Abstract Recently in the Wien2k code, the modified Becke-Johnson potential (mBJLDA) was implemented. As the authors  [Phys.Rev.Lett. 102, 226…

Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential.

Abstract A modified version of the exchange potential proposed by Becke and Johnson [J. Chem. Phys. 124, 221101 (2006)10.1063/1.2213970] is t…

C-parameter in mbj calculation (from wien mailing list)

david yang Fri, 19 Sep 2014 03:43:02 -0700   Dear Prof. Blaha and WiEN2K users, I am trying to correct bandgap of a semiconductor by using mb…

How to get accurate gap using mBJ (from wien mailing list)

tran Mon, 29 Feb 2016 09:41:07 -0800   The fundamental problem of DFT is to be an approximate method whatever is the xc functional/potentia…

The mbj method and the volume optimization (from wien mailing list)

These are some recommendations to do volume optimization with the method mBJ: 1.   Hello, When you use mBJ (number 28 in case.in0), the t…