[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…

Performance of the modified Becke-Johnson potential for semiconductors

Abstract Very recently, in the 2011 version of the wien2k code, the long-standing shortcoming of the codes based on density functional theor…

Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation

Abstract: The semi-local Becke-Johnson (BJ) exchange-correlation potential and its modified form proposed by Tran and Blaha (TB-mBJ) have at…

Another Procedure to calculate the Band Structure using the mbj+U+SO method

This is another procedure used by our colleague George Yumnam to calculate the band structure using the mBJ+U+SO method: init_lapw (with …

[Wien] Regarding mBJ- GGA calculation

Vijeta Singh Sun, 14 Jun 2015 05:44:38 -0700 Dear WIEN2k users I am using WIEN2k 13.1 version. I have some doubts regarding mBJ- GGA calculation…

The band gap problem: the accuracy of the Wien2k code confronted.

Abstract: This paper is a continuation of our detailed study [Phys. Rev. B 86, 195106 (2012)] of the performance of the recently proposed modifi…

How to calculate the band gap using the TB-mBJ method

We will do the calculation of the exercice 05 in the link below: http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_…