[Wien] new mBJ parameters (PHYSICAL REVIEW B99, 035139 (2019))

[Tran, Fabien]

Hi,

Don't use these parameters with WIEN2k, because they were

proposed to be used with pseudo-potentials codes and are not adapted

for all-electron codes like WIEN2k. If you want to study perovskites, then

use the parameters of Jishi et al. (option 4) that you already know.


FT


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
Sent: Friday, November 8, 2019 1:36 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] new mBJ parameters (PHYSICAL REVIEW B99, 035139 (2019))

Dear Dr. Tran,

I found a RRB paper [1] where the authors have re-parameterized the c parameter.

cfit=2.2507?0.03376L (L=0 for 3D systems).

As we need A,B,e and c to do a mBJ calculation.
Could you please estimate and tell us (or add one more mBJ option in Wien2K) the values of above parameters from this paper?
[1]. https://journals.aps.org/prb/pdf/10.1103/PhysRevB.99.035139

regards
Bhamu

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