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 on behalf of Dr. K. C.
Bhamu
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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