[Wien] mBJ+SOC

[Tran, Fabien]

Both ways should in principle lead to exactly the same results, except maybe for systems like FeO with multiple low energy local minima.

May?be the first way would in total require less iterations, since only one mBJ calculation is needed (mBJ converges faster than PBE).


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From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Wahid Kamal <kamal.wahhid at gmail.com>
Sent: Tuesday, September 14, 2021 8:15 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] mBJ+SOC

Dear Wien2k users,
For mBJ+SOC calculation, should I start with a SOC calculation (with PBE) and then I continue with mBJ (init_mbj and scf with -so) or else I have to start with an scf with mBJ (without SOC) then I continue with SOC (init_so)?
Thank you
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