[Wien] mBJ+SOC

[Wahid Kamal]

Thank you very much

Le mar. 14 sept. 2021 à 19:39, Tran, Fabien <fabien.tran at tuwien.ac.at> a
écrit :

> 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).
>
>
> ------------------------------
> *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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