[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)
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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Tran, Fabien Tue, 14 Sep 2021 11:39:19 -0700

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).

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21336.html