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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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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