As I said before:
The first question is: why is LDA+mBJ and PBE#mBJ not identical ??
What is :DIS of all your calculations ?
My guess is that they are not converged (just 40 default iterations,
just default convergence ?)
We do not know enough about your compound (except that it contains Bi),
Dear Dr. Blaha,
1. Case: I get 4.85 eV for LDA and then MBJ without SO (4.77 eV with SO)
2. Case: I get 4.74 eV for PBE and then MBJ without SO (4.79 eV with SO)
In the 1. case band gap decreases with SO, but in the 2. case band gap
increases.
I use Emax=5 eV for both calculations.
As far as I
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