[Wien] it possible to apply first DFT+U and then mBJ+U?

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Sun Nov 27 16:19:52 CET 2016


Dear experts
I did a calculation for hexagonal AgAlO2 and found that if I do first PBE+U
and then apply mBJ+ U, it give smart band gap value which is very close to
experimental band gap.

But I do not know whether we can apply this U twice or not.
The DFT+U calculation underestimates and only mBJ slightly overestimate the
experimental band gap for this system.

I did the calculation for -ec 0.00001 -cc 0.0002 -fc 2 (setrmt -r 5).

Any comment will be helpful.

Sincerely
Bhamu
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