Dear Prof. Tran,
First of all, thank you very much for your help.
Unfortunately, mBJ at the PBEsol geometry did not solve my problem.
Despite of giving me structural parameters between the LDA and PBE results,
mBJ with PBEsol at the PBEsol geometry gave me a gap of 1.82 eV at M (CBM)
for
Dear Prof. Tran,
Thank you for your comments !!
Yes, mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry.
The experimental gap is around 2.1 eV and I got this value with mBJ +
LDA but with the CBM at M.
When using mBJ + PBE, I get a direct gap of ~ 1.8 eV. Well, I agree that
it
Hi,
If mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry, then you
could try mBJ at the PBEsol geometry.
But anyway, what do you mean by "good" or "not good"? What is the
disagreement between mBJ and experiment?
F. Tran
On Wednesday 2016-05-25 15:13, Luis Ogando wrote:
Date: Wed, 25
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