Dear All,
considering the fact that WC is a PBE reparametrization, I wonder
if calculations including both pseudopotentials (WC and PBE) are totally
wrong.
What I am doing is some molecular anchoring on top of TiO2 surfaces.
I found extremely reliable WC pseudos for Ti (with 10e in the valence) and
O, but for C, H, and S I found only the standard PBE ones.
Of course, I am aware about the fact that if they were all WC or all PBE
things would be better, but anyway I would like to receive your feedback
and maybe experience in mixing the two parametrization in the same
calculation.
Thanks a lot,
Giacomo
--
* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
* Giacomo Giorgi *
* Assistant Professor *
* Research Center for Advanced Science and Technology (RCAST), *
* The University of Tokyo *
* 4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan *
* tel./fax: +81 3 5452 5442 *
* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
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