[Pw_forum] Binding energy of Cu at CNT

[Paolo Giannozzi]

On Oct 22, 2011, at 19:25 , chengyu yang wrote:

> At first I used ultrasoft potential for both cu and cnt,
> but the result is about -1.6 ev, much different from
> around -0.1 ev in the literature.
>       Then I changed the potential to PAW potential,
> for that is what's used in the literature

you also changed from LDA to PBE. It's not a minor difference,
especially if the bonding is weak. Why don't you try a few
simpler systems to start with?

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222