[CPMD-list] USPP

[Ari.P.Seitsonen at iki.fi]

Dear Bala,

>    We are trying to learn the ropes on the construction and usage of 
> PPs. Specifically, we are interested in constructing the Vanderbilt
> USPP to study CO_{2}, with the BLYP exchange/correlation functional.
> 
>    Can we mix the PPs of the elements? i.e., Can we use ultrasoft 
> PPs (with BLYP) for oxygen, and C_MT_GIA_BLYP (that came with the CPMD 
> PPLIB) for carbon?
> 
>   I realize that this question has some doubts on the USPP code as well,
> but I do not know of any mailing list for that. Hope this cross-posting
> in the cpmd-list is ok.

One can freely mix the different kinds of pseudo potentials.

    Greetings from cool Zurich,

       apsi

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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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