[Pw_forum] where I can find BLYP USPP for Ru?

[yavar pour azar]

Dear Prof. Giannozzi

I am so sorry for bad explanation of my problem. I mistook blyp for b3lyp (
"hybrid functionals")

thanks for your consideration and your time.

Bests.







On Thu, Jul 12, 2012 at 1:57 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Jul 12, 2012, at 10:52 , yavar pour azar wrote:
>
> > I want to use US.PP, generated by blyp functional for Ru.
> > But according to "Notes on pseudopotential generation" by
> > prf. Giannozzi, this functionals are not allowed in atomic code.
>
> not sure what version of my notes you are referring to. In any case,
> this is not (or no longer) true.
>
> > anyone can help me to find or generate such pseudopotential for Ru
> > arom?
>
> standard answer apply: go to the QE web site, under "Pseudopotentials".
> You can find a lot of pointers there
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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