Copper pseudopotential

Francesco francesc... at gmail.com
Fri Oct 10 08:22:43 UTC 2008


and what about basis set?
I mean, could I use a xc functional i.e. blyp, a pseudopotential ,made
up for blyp and a basis set optimized for pade?

Thanks for the really fast reply
Francesco

On Oct 10, 10:19 am, Laino Teodoro <teodor... at gmail.com> wrote:
> Ciao Francesco,
>
> have a look at the page of Paolo Giannozzi:
>
> http://www.fisica.uniud.it/~giannozz/software.html
>
> you will find  a fully detailed explanation on how to do pseudo-
> potentials.
> Anyway... there are few for coppers (of course I would test them  
> carefully before
> using for production) in tests/QS/POTENTIAL.
>
> Teo
>
> On 10 Oct 2008, at 10:15, Francesco wrote:
>
>
>
> >  Hi to all,
> > I am studying a system with copper, and I'm searching for a
> > pseudopotential
> >  apart of PADE (i.e. BLYP or PBE). Has anyone done it or, there's a
> > recipe to try to make
> > it  myself ?
>
> >  Thanks in advance,
> >  Francesco


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