[Pw_forum] is there a pseduo potential about the C Perdew-Burke-Ernzerhof (PBE) NC ?

[Wei Zhou]

thank you for your quickly reply in details ,It is very helpful for my work.
best wishes


2008/10/10, Stefano de Gironcoli <degironc at sissa.it>:
>
> Dear Wei Zhou,
>   please notice that you can mix NC and US pseudo-potentials in PWscf....
>   Iodine is an sp element in the forth row and it is likely to need an
> only moderate cutoff  (22 Ry in the paper by Brandon Wood and Nicola
> Marzari quoted in the "details" entry on the pseudo-potential web-page)
> ... Carbon is a first-row element that in the NC form would require
> significantly larger cut-offs  (50-60 Ry at least). With an ultrasoft
> pseudo-potential instead a cutoff of the order of 30 Ry is typically
> enough.
> There are several PBE US pseudo-potentials for Carbon in the
> pseudo-potential library.
>
> Hope this helps,
> stefano
>
> PS: Don't forget to test convergence of the calculation for your
> specific case.
> -
> Stefano de Gironcoli - SISSA and DEMOCRITOS
>
> Wei Zhou wrote:
> > dear all users
> >                     I want to do some calcuations about some
> > structures related to the element I and C ,however ,I only found one
> > element I pseudo potential in the pw pseudo potential libary ,which is
> > Perdew-Burke-Ernzerhof (PBE)  NC potential , and I cannot find the
> > corresponding pseudo potential C , would some one can help me give the
> > matching pseudo potential ? I  pseudo
> > potential or  Perdew-Burke-Ernzerhof (PBE)  NC carbon potential.
> > any help will be appreciated .
> > best wishes
> >
> >
> > --
> > ZhouDawei
> > JiLin Universiyt ,ChangChun ,China
> > zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>
> > ------------------------------------------------------------------------
> >
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-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
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