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

[Stefano de Gironcoli]

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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