<div>thank you for your quickly reply in details ,It is very helpful for my work.</div>
<div>best wishes<br><br> </div>
<div><span class="gmail_quote">2008/10/10, Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Wei Zhou,<br> please notice that you can mix NC and US pseudo-potentials in PWscf....<br> Iodine is an sp element in the forth row and it is likely to need an<br>
only moderate cutoff (22 Ry in the paper by Brandon Wood and Nicola<br>Marzari quoted in the "details" entry on the pseudo-potential web-page)<br>... Carbon is a first-row element that in the NC form would require<br>
significantly larger cut-offs (50-60 Ry at least). With an ultrasoft<br>pseudo-potential instead a cutoff of the order of 30 Ry is typically enough.<br>There are several PBE US pseudo-potentials for Carbon in the<br>pseudo-potential library.<br>
<br>Hope this helps,<br>stefano<br><br>PS: Don't forget to test convergence of the calculation for your<br>specific case.<br>-<br>Stefano de Gironcoli - SISSA and DEMOCRITOS<br><br>Wei Zhou wrote:<br>> dear all users<br>
> I want to do some calcuations about some<br>> structures related to the element I and C ,however ,I only found one<br>> element I pseudo potential in the pw pseudo potential libary ,which is<br>
> Perdew-Burke-Ernzerhof (PBE) NC potential , and I cannot find the<br>> corresponding pseudo potential C , would some one can help me give the<br>> matching pseudo potential ? I pseudo<br>> potential or Perdew-Burke-Ernzerhof (PBE) NC carbon potential.<br>
> any help will be appreciated .<br>> best wishes<br>><br>><br>> --<br>> ZhouDawei<br>> JiLin Universiyt ,ChangChun ,China<br>> <a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a> <mailto:<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a>><br>
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<a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>ZhouDawei<br>JiLin Universiyt ,ChangChun ,China<br><a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a>