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> > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081011/6faf4072/attachment.htm
