Hi, Nicole: Would you like to give me some advices on generating semi-core pseudopotential with Opium ? I always find it is quite difficult to have a proper configurations and related cut-off radius for semi-core PPs. If possible, please share some of your experience.
About fhi2upf, from my previous experience, i didnot come to this problem with semicore-PPs generated by fhi98pp, since I donot succeed in generating any proper semicore PPs with opium. Regards, On Thu, Aug 20, 2009 at 2:28 AM, Nicole Benedek <nab83 at cornell.edu> wrote: > Dear All, > > I am trying to convert from opium's ncpp (or fhi) format to upf and have > been following the recent discussions here. The advice (from Eric Walter) > seems to be to use fhi2upf instead of ncpp2upf, since ncpp2upf seems to be > broken if you have augmentation operators (which I do). However, fhi2upf > will not convert potentials with semi-core states, which I also have. Are > there any hacks or workarounds, either in espresso or opium, for psps that > have both augmentation operators and semi-core states? I have tried > modifying fhi2upf to deal with semi-core states, but without much success. > > Cheers, > Nicole > > Dr Nicole Benedek > Research Associate > Cornell Center for Materials Research > Cornell University > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090820/f0230227/attachment.htm
