Hi, Nicole:<br><br>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.<br>
<br>About fhi2upf, from my previous experience, i didnot come to this problem with semicore-PPs generated by <br>fhi98pp, since I donot succeed in generating any proper semicore PPs with opium.<br><br><br>Regards,<br>
<div class="gmail_quote">On Thu, Aug 20, 2009 at 2:28 AM, Nicole Benedek <span dir="ltr"><<a href="mailto:nab83@cornell.edu">nab83@cornell.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear All,<br>
<br>
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.<br>
<br>
Cheers,<br>
Nicole<br>
<br>
Dr Nicole Benedek<br>
Research Associate<br>
Cornell Center for Materials Research<br>
Cornell University<br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>