[Pw_forum] More ncpp2upf and fhi2upf

[lan haiping]

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
>
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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