[Pw_forum] More ncpp2upf and fhi2upf

[Eric J. Walter]

Hi,

I have used fhi2upf.x for conversion of an fhi psp with both semicore 
and augmentation operators.  Perhaps you could send me your output from 
fhi2upf?
Also, I would like to state publicly that it is OPIUM's fault NOT 
ncpp2upf that the conversion you are discussing fails. 

Perhaps it is better to send questions like these to the OPIUM mailing 
list? 

opium-talk at sourceforge.net

Regards,

Eric



Nicole Benedek 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
>