[Pw_forum] More ncpp2upf and fhi2upf

[Nicole Benedek]

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