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Implement PSP8 Pseudopotential format

Open mfherbst opened this issue 5 years ago • 6 comments

The PSP8 pseudopotential format seems to be worth supporting for experimentation.

mfherbst avatar Jun 14 '19 08:06 mfherbst

There are a few formats around. Any format for which we can get good pseudos (ONCVPSP for physical accuracy, and Goedecker's for mathematical niceness) is good, so it comes down to difficulty of writing a parser. Also it's probable somebody wrote a parser in a sane language (eg python) from which we can maybe steal.

antoine-levitt avatar Jun 14 '19 09:06 antoine-levitt

Just looked into this, it doesn't look that bad. Additional complications (on top of the usual "figuring out what they wrote in the 'spec'") wrt what we have is a possible core correction (to be checked, but I think it's just a radial density that needs to be added to the pseudo-density in the exchange-correlation term), and numerical potentials/projectors for which we'll need to do quadrature.

antoine-levitt avatar Mar 07 '20 21:03 antoine-levitt

I agree. I looked at them a while back, but then what made me drop it was the bad spec. ONCVPSP are better specified ...

mfherbst avatar Mar 07 '20 21:03 mfherbst

Should follow easily from work done in #741 . Once NLCCs are implemented, the only other feature of PSP8 that's missing is spin-orbit coupling.

azadoks avatar Oct 22 '22 09:10 azadoks

Do we need psp8 support? Can't we use external converters from psp8 to upf?

antoine-levitt avatar Oct 22 '22 09:10 antoine-levitt

I'm not sure if one exists, but I think the most used psp8 pseudos are those from PseudoDojo which are also available as UPFs (not converted, just also output by ONCVPSP afaik).

azadoks avatar Oct 22 '22 16:10 azadoks