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Support VASP 64 pseudopotentials #3342
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Besides adding new POTCAR hashes (or whatever future validation technique we migrate to), are we expecting additional TODOs? |
Here are a few questions:
It's very possible that there are no changes needed. Part of this issue was also to decide if that's the case :) |
Is there a link to release notes from VASP on these pseudopotentials? I was hoping to find a news item or a wiki page or similar. |
Thanks @janosh, I haven't found any mention myself but if I do I'll make sure to share. |
Seems the most recent update of https://www.vasp.at/wiki/index.php?title=Available_PAW_potentials&type=revision&diff=14415&oldid=12650 was the addition of the Yb_3 line in Jan 2022. |
Are the changes from the new "Cs_sv" on structural optimizations drastic? I guess we would expect the largest impact here. |
Why would you expect Cs_sv specifically to be largest impact @JaGeo? (I have no intuition here.) |
@mkhorton should have phrased it more carefully. "Cs_pv" and potentially all lanthanides but I assume that the "Cs_pv" potential is used more frequently. |
Is this closed by PR #3370? |
Sounds like it. Thanks! |
We haven't really run anything with the new 6.4 POTCARs yet so I left this open in case we encounter issues. We can re-open if that's the case. |
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Problem
VASP has now released v64 pseudopotentials (PBE and LDA). This is an issue tracker to monitor progress related to ensuring that Pymatgen plays nicely with them.
Proposed Solution
N/A
Alternatives
No response
Code of Conduct
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