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Support VASP 64 pseudopotentials #3342

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Andrew-S-Rosen opened this issue Sep 20, 2023 · 12 comments
Closed
1 task done

Support VASP 64 pseudopotentials #3342

Andrew-S-Rosen opened this issue Sep 20, 2023 · 12 comments
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compatability Concerning pymatgen compatibility with different OS, Python versions, numpy versions, etc. io Input/output functionality vasp Vienna Ab initio Simulation Package

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@Andrew-S-Rosen
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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

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@janosh
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janosh commented Sep 20, 2023

Besides adding new POTCAR hashes (or whatever future validation technique we migrate to), are we expecting additional TODOs?

@janosh janosh added compatability Concerning pymatgen compatibility with different OS, Python versions, numpy versions, etc. io Input/output functionality vasp Vienna Ab initio Simulation Package labels Sep 20, 2023
@Andrew-S-Rosen
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Here are a few questions:

  • Everything works as-expected with the pmg config command-line utility?
  • Parsing of the POTCAR spec in the Potcar class fetches all the metadata appropriately?

It's very possible that there are no changes needed. Part of this issue was also to decide if that's the case :)

@mkhorton
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mkhorton commented Oct 2, 2023

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.

@janosh
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janosh commented Oct 2, 2023

If you find one, let me know. This is all i could find. The README.UPDATES file they mention offers no further details either.

Screenshot 2023-09-26 at 10 37 33 AM

@mkhorton
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mkhorton commented Oct 2, 2023

Thanks @janosh, I haven't found any mention myself but if I do I'll make sure to share.

@mkhorton
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mkhorton commented Oct 2, 2023

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.

@JaGeo
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JaGeo commented Oct 2, 2023

Are the changes from the new "Cs_sv" on structural optimizations drastic? I guess we would expect the largest impact here.

@mkhorton
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mkhorton commented Oct 2, 2023

Why would you expect Cs_sv specifically to be largest impact @JaGeo? (I have no intuition here.)

@JaGeo
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JaGeo commented Oct 2, 2023

@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.

@janosh janosh changed the title [Feature Request]: Support VASP 64 pseudopotentials Support VASP 64 pseudopotentials Oct 3, 2023
@esoteric-ephemera
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Is this closed by PR #3370?

@Andrew-S-Rosen
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Sounds like it. Thanks!

@janosh
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janosh commented Oct 20, 2023

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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compatability Concerning pymatgen compatibility with different OS, Python versions, numpy versions, etc. io Input/output functionality vasp Vienna Ab initio Simulation Package
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