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Breaking: change Yb pseudo-potential on all VASP input sets from Yb_2 to Yb_3 #2969

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merged 1 commit into from
May 2, 2023

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janosh
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@janosh janosh commented May 2, 2023

Closes #2968.

@janosh janosh added fix Bug fix PRs vasp Vienna Ab initio Simulation Package labels May 2, 2023
@janosh janosh merged commit 1bb62f1 into master May 2, 2023
@janosh janosh deleted the fix-yb-psp branch May 2, 2023 18:49
@JaGeo
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JaGeo commented May 2, 2023

Should one mark this as a breaking change? It's a rather drastic change.

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janosh commented May 2, 2023

Yes, this change will be highlighted in the next release notes. I'll also change the PR title to make this clearer.

@janosh janosh changed the title Change Yb pseudo-potential on all VASP input sets: Yb_(2->3) Breaking: change Yb pseudo-potential on all VASP input sets: Yb_(2->3) May 2, 2023
@janosh janosh changed the title Breaking: change Yb pseudo-potential on all VASP input sets: Yb_(2->3) Breaking: change Yb pseudo-potential on all VASP input sets from Yb_2 to Yb_3 May 2, 2023
@janosh janosh added the breaking Breaking change label May 2, 2023
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shyuep commented May 2, 2023

I would suggest you document the change to Yb_3 in the input sets yaml themselves. E.g., # May 2 2023: Changed to Yb_3 from Yb_2 as the latter gives incorrect thermodynamics for most systems with Yb3+

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janosh commented May 2, 2023

@shyuep Excellent suggestion!

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Entry sets use wrong Yb pseudo-potential
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