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TB-mBJ meta-GGA shows as LDA instead of metaGGA in search #29

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ondracka opened this issue Dec 8, 2021 · 1 comment
Open

TB-mBJ meta-GGA shows as LDA instead of metaGGA in search #29

ondracka opened this issue Dec 8, 2021 · 1 comment
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enhancement New feature or request

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@ondracka
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ondracka commented Dec 8, 2021

See for example: https://nomad-lab.eu/prod/rae/gui/entry/id/X78d1GK-QJGbpM9y0sgY2w/mTCriN9mORTYAaY-Wyx0AxR-mLmW/overview

This is with the Tran-Blaha mBJ potential doi.org/10.1103/PhysRevLett.102.226401 . The problem is that this is not exchange-correlation potential but rather just an exchange one and it uses LDA for correlation and this is properly propagated to the metadata. Thus the issue is LDA gets selected in the classification. While it technically uses LDA, but it might make sense to do the clasification selection based on the highest class of the functional ladder detected?

@markus1978
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I guess, we could have a priority list of some kind to better deal with mixed X/C functionals.

@markus1978 markus1978 added the enhancement New feature or request label Dec 9, 2021
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