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nomad-coe / nomad

NOMAD lets you manage and share your materials science data in a way that makes it truly useful to you, your group, and the community.
https://nomad-lab.eu
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TB-mBJ meta-GGA shows as LDA instead of metaGGA in search #29

Open ondracka opened 2 years ago

ondracka commented 2 years ago

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 commented 2 years ago

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