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What are the difference from two R2SCAN entries #858

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Jeff-oakley opened this issue Oct 20, 2023 · 2 comments
Open

What are the difference from two R2SCAN entries #858

Jeff-oakley opened this issue Oct 20, 2023 · 2 comments

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@Jeff-oakley
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from mp_api.client import MPRester

mpr = MPRester(api_key)
all_entries = mpr.get_entries('mp-2858')

This will yield two R2SCAN entries and one GGA entry. The two R2SCAN entries seem to be identical. Are there any difference between them?

@Jeff-oakley
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I realize one is from R2SCAN, one is from GGA/GGAU/R2SCAN right? Why these two entries are exactly the same?

@munrojm
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munrojm commented Oct 20, 2023

@Jeff-oakley if the GGA/GGAU/R2SCAN mixing scheme ends up fitting to the R2SCAN hull for a particular chemical system, then the entry will be equivalent to the one in the R2SCAN only phase diagram. It only applies a correction to R2SCAN energies if adjusting to a GGA/GGA+U hull. There is some more info on this in the docs.

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