What are the difference from two R2SCAN entries

Open Jeff-oakley opened this issue 2 years ago • 2 comments

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?

Oct 20 '23 03:10 Jeff-oakley

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

Oct 20 '23 04:10 Jeff-oakley

@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.

Oct 20 '23 16:10 munrojm