CuCr2O4

Noticed that the recent update to SCAN data really affects the relatively stability of the two experimentally observed CuCr2O4 polymorphs (mp-1103973 and mp-504573). mp-1103973 is 1.44 eV/atom above the hull, where it and the other polymorph used to be around 0.02. Is it to be expected that chemical systems with mixed R2SCAN and GGA+U data can vary like this?

Hey @Joseph_Montoya , 0.02 to 1.14 eV/atom above hull is a pretty extreme change and definitely not expected. I suspect this is either a bad calculation or a bug in the build process when the mixing scheme is applied. Flagging @munrojm and @ruoxiyang in case it’s something that should be investigated.

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Yes, this is definitely something we need to check on.

– Jason

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