Misplaced values of Hubbard U?

Values coming in hubbards attribute appear to be swapped for ‘O’ and transitional metals in ‘mp-17387’, ‘mp-17899’, ‘mp-22334’, ‘mp-26211’, ‘mp-26685’, ‘mp-26689’, ‘mp-26744’, ‘mp-26921’, ‘mp-530780’, ‘mp-531901’. For example, ‘mp-17899’: {‘O’: 3.9, ‘V’: 3.25, ‘Mn’: 0.0} (‘O’ <-> ‘Mn’), ‘mp-26744’: {‘O’: 4.38, ‘P’: 0.0, ‘Mo’: 0.0} (‘O’ <-> ‘Mo’).

Also, in ‘mp-18527’: {‘O’: 0.0, ‘P’: 4.38, ‘Mo’: 0.0, ‘Cs’: 0.0} (‘P’ <-> ‘Mo’).

Hi @Lsky, thanks for reporting this! We’ve had site permutation bugs previously. We have confidence the correct U values were used in the actual calculation, but we will need to investigate further to make sure the U values are reported accurately.