For ‘mp-24020’ (it is the only such structure in the dataset)
‘is_hubbard’ : False, ‘hubbards’: {}, but ‘run_type’: ‘GGA+U’, which is contradictory.
Given that structure contains V and O, it seems that ‘run_type’ is correct, while hubbards are missing. Is it the case?
Hi @Lsky,
Thanks for reporting this! We have had a bug with how the U values were reported on the website (there have been some other threads on this too). This should have been fixed in our most recent update. Your example mp-24020 now gives:
ComputedEntry mp-24020 - K4 V4 H96 S8 O80
Energy = -1020.6359
Correction = -68.2189
Parameters:
run_type = GGA+U
is_hubbard = True
pseudo_potential = {'functional': 'PBE', 'labels': ['K_sv', 'V_pv', 'H', 'S', 'O'], 'pot_type': 'paw'}
hubbards = {'K': 0.0, 'V': 3.25, 'H': 0.0, 'S': 0.0, 'O': 0.0}
potcar_symbols = ['PBE K_sv', 'PBE V_pv', 'PBE H', 'PBE S', 'PBE O']
oxide_type = hydroxide
Data:
oxide_type = hydroxide
My apologies for the delay in responding to your message too, just working through a backlog here 