Hi MP founders,
FeO is FAM,why are magnetic moments set (0.6，5）for structure optimization in MP?
Thank you,
error_323
Hi @error_323, welcome!
Until recently, all materials in Materials Project were initialized in a ferromagnetic configuration: this is a common approach in high-throughput where the magnetic order of a given material may not be known, or has not been appropriately annotated in the input structure.
Gradually, we are calculating magnetic orderings for more materials, starting for transition metal oxides (like FeO).
Indeed, there are now several phases of FeO showing up as AFM:
For mp-18905 specifically, the cubic Fm-3m phase, I’m not sure why it is currently FM without investigating further: it may be that this material has not had magnetic orderings calculated for it yet, it may be a bug, or it may be simply that the methods we use predict (in error) the FM phase to be more stable, though this last option I think is unlikely for this specific case.
Hope this helps!
Matt
