search

mailhexu / TB2J

a python package for computing magnetic interaction parameters
BSD 2-Clause "Simplified" License
67 stars 29 forks source link

ask for help #43

Closed YJNDL closed 6 months ago

YJNDL commented 7 months ago

thanks for inventing this good software I have a question. When fitting Wannier, do we only require that the localization of magnetic atoms is good? waiting for your answer

mailhexu commented 6 months ago

No. Usually we need not only the orbitals of the magnetic atoms, but also these hybridize with them. For example, in FeO, the Fe d orbitals and the O p orbitals are needed. Best regards, HeXu