[Wien] Crystal field splitting in empty 3d band of Fe2O3

Dear Yang Ding, care is needed when estimating the crystal field splitting from the LDA+U calculation using the DOS. There are two reasons for it. First, the LDA+U lower the energy of more occupied states and increase the energy of less occupied states. Even if the bands are above Fermi

[Wien] valence-only calculations

/attachments/20090916/1008a883/attachment.htm