Thanks for these data. I can only mention that magnetic systems with f-electrons can be very difficult cases for DFT, from both the theoretical (is DFT really adapted?) and technical (multiple minima, difficulty to converge, etc.) points of view.
Questions about mBJ band and fermi surface
Moderators: Global Moderator, Moderator
-
fabien_tran1
- Global Moderator

- Posts: 502
- Joined: Mon Sep 13, 2021 11:02 am