[QE-users] Fully relativistic pseudopotential for Er element

[Alireza Shabani]

Dear QE users,
I hope this message finds you well. I am looking for a pseudopotential for the rare earth element Erbium, which includes a fully relativistic correction, to be able to do spin-orbit coupling calculations for Er-4f orbital using the Quantum Espresso package. Actually, pure DFT and even HSE methods don't remove the degeneracy of Er-4f orbitals. I would appreciate any suggestions/help.
Thank you.
Kind regards,
Alireza Shabani
Postdoc researcher,
Denmark Technical University
Copenhagen, Denmark

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