VASP Forum

Hello,

I understand that, in earlier versions of VASP, it was not possible to specify Hubbard U corrections for both d and f electrons of the same atom (lanthanides). Can someone please confirm if this is true or if this functionality has been added in recent version releases?

Kind regards,
Anna

Dear Anna,

Currently, VASP requires that one value be provided in LDAUL, LDAUU, and LDAUJ for each atomic species. Therefore, it is not possible to apply a Hubbard correction to both d and f states on the same atom.

Best regards,
Alexey