Queries about input and output files, running specific calculations, etc.
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annagarden
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#1
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by annagarden » Sun Mar 08, 2026 11:18 pm
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
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alexey.tal
- Global Moderator
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#2
Post
by alexey.tal » Mon Mar 09, 2026 12:56 pm
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