[Pw_forum] Hubbard U on Eu 4f orbitals

Paolo Giannozzi giannozz at democritos.it
Tue Aug 2 09:12:57 CEST 2011

On Aug 2, 2011, at 3:49 , hanghui chen wrote:

> I checked the subroutine tabd.f90 and found that the default
> number of localized electrons for Eu 4f is 6. However, since Eu
> has 4f^7 5d^0 6s^2 atomic configuration, why is the number NOT 7?

because whoever filled that table assumed trivalent Eu?

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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