[Pw_forum] DFT+U

[Suza W]

Dear All,

While using lda_plus_u_kind =0, how to specify U value for p states instead
of d-states?
I mean, is there any way in QE like LDAUL tag as in VASP?

For example, one has Lead (Pb) USPP with  5d10 6s2 6p2 and
now, if one writes  Hubbard_U(Pb) = 3.0 eV, does this mean one here
considers U = 3.0 eV for 5d-state only ?

On the flip side, if one has  Lead (Pb) USPP with  6s2 6p2 (only four
electrons in valence) and if
one now writes Hubbard_U(Pb) = 3.0 eV, does this mean here one is
considering U = 3.0 eV for 6p-state only ?
Or in this case also, U(Pb) will be for 5d-state even when 5d state is not
in valence ?

Thanks in advance for your helpful comments.

Yours sincerely,
Suza W.
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