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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130427/e27b8260/attachment.html