[Pw_forum] Question regarding Hubbard U

[Youssef Aharbil]

Dear Quantum espresso community and Dear Dr Matteo,

I have a question about how to deal with compound with mixed elemnts > 3
(eg : with 3d open or clos shell , 2p sell ...), how can we compute U?

Should I perturb all the elements even for those without  d or f  shell
likewise the case of oxygen (eg: Al in presence of Fe in my case) , if not
, should I take them in consideration on r.x input (position input file)

Thank you in advance.




Youssef Aharbil
PhD
Laboratory of Physics and Chemistry of Material
Morocco
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