[Pw_forum] Question regarding Hubbard U

[Matteo Cococcioni]

Dear Youssef,

you should perturb all the atoms (one each kind) you want the U for. in the
position file for r.x list of the atoms of Hubbard kind (the ones you have
perturbed and those of the same kind).

Hope this helps,

Matteo

On Wed, Jan 14, 2015 at 2:48 PM, Youssef Aharbil <aharbil at gmail.com> wrote:

> 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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