[Pw_forum] Re : how to calculate U parameter

[Matteo Cococcioni]

Dear Swati,

I do not know much about ZnSe and cannot answer your first question.
Usually the +U correction is applied to atoms with d or f electrons.
As for changing the routines it should self-evident once you open them. In
set_hubbard_l you choose the l quantum number  you want to apply the U to
for a specific atom (e.g., if you correct the d states of Fe you pick l = 2
for Fe). In tabd, instead, you choose the total number of electrons (spin
up + spin down) the code places on the selected orbitals
(e.g., for Fe it is usually 6).

Hope this helps.

Matteo

On Sat, Jan 10, 2015 at 7:24 AM, Swati Khatta <swati.khatta at gmail.com>
wrote:

> Dear Matteo
>
> As extension to my previous question, I still have a queries that is it
> sufficient to apply U parameter on only Zn as it is 3d element . As Se is
> 4p element so it is also necerssarily required  to apply U parameter on it
> as I do further calucations on ZnSe system And if so so how to update
> rotines set _hubbaed_l.f90 and tabd.f90.
>
>  Regards
>  swati khatta
>   panjab University
>   chandigarh
>
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