[Pw_forum] Calculating Hubbard U of zinc in ZnO
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Sat Apr 9 15:53:46 CEST 2005
In addition to my previous comment.
Are you sure that ZnO is a strongly correlated system?
I could find any reference to this one.
Bests,
Eyvaz.
--- Shujun Hu <hushujun at mail.sdu.edu.cn> wrote:
>
> Dear Drs,
> I tried to calculating the Hubbard U of zinc in ZnO
> using the "standard" pw.x file
> but got such error message:
>
>
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from set_hubbard_l : error # 1
> pseudopotential not yet inserted
>
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
> I found some discussion about this error in the
> forum. Maybe the reason is that
> elements oxygen and zinc are not included in the
> table in source files:
> set_hubbard_u.f90 and tabd.f90. So I set up the
> variables as: for zinc
> Hubbard_l=2, occ_loc=10 and for oxygen Hubbard_l=1,
> occ_loc=4. Right or wrong?
> Best wishes
>
> Shujun Hu
>
>
>
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