[Pw_forum] Calculating Hubbard U of zinc in ZnO

[Eyvaz Isaev]

Hi, 

The error is due to a fact that in set_habbard_l.f90
there is no information about Zn. So, you have got the
default case and the programm stopped.

You can add 'Zn' to transition metal case (see
set_habbard_l.f90). Though, some extra problems may be
expected.   

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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