[Pw_forum] species list in "set_hubbard_l.f90" and "tabd.f90"

[Heather Kulik]

Hi Trinh,

I think the list of elements in tabd and set_hubbard_l are not meant to be
complete. Matteo and others who update the code tend to omit the nearly full
and nearly empty d^x and f^x elements and they tend to not have
lanthanides/actinides.

It's straightforward to modify those files yourself and add more elements.
It's an inconvenience, but I don't think the absence of La from the two
Hubbard files is particularly intentional.

Heather

On Sun, Oct 9, 2011 at 5:07 PM, Vo, Trinh (388C) <Trinh.Vo at jpl.nasa.gov>wrote:

> Dear AlL,
>
> I checked the list of species in 2 files "set_hubbard_l.f90" and
> "tabd.f90."  The list does not contain transition atoms  and La with
> configuration of  d^1.  Is there any reason why those species are not
> included?
>
> Thank you,
>
> Trinh Vo
>
> Computing group
> JPL/CalTech
>
>
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