[Pw_forum] How to test pseudo potential for non-metallic element?

[Axel Kohlmeyer]

On Fri, Dec 30, 2011 at 11:18 AM, WF <kalamaillist at gmail.com> wrote:
> Dear everyone,
>
>          I tried to create pseudo potential for O and S ( for some uncommon
> functional ) for later oxides calculation. Before used in the final model,
> it should be checked. However, for a metallic element, it is easy to create
> a model with its stable elementary substance and optimized to see its
> lattice constant as first step verification. However for an element exists
> as molecule, is it a good method to test the molecule case? Is it enough to
> use ld1.x test only as first step verification? Thanks.

you can just combine them with other known to work
pseudopotentials and check a variety of compounds,
e.g. H2O/H2S molecules/cluster, metal/semiconductor
oxides.

cheers,
    axel.

>
>
>
> ------------------------------------------------------------
>
> Wu Feng,
>
> Chemistry and Molecular Engineering, Peking University
>
> ------------------------------------------------------------
>
>
>
>
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-- 
Dr. Axel Kohlmeyer
akohlmey at gmail.com  http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.