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

[Giovani Faccin]

Dear Wu,

To check the transferability it's good to try different electronic
environments. The ld1 tests are the first thing to do. If they look ok,
then try very different structures, including at least a bulk and the
dimer, and compare with the literature. This will give you an idea about
how transferable the pseudo is. Of course you can try molecules as well if
you know what result to expect.

Happy new year!

Giovani Faccin

UFMS / Brazil
Em 30/12/2011 13:18, "WF" <kalamaillist at gmail.com> escreveu:

> 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.***
> *
>
> ** **
>
> ------------------------------------------------------------****
>
> Wu Feng,****
>
> Chemistry and Molecular Engineering, Peking University****
>
> ------------------------------------------------------------****
>
> ** **
>
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