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

[WF]

Thanks for your advices and I will try it later.
Happy New Year!


>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.


>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

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Wu Feng,
Chemistry and Molecular Engineering, Peking University
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