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

[WF]

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.

 

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Wu Feng,

Chemistry and Molecular Engineering, Peking University

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