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

WF kalamaillist at gmail.com
Fri Dec 30 17:18:10 CET 2011


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

------------------------------------------------------------

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111231/3f531769/attachment.html>


More information about the users mailing list