[Pw_forum] supercell and k-point

David Foster davidfoster751 at yahoo.com
Fri Apr 18 21:09:27 CEST 2014

Dear users

I have read in some papers that investigate adsorption of some molecules in the gas phase

on the solid surface, the authors use only gamma point for the supercell of the catalyst (for example 

for 3*3*3 supercells). But in another ones, I see that they use some k-point even for supercells.

This subject confuse me. Is there any rule for this? Any help will be appreciated.


David Foster

Ph.D. Student of Chemistry

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