[Pw_forum] supercell and k-point

[David Foster]

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.


 
Regards

David Foster

Ph.D. Student of Chemistry