[Pw_forum] supercell and k-point
davidfoster751 at yahoo.com
Fri Apr 18 21:09:27 CEST 2014
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.
Ph.D. Student of Chemistry
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