[Pw_forum] supercell and k-point
nkxirainbow at gmail.com
Sat Apr 19 04:31:15 CEST 2014
Dear David Foster:
Increase the density of k-mesh from 1*1*1 to l*m*n so as to
make sure that your calculated results converge.
On Sat, Apr 19, 2014 at 3:09 AM, David Foster <davidfoster751 at yahoo.com> wrote:
> 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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School of physics, Henan University of Science and Technology, Henan, China
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