CCL: Regarding selection of k-points
- From: "Akhilesh Sharma"
<sharmaakhil9250]-[gmail.com>
- Subject: CCL: Regarding selection of k-points
- Date: Tue, 27 Jun 2023 02:56:32 -0400
Sent to CCL by: "Akhilesh Sharma" [sharmaakhil9250__gmail.com]
Dear All
This is Akhilesh, a novice in the field of surface chemistry, seeking
guidance on the usage of sets of K-points in surface optimization and
electronic structure calculations for a reaction.
In the given research paper, the authors sampled the surface Brillouin zone
with a 1x3x1 uniform mesh for the surface optimization, while it is set to
be 9x9x1 for the electronic structure calculations.
I would like to know the criteria or basis for the selection of k-points for
two different calculations (surface optimization and electronic structure
calculation) ?
Reference paper: Sci. Adv. 2020, 6, No. eaba5778.
Any assistance in this matter would be helpful
Thank you