From owner-chemistry@ccl.net Tue Jun 27 02:58:01 2023
From: "Akhilesh Sharma sharmaakhil9250%x%gmail.com" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL: Regarding selection of k-points
Message-Id: <-54950-230627025640-15811-Xon7r69pDpi2ERfdZnr/yg:server.ccl.net>
X-Original-From: "Akhilesh  Sharma" <sharmaakhil9250]-[gmail.com>
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