Generalized Regular k-point Grid Generation On The Fly

TL;DR

This paper introduces a fast algorithm for generating generalized regular k-point grids in DFT calculations, significantly improving efficiency and uniformity over traditional Monkhorst-Pack grids, enabling on-the-fly generation.

Contribution

It presents a novel algorithm that rapidly searches and identifies optimal GR grids with improved uniformity and symmetry reduction, facilitating their practical use.

Findings

GR grids are ~60% more efficient than MP grids

The algorithm can generate grids on the fly in seconds

GR grids offer better uniformity and symmetry reduction

Abstract

In the DFT community, it is common practice to use regular k-point grids (Monkhorst-Pack, MP) for Brillioun zone integration. Recently Wisesa et. al.\cite{wisesa2016efficient} and Morgan et. al.\cite{MORGAN2018424} demonstrated that generalized regular (GR) grids offer advantages over traditional MP grids. GR grids have not been widely adopted because one must search through a large number of candidate grids. This work describes an algorithm that can quickly search over GR grids for those that have the most uniform distribution of points and the best symmetry reduction. The grids are ~60% more efficient, on average, than MP grids and can now be generated on the fly in seconds.