Efficiency of Generalized Regular k-point Grids

TL;DR

This paper demonstrates that generalized regular (GR) k-point grids are more efficient than traditional Monkhorst-Pack and simultaneously commensurate grids for DFT calculations, especially in metals, reducing computational costs.

Contribution

It introduces and evaluates generalized regular grids, showing they outperform standard grids in efficiency and flexibility for Brillouin zone integrations.

Findings

GR grids are 60% faster than MP grids for metals at 1 meV/atom accuracy.

GR grids offer greater freedom in k-point density selection.

GR grids outperform SC grids in efficiency.

Abstract

Most DFT practitioners use regular grids (Monkhorst-Pack, MP) for integrations in the Brillioun zone. Although regular grids are the natural choice and easy to generate, more general grids whose generating vectors are not merely integer divisions of the reciprocal lattice vectors, are usually more efficient.\cite{wisesa2016efficient} We demonstrate the efficiency of \emph{generalized regular} (GR) grids compared to Monkhorst-Pack (MP) and \emph{simultaneously commensurate} (SC) grids. In the case of metals, for total energy accuracies of one meV/atom, GR grids are 60\% faster on average than MP grids and 20\% faster than SC grids. GR grids also have greater freedom in choosing the \kb-point density, enabling the practitioner to achieve a target accuracy with the minimum computational cost.