Generating Generalized K-point Grids on the fly

Traditionally, Brillouin zone integration has been done using Monkhorst-Pack K-point grids. Recently, Wisesa et. al. [1] were able to build a database of more general grids that have better folding than traditional Monkhorst-Pack grids. The better folding allows for increased performance in Density Functional Codes. Leveraging concepts from group theory we have developed an on-the-fly-algorithm that generates general K-point grids that have optimal K-point folding.

[1] Wisesa et. al. Efficient generation of generalized Monkhorst-Pack grids through the use of informatics. Phys. Rev. B, 93:155109, Apr 2016