kgrid

Reciprocal space sampling for atomistic crystal structures

Project description

Generate reciprocal-space grids with scalar cutoff parameters and standard crystal structure files. kgrid helps with k-point convergence problems when using ab initio codes that lack a single-parameter option, and help you understand and plan calculations with codes that do.

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This version

1.2.0

Apr 1, 2021

1.1.0

Oct 25, 2019

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