From 074e86730cdb81474a9c9c92480ac3e99b064cd2 Mon Sep 17 00:00:00 2001 From: RKBK Date: Tue, 26 Jul 2016 00:28:43 -0700 Subject: [PATCH] Clarify the meaning of the cutoff length (#2) This intuitive understanding of what the length cutoff "is" has been helpful to me. --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index cc86a3d..c255ca3 100644 --- a/README.md +++ b/README.md @@ -10,7 +10,7 @@ Current status * Reads specified input file using Atomic Simulation Environment ([supported formats](https://wiki.fysik.dtu.dk/ase/ase/io.html#module-ase.io)) * If none is specified, looks for geometry.in (FHI-aims) in working directory * A **k**-point density is selected to satisfy a given length cutoff, as - described by Moreno & Soler (1992)[1] + described by Moreno & Soler (1992)[1]. The length cutoff corresponds to the length between repeated images that would be needed in a supercell calculation to achieve the same sampling. * This **k**-point grid is expressed as a number of samples in each lattice vector and passed to standard output * Default **k**-point cutoff is 10Å (generally well-converged for