From 7e10bcf41f4e2dc5ea00e41be7915c13409a66c8 Mon Sep 17 00:00:00 2001 From: ocaisa Date: Thu, 25 Jul 2024 13:14:20 +0200 Subject: [PATCH] Update README.md --- QuantumESPRESSO/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/QuantumESPRESSO/README.md b/QuantumESPRESSO/README.md index 0cd13c1..18a507a 100644 --- a/QuantumESPRESSO/README.md +++ b/QuantumESPRESSO/README.md @@ -1,4 +1,4 @@ -QuantumESPRESSO example +# QuantumESPRESSO example This is an exemplified calculation of the band structure of silicon using QuantumESPRESSO. The calculation is performed in two steps: first, a self-consistent field calculation is performed to obtain the charge density, and then a non-self-consistent calculation is performed to obtain the band structure. The assumption is made that the proper convergence tests have already been performed and the lattice parameter has been optimized.