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.