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ocaisa authored Jul 25, 2024
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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.
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