Quantum Espresso

Quantum Espresso (pw.x) is a tool for generating and managing Density Functional Theory (DFT) calculations. It is particularly useful for users needing norm-conserving or ultrasoft pseudopotentials and open-source plane-wave DFT calculations. This skill facilitates the creation of workflows for QE tasks, including structure verification, task addition, and submission of calculations, while requiring the Quantum ESPRESSO binaries and pseudopotential files to be properly configured.