Quantum ESPRESSO (QE) is a program package for ab-initio molecular dynamics (MD) simulations and electronic structure calculations. It is based on density-functional theory, plane waves, and pseudopotentials.
Availability & Restrictions.
Quantum ESPRESSO is open source and available without restriction. We recommend that Owens be used.
The following versions are available on OSC systems:
You can configure your environment for the usage of Quantum ESPRESSO by running the following command:
module load espresso
In the case of multiple compiled versions load the appropriate compiler first, e.g., on Owens to select the most recently compiled QE 6.1 version use the following commands:
module load intel/17.0.2 module load espresso/6.1
Sample batch scripts and input files are available here: