Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
To use Quantum Espresso, check for all available versions with
and the enter the appropriate version
See (more info).
Espresso should be run via a batch script under the queueing system. Set up a script file similar to the following file we have called jobscript:
To submit the job then use: