quantum-espresso: Electronic-structure calculations at the nanoscale.

Overview of package

Package:	quantum-espresso
Description:	Electronic-structure calculations at the nanoscale.
For more information:	http://quantum-espresso.org
Categories:	MolecularDynamics
License:	OpenSource (GPL)

General Usage

Quantum-ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

This module will add the commands of the QE suite to your PATH. The Pseudopotential Library can be accessed via the environment variable $QE_PSLIBRARY; the QE test-suite via the variable $QE_TEST

Available versions by cluster

This section lists the available versions of the package quantum-espressoon the UMD HPC clusters.

Versions available on the Zaratan cluster

Version	Module tags	CPU(s) optimized for	GPU ready?
6.8	6.8	zen2	Yes