QuantumESPRESSO 7.0-foss-2021b

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).

Accessing QuantumESPRESSO 7.0-foss-2021b

To load the module for QuantumESPRESSO 7.0-foss-2021b please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load QuantumESPRESSO/7.0-foss-2021b

BEAR Apps Version

2021a

More Information

For more information visit the QuantumESPRESSO website.

Dependencies

This version of QuantumESPRESSO has a direct dependency on: ELPA/2021.05.001-foss-2021b foss/2021b HDF5/1.12.1-gompi-2021b libxc/5.1.6-GCC-11.2.0

Other Versions

These versions of QuantumESPRESSO are available on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 20th June 2022