QuantumESPRESSO 7.2-foss-2022b
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 7.2-foss-2022b
To load the module for QuantumESPRESSO 7.2-foss-2022b please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):
module load bear-apps/2021b
module load QuantumESPRESSO/7.2-foss-2022b
BEAR Apps Version
More Information
For more information visit the QuantumESPRESSO website.
Dependencies
This version of QuantumESPRESSO has a direct dependency on: ELPA/2022.05.001-foss-2022b foss/2022b HDF5/1.14.0-gompi-2022b libxc/6.1.0-GCC-12.2.0
Other Versions
These versions of QuantumESPRESSO are available on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.
| Version | BEAR Apps Version |
|---|---|
| 7.0-foss-2021b | 2021b |
| 6.7-iomkl-2019b | 2019b |
| 6.6-iomkl-2019b | 2019b |
| 6.6-foss-2019b | 2019b |
Last modified on 1st September 2023