QuantumESPRESSO 7.0-foss-2021bQuantum 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
For more information visit the QuantumESPRESSO website.
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
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.
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Last modified on 20th June 2022