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/2022b
module load QuantumESPRESSO/7.2-foss-2022b

BEAR Apps Version

2022b

Architectures

EL8-cascadelake — EL8-haswell — EL8-icelake

The listed architectures consist of two part: OS-CPU.

  • BlueBEAR: The OS used on BlueBEAR is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.
  • BEAR Cloud and CaStLeS VMs: These VMs can have one of two OSes. Those with access to a BEAR Cloud or CaStLeS VM should check that the listed architectures for an application include the OS of VM being used. The VMs, irrespective of OS, will use the haswell CPU type.

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.

Last modified on 1st September 2023