QuantumESPRESSO 6.6-foss-2019b

There is a newer version of QuantumESPRESSO

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 6.6-foss-2019b

To load the module for QuantumESPRESSO 6.6-foss-2019b please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load QuantumESPRESSO/6.6-foss-2019b

BEAR Apps Version

2019b

Architectures

EL8-cascadelake — EL8-haswell — Ubuntu20.04-haswell

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 and CaStLeS Cloud 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/2019.11.001-foss-2019b foss/2019b HDF5/1.10.5-gompi-2019b libxc/4.3.4-GCC-8.3.0

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 18th December 2020