FHI-aims 231212_1-intel-2022b

FHI-aims is an efficient, accurate all-electron, full-potential electronic structure code package for computational molecular and materials science (non-periodic and periodic systems). The code supports DFT (semilocal and hybrid) and many-body perturbation theory. FHI-aims is particularly efficient for molecular systems and nanostructures, while maintaining high numerical accuracy for all production tasks. Production calculations handle up to several thousand atoms and can efficiently use (ten) thousands of cores.

Accessing FHI-aims 231212_1-intel-2022b

To load the module for FHI-aims 231212_1-intel-2022b please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2022b
module load FHI-aims/231212_1-intel-2022b

BEAR Apps Version

2022b

Architectures

EL8-cascadelake — EL8-sapphirerapids

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

More Information

For more information visit the FHI-aims website.

Dependencies

This version of FHI-aims has a direct dependency on: intel/2022b

Last modified on 17th May 2024