thirdorder 1.1.3-foss-2023a

A Python script to help create input files for computing anhamonic interatomic force constants, harnessing the symmetries of the system to minimize the number of required DFT calculations. A second mode of operation allows the user to build the third-order IFC matrix from the results of those runs.

Accessing thirdorder 1.1.3-foss-2023a

To load the module for thirdorder 1.1.3-foss-2023a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load thirdorder/1.1.3-foss-2023a

BEAR Apps Version

2023a

Architectures

EL8-cascadelake — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two parts: 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 thirdorder website.

Dependencies

This version of thirdorder has a direct dependency on: foss/2023a Python/3.11.3-GCCcore-12.3.0 SciPy-bundle/2023.07-gfbf-2023a spglib/2.5.0-GCCcore-12.3.0

Last modified on 3rd January 2025