Elk Installations on Tetralith & Sigma

The Elk installations are generally maintained by Weine Olovsson (weiol@nsc.liu.se).

Elk is “an all-electron full-potential linearised augmented-plane wave (LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training Network, the code is designed to be as simple as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably.”

For running Elk, refer to the documentation and also see the forums.

Installations on NSC systems

Tetralith and Sigma

Elk is available on Tetralith and Sigma via the module system. For more information about available versions, please see the Tetralith and Sigma Software list.

Example batch script

A minimum batch script for running Elk looks like this:

#!/bin/bash
#SBATCH -n 32
#SBATCH -t 12:00:00
#SBATCH -J jobname
#SBATCH -A naiss-xxx-yyy

module add Elk/8.6.7-nsc1-intel-2021.3.0-oneapi
mpprun elk