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.

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

Available modules

The latest installed version is:

Elk/8.6.7-nsc1-intel-2021.3.0-oneapi

Older Elk modules:

Elk/6.3.2-nsc1-intel-2018b-eb
Elk/5.2.14-nsc1-intel-2018a-eb