exciting Installations on Tetralith & Sigma

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

“exciting is a full-potential all-electron density-functional-theory package implementing the families of linearized augmented planewave methods. It can be applied to all kinds of materials, irrespective of the atomic species involved, and also allows for exploring the physics of core electrons. A particular focus are excited states within many-body perturbation theory.”

Example batch script

A minimum batch script for running exciting looks like this:

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

module add exciting/oxygen-nsc1-intel-2021.3.0-oneapi
mpprun excitingmpi

Available modules

The latest installed version is:

exciting/oxygen-nsc1-intel-2021.3.0-oneapi

Older exciting-code modules:

exciting/nitrogen-nsc1-intel-2018a-eb