Exciting

“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.”

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

Installations on NSC systems

Tetralith and Sigma

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

The latest installed version is:

exciting/oxygen-nsc1-intel-2021.3.0-oneapi

Older exciting-code modules:

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

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