ABINIT Installations on Tetralith & Sigma

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

"ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT). ABINIT can calculate molecules, nanostructures and solids with any chemical composition, and comes with several complete and robust tables of atomic potentials."

How to run

Load the module which you want to use, for example:

module load ABINIT/8.8.2-nsc1-intel-2018a-eb

Thereafter the ABINIT binary can be launched with "mpprun":

mpprun abinit < job.files >& out

Example batch script

A minimum batch script for running ABINIT looks like this:

#!/bin/bash
#SBATCH -n 32
#SBATCH -t 8:00:00
#SBATCH -J jobname
#SBATCH -A SNIC-xxx-yyy

module load ABINIT/8.8.2-nsc1-intel-2018a-eb
mpprun abinit < job.files >& out

(Note that you should edit the jobname and the account number before submitting.)


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