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.”

Available installations

The most recent installation of ABINIT is version 9.6.2, corresponding to the module:

ABINIT/9.6.2-nsc1-intel-2018a-compat-el7

This build includes libxc 4.1.0 and Wannier90 2.0.1.1, which is a special patched version for use together with ABINIT. To use the Wannier90 binaries, set

export PATH=/software/sse/manual/ABINIT/Wannier90/2.0.1.1/nsc1/bin:$PATH

The quick tests pass through without problems, for longer tests only a few fail. For details of the longer test suite, refer to

/software/sse/manual/ABINIT/9.6.2/nsc1/build.txt

A previous version installed in the same way is 9.4.1 with the module:

ABINIT/9.4.1-nsc1-intel-2018a-compat-el7

Potentials

Some of the potential libraries used with ABINIT can be found in:

/software/sse/manual/ABINIT/potentials

though, we recommend to check out the ABINIT homepage for updates and recommendations regarding use of potentials.

How to run

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

module load ABINIT/9.6.2-nsc1-intel-2018a-eb-compat-el7

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 naiss-xxx-yyy

module load ABINIT/9.6.2-nsc1-intel-2018a-eb-compat-el7
mpprun abinit < job.files >& out

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