ABINIT

The ABINIT program 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 potential", according to its authors.

Run module spider abinit to see what versions of ABINIT are currently available. Run it again with a specific version number, e.g. module spider abinit/8.4.4, to see if there are other modules that must be loaded first. See Using modules for more on the module command.

Atomic data files

Compute Canada does not maintain a collection of atomic data files for ABINIT. You should obtain the atomic data files you need for your calculation by following the links from the Atomic data files page at abinit.org.

These files rarely exceed 1 megabyte in size, so they may be downloaded directly to any login node using wget and the URL of the data file. For example,

[name@server ~]$ wget http://www.pseudo-dojo.org/pseudos/nc-sr-04_pbe_standard/H.psp8.gz

to download the pseudopotential file for hydrogen.

Data files for the tutorials and tests can also be found at $EBROOTABINIT/share/abinit-test/Psps_for_tests/.

Example input

Input files mentioned in the ABINIT tutorial can be found at $EBROOTABINIT/share/abinit-test/tutorial.

Example job script

ABINIT calculations other than the most trivial tests or tutorial examples should be run via the job scheduler, Slurm. Below is an example job script for running ABINIT, which uses 64 CPU cores on two nodes for 48 hours, requiring 1024 MB of memory per core. You should be able to adapt this to your own needs and the particular Compute Canada cluster you are using.

File : abinit_job.sh

#!/bin/bash
#SBATCH --account=def-someuser
#SBATCH --nodes=2                # number of nodes
#SBATCH --ntasks=64               # number of MPI processes
#SBATCH --mem-per-cpu=1024M      # memory use per MPI process; default unit is megabytes
#SBATCH --time=2-00:00           # time (DD-HH:MM)

module purge
module load abinit/8.2.2
srun abinit < parameters.txt >& output.log

Message Passing Interface