Materials Modeling and Electronic Structure Calculations


ABINIT is a computational materials science program which is primarily designed to compute the electronic structure, charge density and total energy in systems such as molecules or periodic solids. The program uses Density Functional Theory to perform its calculations with pseudopotentials and a plane wave basis.

Using ABINIT on RCC Resources

On the HPC login nodes, ABINIT can be accessed by loading the gnu-openmpi module. The ABINIT executable can then be run. Detailed instructions on how to run ABINIT itself can be found at the official website's new users guide and the new user tutorial as well as under the documentation heading at the main website.

Running ABINIT on HPC

To run ABINIT on HPC, first load the gnu-openmpi module (ABINIT is a component of this module). Then run ABINIT by typing the abinit command followed by the appropriate list of files. In the example below, simply replace [FILES AND OPTIONS] with the appropriate list of input files and program options for your job. Note that there are several differnt programs included in ABINIT along with the main abinit executable. In order to run these, simply replace the call to abinit below with a call to the component program of ABINIT you wish to run

module load gnu-openmpi

Running ABINIT in Parallel on HPC

ABINIT can also be run in parallel using the SLURM scheduler. As an example, one could write a simple slurm submission script to run the abinit executable in parallel on 4 nodes with the following script.

#! /bin/bash
#SBATCH --mail-type=ALL
#SBATCH -n 4
#SBATCH -p genacc_q
#SBATCH -t 00:01:00

module load gnu-openmpi
mpirun -np 4 abinit [INPUT/OUTPUT AND LOG FILES]