ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are provided

To view the installed versions :

$ module avail abinit

SGE script example :

abinit_ompi.sge

#!/bin/bash -l
 
 
#$ -N abinit_sge
#$ -o $JOB_NAME.$JOB_ID.out
#$ -e $JOB_NAME.$JOB_ID.err
 
#$ -q parallel.q
#$ -pe mpi 32
 
### load MPI to use
 
# On charge les modules necessaires
 
module load abinit
 
# Lancement du programme
 
mpirun -n $NSLOTS  abinit < inputfile > graph.out

Abinit Official site