ABINIT

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Description

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).

Abinit is useful for treating periodic systems. It is also quite user friendly, and has extensive tutorials, useful for both new and experienced users.

Notes

• When we build ABINIT, we usually enable all the available connectors/fallbacks, such as atompaw and bigdft.
• Version 8.4.2 comes with the fallback executables with the '-abinit' suffix attached to their names. Those get copied over into the ABINIT install directory, and thus appear in the path. For example, atompaw-abinit.

Modulefile

abinit

Documentation

ABINIT homepage

Usage

Here is an example of a submission script:

#$ -cwd
#$ -l h_rt=01:00:00
#$ -pe ompi* 4

module purge
module load intel openmpi/intel abinit/8.4.2

mpirun abinit