Getting Started
Access Information
Code Development
Computing Resources
Running Jobs
Documentation and Training
Careers at A*CRC
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, utility programs mrgddb, anaddb, newsp, cut3d, aim, and conducti are present in the package. Others might be found on the Web site.

Utilites mrgddb (Merge of Derivative DataBases) and anaddb (Analysis of Derivative DataBases) post-process reponses to atomic displacements and/or to homogeneous electric fields as generated by abinit, to produce full phonon band structures or thermodynamics functions.

The newsp program performs a crude interpolation among the wavefunctions at different k points and is useful in reformatting wavefunction files to restart jobs on either new unit cell geometries, new planewave cutoffs, or new k point grids. Most of its capabilities have been transferred recently inside abinit, however.

cut3d can be used to post-process the three-dimensional density (or potential) files generated by abinit. It deduces charge density in selected planes (for isodensity plots), along selected lines, or at selected points. It calculates the Hirshfeld decomposition of the charge density in "atomic" contributions.

aim is also a post-processor for the three-dimensional density files generated by abinit. It performs the Bader Atom-In-Molecule decomposition of the charge density in "atomic" contributions.

conducti computes the frequency-dependent optical conductivity.
Many commercial or free software packages can be used to visualize ABINIT output.  

Official Homepage
  • Help Files contains all the help files provided in the package along with the source files.
  • Input variables links to a html list of input variables used in abinit. There are also sub pages for the different utility programs provided in ABINIT.
  • Tutorials links to the tutorials which present all the important features of ABINIT, and the associated input files. This, along with the ABINIT Test input files, is an excellent source of example input files for your own work.
  • Build system gives a more detailed account of the installation procedure than in the Installation notes.
  • Benchmarks detail the performances of ABINIT on different platforms, based on speed of execution of the test suite.
  • Miscellaneous Documentation about the features of ABINIT, and in particular the theory and equations behind advanced features.
License Agreement and Citation Format
Citation Format
  1. X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,' D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger, Computer Phys. Commun. 180, 2582-2615 (2009).  
  2. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Zeit. Kristallogr. 220, 558-562 (2005).
How to Access the Program 
Servers Versions Paths Parallelization Methods
Fuji 6.8.1 /apps/ABINIT/6.8.1 MPI
Aurora 6.6.2 /apps/ABINIT/current MPI
Cirrus   To Be Installed  
Axle 6.0.1 /apps/ABINIT/601 MPI
6.6.3 /apps/gpu/ABINIT-CUDA/current MPI, CUDA
Using the Program
Sample of LSF submission script for Aurora

#BSUB -n 10
#BSUB -W 1:00
#BSUB -J "MyJob"
#BSUB -o lsf%J.o
#BSUB -e lsf%J.e


mpirun -np 10 $ABINIT_DIR/abinit < test1.files > log.8

Additional Notes
Last Updated - 4th Oct 2011
Privacy Policy