ABINIT

Author

Contributors to the current version include: B. Amadon, P.-M. Anglade, M. Arai, E. Arras, J. Battacharjee, M. Beland,J.-M. Beuken, F. Bottin, P. Boulanger, M. Boulet, F. Bruneval, D. Caliste, E. Cances, S. Caravati, R. Caracas, M. Cote, M. Crack, J.-P. Crocombette, T. Deutsch, Luis Diaz, L. Genovese, A. Ghasemi, M. Giantomassi, S. Goedecker, X. Gonze, D. Hamann, N. Helbig, T. Hoefler, C. Hu, J. Jansen, J. Janssen, F. Jollet, T. Jourdan, F. Lambert, S. Le Roux, Z. Levine, B. Liu, D. Lu, J. Lu, E. Luppi, H. Mathis, S. Mazevet, R. Meyer, M. Mikami, M. Mohr, A. Neelov, T. Nishimatsu, V. Olevano, P. Plaenitz, Y. Pouillon, V. Recoules, C. Redaelli, G.-M. Rignanese, A. Roy, S. Sarholz, R. Shaltaf, L. Sindic, B. Tardif, M. Torrent, V. Veniard, M. Verstraete, U. Waghmare, X. Wang, G. Zerah, B. Zhou, O. Zilberberg, J. Zwanziger

Origin

Copyright 1998-2008 ABINIT group (XG) http://www.abinit.org/

Version

ABINIT 5.6.4 & 5.4.4

Official Web Site

http://www.abinit.org/

Brief Program Description

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.

Areas of Application

For more information, please visit: http://www.abinit.org/

Implementation and Access

ABINITI 5.6.4 is available on Magellan and can be run in serial and in parallel. To access the package in serial the command runabinit is used as shown:

$CHEM/runabinit56 abinis < job.files >& job.log

To run the same job in parallel, the command runabinit is used as shown:

$CHEM/runabinit56 abinip < job.files >& job.log

For more information, please refer to the man page runabinit56.

$CHEM/runabinit < job.files >& job.log

For more information, please refer to the man page runabinit.

Machines

Version 5.6.4 & 5.4.4 are available on Magellan.

Documentation

A short Unix-style man page is available for ABINIT on the local implementation of the program, accessible by typing: man runabinit56 for version 5.6.4 and man runabinit for version 5.4.4. Users are advised to refer to the ABINIT's User Guide for more information.

Literature References

References to all the methods used are available in the ABINIT's User Guide and ABINIT's web site.

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: helen.tsui@imperial.ac.uk.

Program Restrictions and Comments

N/A