Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aeeu_v2_0.tar.gz(69668 Kbytes)
Manuscript Title: Recent developments in the ABINIT software package
Authors: X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Côté, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D. R. Hamann, L. He, G. Jomard r, J. Laflamme Janssen, S. Le Roux, A. Levitt, A. Lherbier, F. Liu, I. Lukacević, A. Martin, C. Martins, M. J. T. Oliveira, S. Poncé, Y. Pouillon, T. Rangel, G.-M. Rignanese, A. H. Romero, B. Rousseau, O. Rubel, A. A. Shukri, M. Stankovski, M. Torrent, M.J. Van Setten, B. Van Troeye, M. J. Verstraete, D. Waroquiers, J. Wiktor, B Xu, A. Zhou, J. W. Zwanziger
Program title: ABINIT
Catalogue identifier: AEEU_v2_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 205(2016)106
Programming language: Fortran2003, PERL scripts, Python scripts.
Keywords: First-principles calculation, Electronic structure, Density functional theory, Many-Body perturbation theory.
PACS: 70, 71.15.-m, 77, 78.
Classification: 7.3, 7.8.

External routines: (all optional) BigDFT [2], ETSF_IO [3], libxc [4], NetCDF [5], MPI [6], Wannier90 [7], FFTW [8].

Does the new version supersede the previous version?: Yes. The abinit-7.10.5 version is now the up to date stable version of ABINIT

Nature of problem:
This package has the purpose of computing accurately material and nanostructure properties: electronic structure, bond lengths, bond angles, primitive cell size, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, non-linear couplings, electronic and vibrational life-times, and others.

Solution method:
Software application based on Density Functional Theory, Many-Body Perturbation Theory and Dynamical Mean Field Theory, pseudopotentials, with plane waves or wavelets as basis functions.

Reasons for new version:
Since 2009, the abinit-5.7.4 version of the code has considerably evolved and is not yet up to date. The abinit-7.10.5 version contains new physical and technical features that allow electronic structure calculations impossible to carry out in the previous versions.

Summary of revisions:

  • new physical features: quantum effects for the nuclei treated by the Path-integral Molecular Dynamics; finding transition states using image dynamics (NEB or string methods); two component DFT for electron-positron annihilation; linear response in a Projector Augmented-Wave approach -PAW-, electron-phonon interactions and temperature dependence of the gap; Bethe Salpeter Equation -BSE- ; Dynamical Mean Field Theory (DMFT).
  • new technical features: development of a PAW approach for a wavelet basis; parallelisation of the code on more than 10,000 processors; new build system.
  • new features in the ABINIT package: tests; test farm; new tutorials; new pseudopotentials and PAW atomic data tables; GUI and postprocessing tools like the AbiPy and APPA libraries.

Running time:
It is difficult to answer to the question as the use of ABINIT is very large. On one hand, ABINIT can run on 10,000 processors for hours to perform quantum molecular dynamics on large systems. On the other hand, tutorials for students can be performed on a laptop within a few minutes.

[1] http://www.gnu.org/copyleft/gpl.txt
[2] http://bigdft.org
[3] http://www.etsf.eu/fileformats
[4] http://www.tddft.org/programs/octopus/wiki/index.php/Libxc
[5] http://www.unidata.ucar.edu/software/netcdf
[6] https://en.wikipedia.org/wiki/Message Passing Interface
[7] http://www.wannier.org
[8] M. Frigo and S.G. Johnson, Proceedings of the IEEE, 93, 216-231 (2005).