ABINIT. List of features.

This file describes the major features of the ABINIT package.

Copyright (C) 1998-2016 ABINIT group (DCA,XG)
This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
For the initials of contributors, see ~abinit/doc/developers/contributors.txt .


0. Related documentation

Besides the documentation available on the Web, there is a wealth of information inside the package itself, see the directory "doc". The reader might consult the latest version of the "doc/users/context.txt" file for the description of the ABINIT project and its history. The different versions of the "doc/release_notes/*html" files will allow to see the actual development of the project since version 1.5, released in August 1998. They give also an idea of on-going developments. Discussions on the forum might also allow to get documentation.

1. Available physical properties

1.A. Computation of the total energy of an assembly of nuclei and electrons placed in a repeated cell.

1.B. Derivatives of the total energy and eigenenergies (incl. linear and non-linear DFPT responses)

1.C. Excited states and other electronic properties.

1.D. Displacement of atoms, and changes of cell parameters.

1.E. Properties at the nuclei sites.

1.F. Analysis and graphical tools.

1.G. Interfacing with other codes.

1.H. Verification (cross checking with other codes).

  • 1.H.1. The ground state total energy, geometry relaxation, phonon frequencies, electron-phonon matrix elements, temperature dependence of the electronic gap has been cross checked with Quantum Espresso and YAMBO. See S. Poncé and G. Antonius and P. Boulanger and E. Cannuccia and A. Marini and M. Côté and X. Gonze, Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron--phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo. Computational Materials Science 83, 341 (2014).
  • 1.H.2. It is possible to choose the same convention for the definition of the average eletrostatic potential, than Quantum Espresso, allowing verification of results for charged systems. See F. Bruneval, J.-P. Crocombette, X. Gonze, B. Dorado, M. Torrent and F. Jollet Consistent treatment of charged systems within periodic boundary conditions : the projector augmented-wave and pseudopotential methods revisited Phys. Rev. B (accepted 23 December 2013)