ABINIT. List of features.

This file describes the major features of the ABINIT package.

Copyright (C) 1998-2008 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 .

Goto : ABINIT home Page | Suggested acknowledgments | List of input variables | Tutorial home page | Bibliography
Help files : New user's guide | Abinis (main) | Abinis (respfn) | Mrgddb | Anaddb | AIM (Bader) | Cut3D | Optic

Contents:


0. Related documentation

The reader might consult the latest version of the 'context' file for the description of the ABINIT project and its history. The latest version of the 'planning' file will give an idea of future developments. The different versions of the 'release_notes' files will allow to see the actual development of the project since version 1.5, released in August 1998. Then, there are also the 'new_user_guide' and 'abinis_help' files, for accurate descriptions of the code and its use.


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

1.C. Excited states.

(Note : at present, for norm-conserving pseudopotentials only)

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

1.E. Analysis and graphical tools.

1.E.5. Utilities to view the structures and make the band structure are available (StructureViewer, BandStructureMaker).

1.F. Interfacing with other codes.


2. Speed and memory.

2.A. Speed in the sequential version.

2.B. Speed in the parallel version.

2.C. Memory.


3. The user's point of view.

3.A. The Web site.

3.B. Portability.

3.C. Running jobs, input and output files.

3.D. Documentation.

3.E. Generation of the k-points, geometries, and starting wavefunctions.

3.F. Automatic determination of input parameters.


4. The programmer's point of view.


Goto : ABINIT home Page | Suggested acknowledgments | List of input variables | Tutorial home page | Bibliography
Help files : New user's guide | Abinis (main) | Abinis (respfn) | Mrgddb | Anaddb | AIM (Bader) | Cut3D | Optic