A brief introduction to the ABINIT software package

TitleA brief introduction to the ABINIT software package
Publication TypePalaiseau Article


Author Address

Gonze, X (Reprint Author), Univ Catholique Louvain, Pl Croix Sud 1, B-1348 Louvain, Belgium. Univ Catholique Louvain, B-1348 Louvain, Belgium. Univ Minnesota, Minneapolis, MN 55455 USA. DAM Ile France, CEA, Dept Phys Theor & Appl, F-91680 Bruyeres Le Chatel, France. Sci & Technol Res Ctr Inc, Mitsubishi Chem Grp, Aoba Ku, Yokohama, Kanagawa 2278502, Japan. Univ Liege, B-4000 Cointe Ougree, Belgium. Ecole Polytech, CEA, CNRS, UMR 7642,Lab Solides Irradies, F-91128 Palaiseau, France. Univ York, Dept Phys, York Y010 5DD, N Yorkshire, England. Univ Milan, INFM, I-20133 Milan, Italy. Univ Milan, Dipartimento Fis, I-20133 Milan, Italy. Lucent Technol, Bell Labs, Murray Hill, NJ 07974 USA. Corning Inc, Corning, NY 14831 USA.

Gonze, X, Rignanese, GM, Verstraete, MJ, Beuken, JM, Pouillon, Y, Caracas, R, Jollet, F, Torrent, M, Zerah, G, Mikami, M, Ghosez, P, Veithen, M, Raty, JY, Olevano, V, Bruneval, F, Reining, L, Godby, RW, Onida, G, Hamann, DR, Allan, DC
Year of Publication2005
JournalZeitschift für Kristallographie
Keywordscomputational crystallography; vibrational properties; elastic properties; specific heat; ABINIT computer program, paper

A brief introduction to the ABINIT software package is given. Available under a free software license, it allows to compute directly a large set of properties useful for solid state studies, including structural and elastic properties, prediction of phase (meta)stability or instability, specific heat and free energy, spectroscopic and vibrational properties. These are described, and corresponding applications are presented. The emphasis is also laid on its ease of use and extensive documentation, allowing newcomers to quickly step in.

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