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.
Bibliographical note© 2005 Oldenbourg Wissenschaftsverlag. Published in Zeitschrift für Kristallographie and uploaded in accordance with the publisher's self archiving policy.
- computational crystallography
- vibrational properties
- elastic properties
- specific heat
- ABINIT computer program
- FUNCTIONAL PERTURBATION-THEORY
- EFFECTIVE CHARGES