Want  to learn how to use one of most popular first-principles simulation code ?


The ABINIT software – with more than 1500 registered users – is nowadays a well-established open-source software package for the first-principles calculations of the properties of condensed matter (several thousands of citations). One of the strengths of the package is the straightforward computation and easy analysis of various physical quantities: thermodynamical properties, response to perturbation, excited states, strong electronic correlations, etc.

Although the basic usage of ABINIT is available to everyone thanks to tutorials, practical guidelines from experienced users can be helpful to facilitate an advanced and effective use.

To use electronic structure codes efficiently, it is very important

  • To deeply understand the connection between the input parameters and the physics.

  • To adapt the calculation cases to the computing architecture. The use of supercomputers, in particular, requires some expertise.


The goal of the school is thus to make the link between, on one side, the theoretical framework and, on the other side, this practical "how to" to extend standard electronic structure calculations to large systems and more complex physics.

During the week, the participants will also learn the relevant techniques to tune ABINIT in order to use it most effectively. They will benefit from direct interaction with developers and experienced users.

At the end of the school, participants should be able to perform simulations on more complex or larger systems, and/or for longer simulation times.

Theoretical lectures and hands-on sessions will be proposed, using the ABINIT software.

Optional labs will be available for those who want to get an insight on more specialized topics (phonons, energetic landscape, strong correlations, ...).

Hands-on sessions will benefit from the CEA Very Large Computing Center (TGCC) resources on hundreds of processors.




Bernard Amadon, Sandra Boullier, Boris Dorado, Grégory Geneste, François Jollet, Marc Torrent
CEA, DAM, DIF, F-91297 Arpajon, France