Abinit School 2019

ABINIT school on ground state and linear response properties

Prague, Czech Republic, 2–6 September 2019

In this 5-days ABINIT school we taught the capabilities of ABINIT for ground state, linear-response properties and molecular dynamics as well as the most recent advances made in the code: noncollinear magnetism and linear response with magnetic field, PIMD, second-principles MULTIBINIT code. This gave the participants a strong knowledge of how to use the ABINIT capabilities for newcomers but also about the capabilities of the latest developments for more advanced users. In this school we thus proposed to focus on the following topics:

Ground state properties (electronic density, collinear and non-collinear magnetism, atomic and cell relaxations).
Linear response as implemented through the DFPT for atomic, strain, electric and magnetic field perturbations (phonons, Born and magnetic effective charges, dielectric, elastic, piezoelectric, and magnetoelectric tensors, nonlinear electro-optical coefficients, Raman intensities, magnetic susceptibility).
Berry phase calculation of the polarization.
Applied electric/displacement and magnetic fields.
Efficient post-processing of the data with internal tools (Abipy, Agate) and how to analyse displacive phase transitions (symmetry adapted mode, etc).
Introduction to the second-principles MULTIBINIT code for crystal simulations of large cells with temperature effects and dynamics.
Introduction for efficient use of parallel and highly parallel implementations of ABINIT.

The format of the school involved theoretical lectures in the morning and application tutorials in the afternoon. There were 48 participants (37 from abroad).

Access to a few desktop computers for the tutorials was provided but the participants were strongly encouraged to arrive with their own laptops. We supposed that prior to the meeting, the participants would have already installed Linux and a parallel version of the latest version of ABINIT properly compiled on their laptops. We also expected that the applicants would have completed the 4 first basic tutorials (https://docs.abinit.org/tutorial/) before their arrival.

A prerequisite to follow this school was to have read and possibly done the first two tutorials on Abinit basic concepts to understand the very basics of running Abinit in Linux command line and be a bit familiar with the input files and basic input variables.