Multi-Dataset

This article presents a series of sophisticated ABINIT input files demonstrating multi-dataset calculation techniques for aluminium systems, including k-point convergence studies, smearing temperature optimisation, and structural relaxation across diverse crystallographic configurations from bulk FCC to extended slab geometries.

This guide presents a series of ABINIT input file examples for silicon calculations, demonstrating various computational workflows including k-point convergence studies, structural optimisation, and band structure calculations. These examples illustrate the effective use of multi-dataset functionality to streamline complex computational tasks in density functional theory.