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Slab Calculations and Surface Simulations with FHI-aims

This tutorial introduces the main concepts of ab initio surface simulations and slab creation. This tutorial can be used as preparation for the tutorial Introduction of ab initio thermodynamics and REGC.

This tutorial was a joint work by (in alphabetical order) Volker Blum, Sebastian Kokott, and Konstantin Lion.

Objectives of This Tutorial

  • Creating slab structures for FHI-aims
  • Slab calculations in FHI-aims


  • A sufficient understanding about the basics of running FHI-aims is required. Please review our tutorial Basics of Running FHI-aims tutorial if you have not yet done so and/or if you are unfamiliar with the code.

  • A sufficiently powerful computer. For this tutorial a laptop with at least two (physical cores) should be sufficient.

  • The FHI-aims code distribution must be present on your computer.

  • A python installation with the ASE and/or pymatgen libraries.

The complete set of input and output files of this tutorial are available at, which can be easily obtained by cloning this repository onto your own computer.

The following links contain useful information and tools regarding this tutorial and FHI-aims in general: