Library of pseudopotentials and basis sets

SIMUNE provides a library of transferable pseudopotentials and basis sets for extended list of elements..


SIMUNE provides a set of static binaries of the SIESTA code (versions 4.0, 4.1 and psml-support) for various operating systems: LUNIX (Ubuntu v18.04, v20.04, Debian10), MacOS (Catalina 10.15.7 and lower), and Windows 10. 

Please contact our support team if you are interested in a custom compilation of the SIESTA binary for a cluster or large HPC facility.

Simune Tutorials

SIMUNE has created a number of SIESTA tutorials to achieve effective learning process of the SIESTA code features. The SIESTA tutorials developed by SIMUNE provide a set of examples designed to introduce ab initio Density Functional Theory (DFT) calculations with the SIESTA code. The reader will progressively learn how to run SIESTA calculations, and how to analyse and visualise the output data. Each tutorial is related to a specific feature of DFT emphasising its scientific value.

In addition, a set of theoretical lectures and self-explained SIESTA exercises, created by Prof. Javier Junquera, University of Cantabria, can be found here.


SIMUNE offers intensive training services to guarantee the efficient use of the SIESTA code. We train researchers how to use the full spectrum  of the SIESTA code functionalities.

Discover SIMUNE Case Studies

Simulation of materials properties nowadays is used for broad variety of tasks to solve materials-related challenges. Learn more about application areas.

Do you have a question?

Please contact us. SIMUNE Team is happy to hear from you.