SIESTA-PRO — Spanish Initiative for Electronic Simulations with Thousands of Atoms: Open Source code with professional support and warranty is an ambitious Spanish and European project that stems as a joint effort between SIMUNE and research groups from the University of Cantabria (UC), Spanish National Research Council (CSIC) and CIC nanoGUNE.

Click here to know more about SIESTA-PRO project

Academic Collaborators


Prof. Emilio Artacho
Prof. Emilio ArtachoHead of the Theory group at nanoGUNE and Professor of Theoretical Mineral Physics at the Cavendish Laboratory of the University of Cambridge
Dr. David López Durán
Dr. David López DuránSIESTA-PRO collaborator of SIMUNE at CIC nanoGUNE

Cantabria University (UC)

Prof. Javier Junquera
Prof. Javier JunqueraSIESTA-PRO collaborator of SIMUNE at Universidad de Cantabria
Dr. Yann Pouillon
Dr. Yann PouillonSIESTA-PRO collaborator of SIMUNE at Universidad de Cantabria

Spanish National Research Council (CSIC)

Dr. Daniel Sánchez-Portal
Dr. Daniel Sánchez-PortalSIESTA-PRO collaborator of SIMUNE at Centro de Física de Materiales - CSIC-UPV/EHU
Dr. Pablo López Tarifa
Dr. Pablo López TarifaSIESTA-PRO collaborator of SIMUNE at Centro de Física de Materiales - CSIC-UPV/EHU

Projects Main Objectives

The implementation of new solutions in SIESTA will increase its predictive capacity in the calculation of material properties. The aim is improving the accuracy of the code and allowing the prediction of specific material properties that are not currently accessible.

Functionalities and methods that are being implemented within the SIESTA code or as post-processing tools are:

  • Implementation of new functional exchange of correlation (Vxc); hybrid functionals — (CSIC, UC)
  • Implementation of Time-Dependent Functional Density Theory (TDDFT) — (CSIC, CIC nanoGUNE)
  • Wannier functions in SIESTA. Improvement in the process of Wannier function minimization — (UC)
  • GW approximation — (CSIC)
  • Band unfolding — (CSIC)

Part of the project tasks are devoted to improve the code robustness and efficiency:

The Graphical User Interface (GUI) ASAP is under development as part of the SIESTA-PRO project. We are designing an intuitive GUI that allows users to effectively learn how to use SIESTA code and get the best out of it.

Currently, efforts are devoted to the development of two specific modules,

ASAP Input Builder: Section of the GUI to select the variables controlling the approximations implemented in the SIESTA code. The alternative manual edition of the input file (.fdf) is also being implemented in the GUI.

ASAP Output Analysis (SIMUNE, CSIC, CIC nanoGUNE): Implementation of a set of tools to visualize relevant electronic material properties from SIESTA output files:

  • Band Structure (& fatbands)
  • Density of States (total and projected)
  • Crystal Orbital Overlap Population (COOP) & Crystal Orbital Hamilton Population (COHP)
  • Band unfolding

Visit the ASAP software page to know more a about it.

ASAP beta testers wanted!
SIMUNE is looking for collaborators to help us evaluating, testing and giving us feedback during the software development process
Please contact us if you are interested in getting access to ASAP.

SIESTA code makes use of pseudopotentials to describe the effects of the nuclei and core electrons of the atoms in the system. A basis set is used to describe the valence electrons. Thus, the quality of a SIESTA calculation strongly depends on the quality of the used pseudopotentials and basis sets.

SIMUNE has generated a database of TRANSFERABLE pseudopotentials. And, to get the best from SIESTA, we have also created OPTIMIZED basis sets for several elements of the periodic table (SIMUNE, CIC nanoGUNE).

Download SIESTA pseudopotentials and basis sets from our database.

Installing SIESTA can sometimes be tedious and difficult. SIMUNE created SIESTA-Docker images to have SIESTA up and running on a machine in just a few steps.

Contact us to request SIESTA images for Docker and run your simulations.

Now SIESTA can be run on Windows. Contact us to have access to the SIESTA executable for Windows 10.

SIESTA package allows to extract several physical information about your target system. However, due to its complexity, it can be challenging to use it properly. Even the installation is not always a trivial task. Thus, it is important for the SIESTA community to have a place to gather and share information and discuss different SIESTA-related topics.

If you have questions or just doubts about SIESTA, please visit the SIESTA Forum.

Extensive SIESTA documentation for users as well as for developers has been developed during the years. We are dedicating efforts to collect existing material and create new documentation that will be available in the SIESTA Wiki.

SIMUNE has received funds to develop the project: “SIESTA-PRO – Spanish Initiative for Electronic Simulations with Thousands of Atoms: Open Source code with professional support and warranty”.

The project (RTC-2016-5681-7) has been funded by the Spanish Ministry of Economy, Industry and Competitiveness and has been co-financed by the European Structural and Investment Funds with the objective to promote technological development, innovation and quality research.