Conference Workshops

Workshop: SIESTA-PRO: Professional Software Ready for Industry


The workshop covers the following topics:

  • Introduction to SIMUNE and SIESTA
  • SIESTA-PRO: SIESTA code ready for the industry
  • SIESTA code: main technical features
  • Hints to perform and accurate and well-converged siesta calculation
  • Input file. Principal siesta input parameter
  • Pseudopotential
  • Basis set. The delta-test
  • Analyzing the results. Post-processing siesta output
  • round table discussion and closing remarks


Simune Atomistics S.L. (SIMUNE) [1] is a company launched in 2014 as a joint venture of a group of scientific experts and the Nanoscience Cooperative Research Center CIC nanoGUNE [2] SIMUNE was created to capitalize the experience and know-how of a group of scientists, international experts in computational simulations of materials.

In 2015, SIMUNE established a strategic partnership with SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) [2]. SIESTA is both a method and its computer program implementation to perform efficient electronic structure calculations and ab-initio molecular dynamics simulations of molecules and solids.


This workshop will cover the SIESTA package, the support service offered by SIMUNE and the software SIESTA-PRO; the software currently under development by SIMUNE on top of the existing SIESTA code to facilitate its professional use.


First, we will present the main technical features of SIESTA code. Next,  we will provide useful hints to perform an accurate and well-converged SIESTA calculation. We will also introduce SIMUNE protocols for the generation of pseudopotentials and the construction of basis sets of strictly localized numerical atomic orbitals. Finally, we will give a detailed view of the post-processing SIESTA-PRO analysis tool.



  3. J. M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón and D. Sánchez-Portal, J. Phys.: Condens. Matter 14 (2002) 2745