Theoretical and Practical sessions using Siesta: by Javier Junquera

Junho 12, 2016

O professor Javier Junquera, um dos desenvolvedores do SIESTA montou um tutorial com várias palestras, exercícios e exemplos sobre como utilizar o programa. Vejam abaixo e visitem sua página. 

Self-explained SIESTA tutorial

Updated April 2016

      Here we present a collection of theoretical lectures and self-explained SIESTA exercises compiled during the years on many schools and tutorials. I would like to acknowledge the collaboration of the SIESTA team during the preparation, testing, and cleaning of the exercises:
Emilio Artacho CIC Nanogune San Sebastián (Spain)
Julian Gale Curtin University of Technology Perth (Australia)
Alberto García Institut de Ciència de Materials de Barcelona (ICMAB-CSIC) Barcelona (Spain)
José Soler Universidad Autónoma de Madrid Madrid (Spain)
Pablo Ordejón Institut Català de Nanociència i Nanotecnologia (ICN2) Barcelona (Spain)
Daniel Sánchez-Portal Unidad de Física de Materiales, Centro Mixto CSIC-UPV/EHU San Sebastián (Spain)

      The present exercises are just simple examples to show how-to run different capabilities of SIESTA. Before running a calculation for production, test the pseudopotentials, basis sets, and perform the convergence tests (mesh cutoff, k-grid sampling, etc). Some of these parameters have been chosen for you to speed up the calculations, and might not be converged. 

      Please, report any error or mistake that you could detect on these exercises to: javier.junquera -- 


Some openings for PhD fellowships funded by the University of Cantabria are available. If you are a Master student who wish to work in the field, please take a look at this call 

The Theory of Condensed Matter Group at the University of Cantabria is willing to support personal applications to PhD and post-doctoral fellowships offered by funding agencies from Spain and Europe (through the Marie Skłodowska-Curie actions) 

Theoretical sessions

Updated October 2015

  1. Fundamentals: the quantum mechanical many-body problem and the Density Functional Theory approach 
    PowerPoint Version -- pdf Version 

  2. How to run Siesta 
    PowerPoint Version -- pdf Version 

  3. Pseudopotentials 
    PowerPoint Version -- pdf Version 

  4. Atomic orbitals of finite range as basis sets 
    PowerPoint Version -- pdf Version 

  5. Brief introduction to the internal algorithms for computation of matrix elements and the electronic structure 
    PowerPoint Version -- pdf Version 

  6. Simulations of periodic systems. The sampling in reciprocal space. Computation of band structures in solids. 
    PowerPoint Version -- pdf Version 

  7. Calculations of vibrational spectrum and phonons 
    PowerPoint Version -- pdf Version 

Practical sessions using Siesta

Updated April 2016

  1. Basic exercises 

  2. Setting up the atomic structure 

  3. Pseudos (work done in deep collaboration with Alberto García) 

  4. Basis sets 

  5. Converging the simulations 

  6. Computing structural and electronic properties of materials 

  7. Computing vibrational properties of materials 

  8. Molecular Dynamics 

  9. Playing with the electrostatic boundary conditions 

  10. Interface with WANNIER90 

  11. Complete characterization of a material: the case of SrTiO3