HOW TO USE SIESTA EFFICIENTLY
SIMUNE has developed a set of SIESTA tutorials to guide the user during the learning process of the SIESTA code. Examples of SIMUNE’s tutorials (T1 and T3) can be downloaded at the end of this page after log in. Contact us if you are interested to have access to more tutorials.
Additionally, Prof. Javier Junquera has collected theoretical lectures and self-explained SIESTA exercises, compiled during the years on many schools and tutorials, that can be accessed here.
The SIESTA tutorials developed by SIMUNE provide a set of example problems 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 extract and visualise data from the output. Each tutorial introduces a new feature of DFT calculations emphasizing the scientific value.
The user must be aware that the exercises treated in the tutorials are 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). In the exercises, some of these parameters have been chosen for you to speed up the calculations, and might not be converged.