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.


T01 – The SIESTA Package – Code Compilation
T02 – SIESTA Execution
T04 – Atomic Orbital of finite range as a basis set – Basis set convergence
T05 – Optimization of material properties – Equilibrium bulk structure 
T06 – Optimization of material properties – Band Structure
T07 – Optimization of material properties – Density Of States (DOS)
T08 – Optimization of material properties – Charge Density 
T09 – Molecular Dynamics in SIESTA 
T10 – LDA+U Approximation in SIESTA 
T11 – Real-time TDDFT with SIESTA 
T12 – GW Approximation: MBTP-LCAO code 

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