SIESTA material

We can assist you in all necessary steps to obtain a well-converged SIESTA calculation:

  1. Compile the code.
  2. Set up the model system.
  3. Choose appropriate pseudopotentials and basis sets.
  4. And select the specific parameters that define the SIESTA calculation.

We also provide scientific support to analyse and interpret your results.

Who do we Train

SIMUNE offers valuable services to guarantee the efficient use of the code for any SIESTA user (industrial, academic or research).

We assist SIESTA community users with a broader range of possibilities for materials design (obtain new properties linking SIESTA to other codes, develop new interfaces, etc.) or to deal with the daily matters that require valuable time to solve. We also train researchers in the use of the code, help them face their first materials design challenges, use the code efficiently, and shorten the code’s learning curve.

  • Professionals of the Industry
  • Scientists and Researchers
  • SIESTA Community Users
  • Academics

Simune Tutorials

SIMUNE has developed a set of SIESTA tutorials to guide the user during the learning process of the SIESTA code. SIMUNE’s tutorials can be downloaded after logging in.

Additionally, Prof. Javier Junquera has collected theoretical lectures and self-explained SIESTA exercises, compiled during the years in 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.

Check Our Tutorials


Discover our Case Studies

Simulation is used for a wide variety of cases to solve materials-related challenges. Learn more about application areas.

Case Studies

Got any question?

We are happy to hear from you. We adjust our support to meet the users requirements and provide solutions to their specific problem.

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