SiestaStudio

Your first calculation

This walkthrough takes you from a blank studio to a saved, ready-to-run .fdf file. It assumes you have already created an account.

For a complete worked example, from a database structure to a SIESTA run and its results, follow the tutorial Your first calculation: MgO.

1. Import a structure

Open the Structure panel and do one of the following:

  • Upload a CIF, FDF, or XV file from your computer.
  • Search OPTIMADE to find a structure by formula or material ID.
  • Build from scratch using the interactive structure builder.

The structure appears in the 3D viewer on the right.

2. Configure parameters

Work through the parameter panels — General, Basis Set, k-points, Exchange-Correlation, and others — adjusting the settings for your calculation. The live .fdf preview updates as you type.

The Diagnostics tab on the right flags anything that looks wrong before you run, with an estimate of the run time and memory (see Validation and FDF preview).

3. Save and export

Click Save calculation in the header to store the calculation in a project. To run it, download the input files and put them in one folder:

  • the calculation: Write Calculation File (.fdf) in the Calculation tab;
  • the structure: Write Structure File (.fdf) in the Structure tab;
  • the pseudopotentials: the Pseudopotentials button in the header, then Download All (ZIP).

Your first calculation: MgO goes through these steps with screenshots.

Next steps