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.

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 Validation panel shows a health score and flags anything that looks wrong before you run.

3. Save and export

Click Save to store the calculation in a project, or click Download FDF to get the file immediately. The downloaded archive includes your .fdf and any pseudopotential files that were resolved automatically.

Next steps

• Run on a cluster — submit the job from within the studio.
• Building inputs overview — deeper detail on each input panel.