Calculations
A calculation is a saved SIESTA input: the structure, parameter settings, and
the resulting .fdf file. Calculations live inside a project.
Saving a calculation
From the studio editor, click Save. If you have not yet opened a project, you are prompted to create or choose one. The calculation is saved with the current parameters and a timestamp.
Opening a calculation
Go to the project view and click on a calculation. The studio editor opens with all parameter panels restored to the saved state. You can make changes and save again, which creates a new snapshot rather than overwriting.
Downloading
On the Calculations page, Download input files (.zip) in a calculation's
view (or .zip in its row) gives a ZIP with the two files SIESTA needs: the
calculation file, <label>.fdf, and the structure file it includes,
<label>_structure.fdf. Unpack them into one folder. Select several calculations
and click Export ZIP to get them all, one folder each.
The pseudopotentials are not in the ZIP. Get them in the studio from Pseudopotentials > Download All (ZIP) and put them in the same folder.
Running on a cluster
From the calculation view, click Run on cluster to submit the job to one of your connected HPC clusters. See Run on cluster for details.