Pseudopotentials
SIESTA requires a norm-conserving pseudopotential (in PSML format) for each species in your calculation. SiestaStudio manages this for you through the PseudoDojo integration.
Automatic resolution
When you set up a calculation, SiestaStudio checks whether pseudopotentials for each species are available in the PseudoDojo catalog. If they are, they are resolved and bundled automatically when you download or submit your calculation.
Manual selection
Open the Pseudopotentials panel to review which files are assigned to each species. You can:
- Browse the PseudoDojo catalog and pick a specific functional or relativistic variant.
- Upload your own PSML file if the automatic selection is not suitable.
In the download bundle
When you download a calculation, the pseudopotential files are placed alongside
the .fdf so that SIESTA can find them without any extra setup.