For more information on actually generating and testing a pseudopotential, see this ‘intermediate’ tutorial.
Even if we do not worry about creating the pseudopotential, we cannot really treat it completely as a black box. In this short tutorial, still to be finalized, we will discuss some basic concepts of the use of pseudopotentials in Siesta, and particular aspects to take into account.
Types of pseudopotential files and where to find them.
Traditional PSF pseudopotentials.
Newer PSML pseudopotentials. The Pseudo-Dojo database.
Core/valence configuration of the pseudopotential and its influence on basis-set generation.
Handling of semicore states.
The Kleinman-Bylander transformation and its options. Ghosts.
Does the pseudopotential affect the real-space cutoff needed in Siesta?