Pseudopotentials

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.

  • Heuristics

  • Handling of semicore states.

• The Kleinman-Bylander transformation and its options. Ghosts.

• Does the pseudopotential affect the real-space cutoff needed in Siesta?