Pseudopotentials for SIESTA

SIESTA uses pseudopotentials to represent the electron-ion interaction (as do most plane-wave codes and in contrast to so-called "all-electron" programs). In particular, the pseudopotentials are of the "norm-conserving" kind.

Pseudopotentials can be generated and tested by a number of programs:

• Until recently the SIESTA distribution included the ATOM program, but it is no longer bundled due to licensing issues. If you are an academic user, you can download it from here.

• For non-academic users, or for those looking for more pseudopotential options, we recommend a visit to the Virtual Vault for Pseudopotentials. Use one of the pseudopotential generators listed as providing output compatible with Siesta (such as APE) and follow the proper procedures for testing.

  Remember that all pseudopotentials should be thoroughly tested before using them. (See the standard literature on pseudopotentials and the user manuals for ATOM and other generation codes for more information on testing).

  It follows that databases of pseudopotentials should be used with care. Unless an explicit description of the generation conditions and testing procedures is given, a pseudopotential found in a database should be treated as a starting point for further refinement.

  An example of this kind of database is the one generated by translating into the .psf format the pseudopotentials generated with the fhi98pp program for the Abinit project. It can be found here.