As a first step, one can generate AE Kohn-Sham orbitals and one-electron levels for the reference configuration. This is done by using executable ld1.x. You must specify in the input data:
atomic symbol,A complete description of the input is contained in the documentation. For accurate AE results in heavy atoms, you may want to specify a denser radial grid in r
electronic reference configuration,
exchange-correlation functional (default is LDA).
Before you proceed, it is a good idea to verify that the atomic data you just produced actually make sense. Some kind souls have posted on the web a complete set of reference atomic data :
http://physics.nist.gov/PhysRefData/DFTdata/These data have been obtained with the Vosko-Wilk-Nusair functional, that for the unpolarized case is very similar to the Perdew-Zunger LDA functional (this is hte LDA default).
The generation step is also done by program ld1.x. One has to supply, in addition to AE data:
a list of orbitals to be pseudized, with pseudization energies and radii,plus a number of other optional parameters, fully described in the documentation.
the filename where the newly generated PP is written,