- Generate norm-conserving pseudopotentials of the Hammann [2] and Troullier-Martins [3] types, employing common parameterizations of the local-density approximation and generalized gradient approximations for exchange and correlation.
- Check the transferability of one's pseudopotentials, in particular
to search for unphysical ghost states
of their fully separable (Kleinman-Bylander) representation [4].
- Spin-polarized atoms can be calculated, and pseudopotentials for exact Kohn-Sham exchange calculations can be produced. These features are at a developmental stage and require care.
A database of generic input data files for most elements is part of this package. General background about pseudopotentials and practical considerations for generating them may be found in [1]. A hands-on tutorial and worked-out examples are available as well.
Unix c-shell scripts serve as command-line interfaces to facilitate the above tasks. Their pseudopotential output is compatible with the input format of the fhimd program [5] and can be readily adjusted to fit other codes. For visual inspection of results, these scripts provide graphics files to be viewed with the public domain plotting tool XMGRACE.