The fhi98PP pseudopotential program

The package fhi98PP [1] in the present update of 27-06-03 allows one to

- 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.


The source distribution is available from the download page.


  1. M. Fuchs, M. Scheffler, Comput. Phys. Commun., Comput. Phys. Commun. 119, 67-98 (1999),
    "Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems
    using density-functional theory"

    pdf (reprint)]
    [abs,src,ps], European mirror: [abs,src,ps]
  2. D. R. Hamann, Phys. Rev. B 40, 2980 (1989).
  3. N. Troullier, J. L. Martins, Phys. Rev. B 43, 1993 (1991).
  4. X. Gonze, R. Stumpf, M. Scheffler, Phys. Rev. B 44, 8503 (1991).
  5. M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comput. Phys. Commun., 107, 187 (1997)
    [pdf (reprint)]
    [abs,src,ps], European mirror: [abs,src,ps]

Home page of the Theory Department of FHI.

Last modified: Fri Aug 1 15:00:00 METDST 2003