fhi98PP

Abstract

"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." - http://th.fhi-berlin.mpg.de/th/fhi98md/fhi98PP/