The FEFF Users Guide

From FEFF

The current FEFF Users Guide is organized differently from previous versions, partly because of the increased number of input cards and program modules ; and partly because we have introduced a Graphical User Interface or GUI referred to as JFEFF, which can simplify running feff.

The next chapter is a quick start guide to feff and shows how to run a simple calculation using the GUI. We recommend that new users start here. It is also a nice introduction to the new GUI.

The following chapter describes all of FEFF's input options, which are specified through CARDS in the input file. While these cards were, in previous versions of feff, organized by the part of feff that they "belong" to, cards are now presented in the same way that they appear in the GUI. First, we discuss cards that specify the system under consideration (molecule, cluster, crystal ...). Then we discuss cards that specify which type of spectroscopy or material property will be calculated. All of these cards tend to affect various parts of the feff program. Lastly, we discuss more specialized cards that do ffbelong" to a given part of feff.

The list of cards is followed by a brief description of input and output files.

The last core chapter is devoted to calculation strategies. Here, we discuss in more detail the recommended ways of calculating various spectra, accounting for spin variables, obtaining XMCD spectra, and so on.

Finally, the last pages of the UG comprise installation instructions, license information, and other technical information.

The following table clarifies typographical conventions.

Table 1.1: Typographic conventions in this document

font denotes
small caps names of programs
typewriter font contents of files
`quoted typewriter font' file names
ROMAN CAPITALS names of cards in the `feff.inp' file
slanted typewriter font commands executed at a command line




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