• NAME
• VERSION
• SYNOPSIS
• DESCRIPTION
• COMMAND LINE SWITCHES
• CONFIGURATION AND ENVIRONMENT
• DEPENDENCIES
• BUGS AND LIMITATIONS
• AUTHOR
• LICENCE AND COPYRIGHT

NAME

dfeff - Run Demeter's implementation of Feff6

VERSION

This documentation refers to Demeter version 0.9.26.

SYNOPSIS

  dfeff <--workspace=/path/to/folder/> [options] <myfeff.inp>

If no input file is specified, feff.inp is used. If no workspace is specified on the command line, the current directory is used.

DESCRIPTION

This runs Demeter's implementation of Feff6 somewhat similarly to how the normal Feff behaves. The default behavior of this program is to run through all parts of the Feff calculation, starting with reading the input file and ending with writing the feffNNNN.dat files. However, this program allows considerably more control over the Feff run than you get from the normal Feff.

COMMAND LINE SWITCHES

You can specify a Feff input file at the command line. This input file can have any name (it is not restricted to feff.inp as in Feff6) and need not be in the current working directory nor in the workspace where the Feff calculation will be made. A copy of the input file will be placed in the workspace.

You can specify the folder in which the Feff calculation will be made using the --workspace command line switch.

-w or --workspace

Specify a folder in which to run this feff calculation. If unspecified, the current work directory will be used.

--rmax

Specify a maximum path length, in Angstroms.

--all

Run all parts of Feff. This is the default behavior if none of the following three flags are set.

--potentials

Run the potentials portion of the Feff calculation.

--pathfinder

Run the pathfinder portion of the Feff calculation.

--ff2chi

Write out all feffNNNN.dat files found by the pathfinder.

--save

Save the temporary files written out during the feff calculation.

--keep

Use Feff's curved wave keep criterion when generating feffNNNN.dat files.

-q or --quiet

Suppress screen messages during the Feff run.

-v or --version

Display version information and quit.

-h or --help

Display help information and quit.

CONFIGURATION AND ENVIRONMENT

See Demeter::Config for a description of Demeter's configuration system. See the feff configuration group.

DEPENDENCIES

This script uses Term::ANSIColor to color the terminal output, but it defaults gracefully to colorless output if this module is not available.

The dependencies of the Demeter system are in the Build.PL file.

BUGS AND LIMITATIONS

See Demeter::Feff and Demeter::ScatteringPath for bugs and limitations of the underlying libraries.

There should be an option for running Feff's pathfinder for the sake of bug testing Demeter's pathfinder or for using paths with more than 4 legs.

Please report problems to the Ifeffit Mailing List (http://cars9.uchicago.edu/mailman/listinfo/ifeffit/)

Patches are welcome.

AUTHOR

Bruce Ravel (http://bruceravel.github.io/home)

http://bruceravel.github.io/demeter/

LICENCE AND COPYRIGHT

Copyright (c) 2008-2018 Bruce Ravel (http://bruceravel.github.io/home). All rights reserved.

This module is free software; you can redistribute it and/or modify it under the same terms as Perl itself. See perlgpl.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.