On Wednesday, January 09, 2013 07:43:34 PM Monson, Todd wrote:
When making my own feff input file, how should the data be delimited. When looking at existing feff input files I see a mixture of different spaces and tabs and am unsure how I should separate coordinates, ipots, tags, etc.
Todd, Whitespace barely matters. I'd recommend using spaces rather than tabs (but, in truth, I don't recall off the top of my head how Feff deals with tabs). Put Feff keywords in uppercase. Make sure the file ends in a new line. Other wise order of keywords doesn't matter. Atoms puts all keywords above the POTENTIALS list and the POTENTIALS list above the ATOMS list, but even that ordering doesn't matter. The best way to determine if a feff.inp file will work with feff is to point feff at it. If it finds something it doesn't like, it will give you some sort of error message. Good luck, B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel