Todd, Bruce,
On Wed, Jan 9, 2013 at 2:05 PM, Bruce Ravel
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.
For Feff6L (the one that comes with ifeffit), tabs (and most other non-printable ASCII characters other than newline and carriage-return) are replaced by spaces before parsing, so tabs and spaces can be mixed without trouble. I can't say how Feff8 or Feff9 handles tabs. Keywords do need to be in upper case. You know, to make it look more Fortran-y and like we're doing REAL WORK HERE. Cheers, --Matt