[Ifeffit] [EXTERNAL] Ifeffit Digest, Vol 119, Issue 15

[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.

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 at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
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