.... and if you use SS and OVERLAP cards in FEFF, use Bohr's units, which is cute but I hope they will convert this units to Angstroms some day. Anatoly -----Original Message----- From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov]On Behalf Of Scott Calvin Sent: Monday, July 11, 2005 2:25 PM To: XAFS Analysis using Ifeffit Cc: SCalvin@slc.edu Subject: Re: [Ifeffit] A question At 11:45 AM 7/11/2005 -0500, Bruce wrote:
On Monday 11 July 2005 10:39, Mark Mark wrote:
Hi Thank you all for the help. I wonder if I have to use X,Y, and Z parameters while originating a feff input file from ATOM or I can use X/a, Y/b, and Z/c parameters. I appreciate all the help.
I don't quite understand the question, but perhaps an example of an atoms input file would help clarify. This is taken from the examples that come with the software:
I would add to Bruce's comment that the FEFF.INP file then gives coords in terms of angstroms, rather than the cell coordinates ATOMS uses. So if you create or modify a FEFF.INP file directly, use angstroms. For an ATOM.INP file use cell coordinates. --Scott Calvin Sarah Lawrence College _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit