.... 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
On Monday 11 July 2005 14:47, Frenkel, Anatoly wrote:
..... 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.
Hmm... weird. I did not know that. I feel compelled to point out that anyone -- Anatoly, Mark Mark, *anyone* -- can change the source to feff6L, the version that ships with Ifeffit, to fix this or any other user interface shortcoming. If you do so, let us know about it here on the list so the change (if it's a good one) can be rolled back into the Ifeffit distribution. "And that," he pontificates, "is the beauty of open source...." B -- Bruce Ravel ----------------------------------- bravel@anl.gov -or- ravel@phys.washington.edu *** My cell phone number has changed. Please ask if you need the new number Environmental Research Division, Building 203, Room E-165 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/
participants (2)
-
Bruce Ravel -
Frenkel, Anatoly