[Ifeffit] A question

Frenkel, Anatoly frenkel at bnl.gov
Mon Jul 11 14:47:56 CDT 2005

.... 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.


-----Original Message-----
From: ifeffit-bounces at millenia.cars.aps.anl.gov
[mailto:ifeffit-bounces at millenia.cars.aps.anl.gov]On Behalf Of Scott
Sent: Monday, July 11, 2005 2:25 PM
To: XAFS Analysis using Ifeffit
Cc: SCalvin at 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
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