Hello Shelly and Bruce, Thank you both for replying. I was wondering if there was some obvious reason that I missed. But you're both right, I think I will try to re-orientate the paths to make them more linear and then try the Debye and Einstein models. I may be back for more before I conclude that its bad data quality... Thank you again! han sen On Oct 6, 2010, at 7:02 AM, ifeffit-request@millenia.cars.aps.anl.gov wrote:

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Today's Topics:

1. Re: Ifeffit Digest, Vol 92, Issue 1 (Elsa Sileo) 2. sigma^2 values for multiple scattering paths (Han Sen Soo) 3. More than 256 paths on Mac OS 10.5? (Scott Calvin) 4. Re: sigma^2 values for multiple scattering paths (Shelly Kelly) 5. Re: sigma^2 values for multiple scattering paths (Bruce Ravel)

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Message: 1 Date: Tue, 5 Oct 2010 20:58:03 +0000 (GMT) From: Elsa Sileo To: ifeffit@millenia.cars.aps.anl.gov Subject: Re: [Ifeffit] Ifeffit Digest, Vol 92, Issue 1 Message-ID: <532560.26796.qm@web27807.mail.ukl.yahoo.com> Content-Type: text/plain; charset="iso-8859-1"

Thanks Shelly, ? now atoms is running beautifully!!! ? Elsa ?

--- El s?b, 2/10/10, ifeffit-request@millenia.cars.aps.anl.gov escribi?:

De: ifeffit-request@millenia.cars.aps.anl.gov Asunto: Ifeffit Digest, Vol 92, Issue 1 Para: ifeffit@millenia.cars.aps.anl.gov Fecha: s?bado, 2 de octubre, 2010 14:00

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When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..."

Today's Topics:

???1. Incorrect distances obtaines from Scorodite CIF file (Elsa Sileo) ???2. Re: Incorrect distances obtaines from Scorodite CIF file ? ? ? (Shelly Kelly)

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Message: 1 Date: Fri, 1 Oct 2010 17:06:28 +0000 (GMT) From: Elsa Sileo To: ifeffit@millenia.cars.aps.anl.gov Subject: [Ifeffit] Incorrect distances obtaines from Scorodite CIF ??? file Message-ID: <957578.81901.qm@web27807.mail.ukl.yahoo.com> Content-Type: text/plain; charset="iso-8859-1"

Dear Shelly, thanks?for your answer to the Eo aligment. Now I am attaching the the scorodite CIF?file because I get incorrect As-Fe distances when I use it to obtain the feff path. I hope someone has the answer, ? Elsa ?

? ? ?