Patrick, Welcome to the mailing list! This list is an excellent forum for newcomers and veterans alike.

2) Running the FEFF6 software directly or through the Artemis bundle, I never get any "chi.dat" output file as a weighted sum of the individual

This feature is built into Artemis. After you run the FEFF calculation with Artemis and choose which paths to import, just highlight the paths in the DATA & PATHS window that you would like to sum and then choose DATA-->SUM OF PATHS-->SELECTED DATA PATHS from the menu. This will produce the chi(k) sum which can be plotted along with your data set. A shortcut to this menu item can also be found by right-clicking on the selected paths and choosing DATA-->SUM OF PATHS-->SELECTED DATA PATHS. I often use this feature to get a rough feeling for the relative contributions of each path in the calculation by plotting the SUM along with all of the individual paths. Have Fun, Dave _________________________________ David Barton, PhD. The Dow Chemical Company Catalysis R&D 1776 Building Midland, MI 48674 USA Ph: (989) 636-4753 Fax: (989) 638-6225 Email: dgbarton_remove_me@dow.com

-----Original Message----- From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Patoo Sent: Sunday, January 16, 2005 9:07 AM To: ifeffit@millenia.cars.aps.anl.gov Subject: [Ifeffit] Some questions about ATOMS and FEFF

Hi,

I am just starting to work with the ARTEMIS/ATHENA software suite for EXAFS data processing and analysis and a newcomer in this mailing list. This project is really very nice and useful for the EXAFS community and I really enjoy to learn how to use it. I read most of the documents which are available on the website and around, but I have already two questions : 1) in the "feff.inp" command file, what are the options of the cards CONTROL and PRINTS 2) Running the FEFF6 software directly or through the Artemis bundle, I never get any "chi.dat" output file as a weighted sum of the individual "feffNNNN.dat" individual path contribution. Is there any forgotten option to get it ?

Thanks in advance for your help

Patrick

-- *********************************************************** Dr. Patrick Judeinstein R.M.N. en Milieu Orienté, (UMR 8074), Bâtiment 410 I C M M O (Institut de Chimie Moléculaire et des Matériaux d'Orsay) Université Paris-Sud, 91405 Orsay Cedex - France Tel : +33 (0)1 69 15 70 17 ou ++ 33 (0)1 69 15 47 68 ; Fax + 33 (0)1 69 15 81 05

e-mail : pjudeins@icmo.u-psud.fr web site : http://patoo.hope.free.fr

***********************************************************

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