[Ifeffit] Some questions about ATOMS and FEFF

[Barton, David (DG)]

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 at dow.com 


> -----Original Message-----
> From: ifeffit-bounces at millenia.cars.aps.anl.gov 
> [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of Patoo
> Sent: Sunday, January 16, 2005 9:07 AM
> To: ifeffit at 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 at icmo.u-psud.fr 
> web site : http://patoo.hope.free.fr
> 
> ***********************************************************
> 
> 
> 
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