Hi,
On Fri, Jul 13, 2012 at 5:21 PM, johnny huertas
Members of list: I have some problems to resolve a question. I have been working a lot in fit the AgBr(1-x)Clx example of FEFFIT site. My fits were good in my opinion, but I don't know how to identify the Br and Cl atomic distribution around Ag (random or specific?). I didn't find any example about this in the site. Conversely I have made some attempts to identify such distribution. I have made two fits preparing for each one feff file, a feff file puting Br and Cl atoms in face and other in medirian position around Ag knowing the CN=6 of this central atom and fiting only the first shell. Unfortunatelly I don't have found satisfactory results because the paremeter are equal in both cases. I would like you help showing a similar example. Thanks.
As is often requested on this list, it would be most helpful if you asked specific questions, and possibly post a project of what you've done and a clear explanation of what you are trying to do. Open ended questions are just too difficult to address. Are you asking how to include both Ag-Br and Ag-Cl in a fit, or asking if you can distinguish random substitution from ordered substitution? I'm not sure why the Ag-Br and Ag-Cl parameters would be the same, but it's too hard to speculate without knowing what you actually did. --Matt