[Ifeffit] "RE: Contents of Ifeffit digest..."

14 Jul 2012


      Hi Matt: Thanks for your response. First of all I am beginner in this issue. Because of my little experience I don't know exactly how to specify my problem but I think you write an interesting phrase in your response: "are you 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".I don't know how to create a robust fitting model to distinguish random substitution from ordered substitution of the example found in Bruce site about AgBr(1-x)Clx. What are the parameters that I must consider to fit the spectra and to verify if exist random or ordered substitution? I am attaching a document very explicit about this. Thanks again.  
 Jhonny Huertas Flores
Rio de Janeiro-Brasil
...
From: ifeffit-request@millenia.cars.aps.anl.gov
Subject: Ifeffit Digest, Vol 113, Issue 12
To: ifeffit@millenia.cars.aps.anl.gov
Date: Sat, 14 Jul 2012 13:42:01 -0500
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1. Re: Ifeffit Digest, Vol 113, Issue 11 (johnny huertas)
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Message: 1
Date: Sat, 14 Jul 2012 17:51:20 +0000
From: johnny huertas 
To: Lista fe IFEFFIT 
Subject: Re: [Ifeffit] Ifeffit Digest, Vol 113, Issue 11
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Hi Matt:Thanks for your response. First of all I am beginner in this issue. Because of my little experience I don't know exactly how to specify my problem but I think you write an interesting phrase in your response: "are you 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".I don't know how to create a robust fitting model to distinguish random substitution from ordered substitution of the example found in Bruce site about AgBr(1-x)Clx. What are the parameters that I must consider to fit the spectra and to verify if exist random or ordered substitution? I am attaching a document very explicit about this. Thanks again.
Jhonny Huertas Flores
Rio de Janeiro-Brasil
...
From: ifeffit-request@millenia.cars.aps.anl.gov
Subject: Ifeffit Digest, Vol 113, Issue 11
To: ifeffit@millenia.cars.aps.anl.gov
Date: Sat, 14 Jul 2012 12:00:01 -0500
Send Ifeffit mailing list submissions to
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or, via email, send a message with subject or body 'help' to
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When replying, please edit your Subject line so it is more specific
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Today's Topics:
1. problems (johnny huertas)
   2. Re: problems (Matt Newville)
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Message: 1
Date: Fri, 13 Jul 2012 22:21:50 +0000
From: johnny huertas 
To: 
Subject: [Ifeffit] problems
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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.  
Jhonny Huertas Flores
Rio de Janeiro-Brasil