Re: [Ifeffit] Ifeffit Digest, Vol 80, Issue 1
Thank you Dr. Segre,
So I should not be skeptical if my fitting results return a high Debye
Waller value for my first shell as compared with the second shell.
I appreciate your help.
Hashem Stietiya
On Fri, Oct 2, 2009 at 12:00 PM,
Send Ifeffit mailing list submissions to ifeffit@millenia.cars.aps.anl.gov
To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request@millenia.cars.aps.anl.gov
You can reach the person managing the list at ifeffit-owner@millenia.cars.aps.anl.gov
When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..."
Today's Topics:
1. Debye Waller for first shell and second shell (Hashem Stietiya) 2. Re: Debye Waller for first shell and second shell (Carlo Segre)
----------------------------------------------------------------------
Message: 1 Date: Fri, 2 Oct 2009 11:04:45 -0500 From: Hashem Stietiya
Subject: [Ifeffit] Debye Waller for first shell and second shell To: ifeffit@millenia.cars.aps.anl.gov Message-ID: Content-Type: text/plain; charset="iso-8859-1" Dear All,
Does the Debye Waller value for the first shell have to be smaller than that of the second shell? can you have a situation where the Debye Waller value for the Zn-O first shell is 0.011 and for the Zn-Fe second shell is 0.003? so if there is thermal or static disorder in the first coordination shell,that must be the case for the second coordination shell?
Best Regards,
Hashem Stietiya Louisiana State University
Hi Hashem: My perspective is that you ALWAYS need to be skeptical of any fitting results you obtain. YOu need to decide if they are consistent with standards, if there is a reasonable explanation of why they come out the way they do, etc. That is not to say that they will be wrong but always take it cautiously. Carlo On Fri, 2 Oct 2009, Hashem Stietiya wrote:
Thank you Dr. Segre,
So I should not be skeptical if my fitting results return a high Debye Waller value for my first shell as compared with the second shell.
I appreciate your help.
Hashem Stietiya
On Fri, Oct 2, 2009 at 12:00 PM,
wrote:
-- Carlo U. Segre -- Professor of Physics Associate Dean for Graduate Admissions, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre@iit.edu http://www.iit.edu/~segre segre@debian.org
On Friday 02 October 2009 01:15:25 pm Hashem Stietiya wrote:
So I should not be skeptical if my fitting results return a high Debye Waller value for my first shell as compared with the second shell.
Hashem, Carlo is of course correct to preach constant scepticism. That said, there are reasons that a first shell sigma^2 might be bigger than the second shell. I don't know what they might be in your case becasue I have no idea what you are working on. Your question, though, touches upon a more general statement that is just as true when your fitting parameters are unsurprising as when they are surprising. If you cannot understand the physical meaning of your fitting parameters, if you cannot explain their values in terms of something known or suspected about the structure, then you haven't really done anything by fitting other than to make a pretty picture. *Every* parameter has to be interpretable. If there is a physical reason to expect the first shell sigma^2 to be big, fine. If you cannot understand that result in some sensible manner, then your fitting model is problematic. In any case -- surprising results or otherwise -- it is incumbant upon the person pushing the big, green button to understand and interpret the results of the fit. HTH, B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
participants (3)
-
Bruce Ravel
-
Carlo Segre
-
Hashem Stietiya