[Ifeffit] Different Enot for different shells

Carlo Segre segre at iit.edu
Wed May 30 09:46:51 CDT 2018

Hi Abdul:

Start with the same Enot.  It is possible that different Enot values are 
appropriate, you always want to start with the simplest model and only 
modify it if all indications point to it.

In my work with perovskites, I have rarely if ever needed to use more than 
one Enot, particularly with samples at room tempearture.


On Wed, 30 May 2018, Abdul Ahad wrote:

> Hi all,
> Again i have a question to experts.
> Suppose i have bond length information via first shell fitting. And by
> symmetry of crystal structure i know that higher shell should be double of
> that bond length .....like lattice parameter that is just double of
> particular bond length (Metal to metal distance which should double of
> Metal to oxygen which is observable via first shell). I would like to know
> that in this case my Enot will be same or different as in first shell or i
> have to Guess another enot, Then how can i control all these parameters.
> Thanks in advance

Carlo U. Segre -- Duchossois Leadership Professor of Physics
Interim Chair, Department of Chemistry
Director, Center for Synchrotron Radiation Research and Instrumentation
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
segre at iit.edu   http://phys.iit.edu/~segre   segre at debian.org

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