[Ifeffit] Applicable scope of delr=alpha*reff

woschangqiang woschangqiang at 126.com
Wed Aug 3 07:19:51 CDT 2016

Than you very much for the provided link from Bruce Ravel and answer from Scott Calvin.

At 2016-08-02 20:58:36, "Scott Calvin" <scalvin at sarahlawrence.edu> wrote:
If you think it’s plausible that the crystal is expanded or contracted isotropically and homogeneously, then it’s a model worth trying. It’s usually my first model for fitting just about any crystalline material. Often, the resulting fits are not good, and then I have to try other models. But sometimes, particularly when the differences from my model structure are small, it works fairly well.

In terms of the criteria I described here and elsewhere, it has the advantage of “simplicity” under criterion 4. Whether or not it produces a good fit under the other criteria is, of course, something that you have to find out for each system.

—Scott Calvin
Sarah Lawrence College

On Aug 2, 2016, at 6:27 AM, woschangqiang <woschangqiang at 126.com> wrote:

Hi, everyone.
delr=alpha*reff is very powerful in the fit of cubic system. And I want to know whether this function can be used in other crystal system. Thank for your patient answer. 


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