Hello
If delr has higher than 0.2, Check your model in atoms.inp. I think that the enot considerably correlates with the bonding length from my experience.
You can control the bonding length, as you change lattice constant or oxygen position on c-axis in atoms.inp with wurtzite structure.


From: mstiet2@lsu.edu
To: ifeffit@millenia.cars.aps.anl.gov
Date: Fri, 9 Jan 2009 11:34:01 -0600
Subject: [Ifeffit] How to keep enot,delr, and ss within acceptable limits


Dear All,

 

I am currently using ARTEMIS to fit Zn-O, Zn-Zn paths to first and second shells, respectively. Many times I would get unacceptable values for enot, ss, and delr. My question is: is there a way to tell ARTEMIS that I want these parameters to be within acceptable limits? For example, you cannot have negative ss, so how can I avoid any fit result that produces negative values for ss? Or high extremely high values for enot and delr?

 

I appreciate your assistance and guidance.

 

Regards,

Hashem Stietiya

School of plant, Environmental and Soil Sciences

Louisiana State University


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