[Ifeffit] How to keep enot, delr, and ss within acceptable limits
eunsuk1986 at hotmail.com
Sun Jan 11 01:45:14 CST 2009
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 at lsu.eduTo: ifeffit at millenia.cars.aps.anl.govDate: Fri, 9 Jan 2009 11:34:01 -0600Subject: [Ifeffit] How to keep enot,delr, and ss within acceptable limits
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.
School of plant, Environmental and Soil Sciences
Louisiana State University
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