Hello everyone,
I am currently performing a simple curve fit on bulk MoS2 using an atoms file for crystalline MoS2. I've found that increasing k_min on my fit (e.g. from 2 to 4) improves the quality of the fit (R-factor from 0.028 to 0.009), but also increases S02. If I use a large enough k_min (but not so large I run out of data), S02 gets as high as 1.2 +/- 0.05. This trend is observable for single and multiple k-weight fittings.
While I understand that S02>1.0 does not necessarily invalidate the fit, I am not sure how to justify which parameter values are the best seeing that "0.8
Michael,
If you use the same kmin for the standard and the unknown you will minimize the ambiguity.
Anatoly
----- Reply message -----
From: "Michael Morrill"
Hi Mike,
On Sun, Dec 2, 2012 at 11:54 AM, Michael Morrill
Hello everyone,
I am currently performing a simple curve fit on bulk MoS2 using an atoms file for crystalline MoS2. I've found that increasing k_min on my fit (e.g. from 2 to 4) improves the quality of the fit (R-factor from 0.028 to 0.009), but also increases S02. If I use a large enough k_min (but not so large I run out of data), S02 gets as high as 1.2 +/- 0.05. This trend is observable for single and multiple k-weight fittings.
While I understand that S02>1.0 does not necessarily invalidate the fit, I am not sure how to justify which parameter values are the best seeing that "0.8
Any direction on the mater would be greatly appreciated.
I think you'll get more useful replies if you can provide a simple project file that shows the effect. --Matt
participants (3)
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Anatoly I Frenkel
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Matt Newville
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Michael Morrill