[GSAS-II] Query on Exporting Error Values for Size and Microstrain in GSAS-II

[Toby, Brian H.]

You could just make a copy of the .lst file under a new name after doing a refinement.

However, if you are not able to refine the microstrain and crystallite size at the same time, it probably means that your data are not collected over a wide enough Q range to allow you to characterize both quantities. Unless you know that you have very small crystallites from processing choices or microscopy, I’d suggest you assume the crystallites are large enough to avoid significant broadening and only characterize the broadening as microstrain (setting the size to a relatively large value).

Brian

From: GSAS-II <gsas-ii-bounces at aps.anl.gov> on behalf of Luiz Felipe Pompermaier via GSAS-II <gsas-ii at aps.anl.gov>
Date: Monday, December 16, 2024 at 12:22 PM
To: Luiz Felipe via GSAS-II <gsas-ii at aps.anl.gov>
Subject: [GSAS-II] Query on Exporting Error Values for Size and Microstrain in GSAS-II
Dear GSAS-II Community, I hope this message finds you well. I would like to know if there is a way to export the error (sigma) associated with the size and microstrain values to the .lst file after completing a refinement. To provide some context: 
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Dear GSAS-II Community,

I hope this message finds you well.

I would like to know if there is a way to export the error (sigma) associated with the size and microstrain values to the .lst file after completing a refinement.

To provide some context: given the strong correlation between size and microstrain, I avoid refining them simultaneously. Instead, I refine one parameter at a time, alternating between them a few times, and then disable the refinement flags once I achieve satisfactory values.

However, this approach presents a challenge: by removing the refinement flags, I lose the sigma values associated with these variables, as they are no longer being actively refined. I would like to preserve the final sigma values in the .lst report.

Is there a way to achieve this within GSAS-II? Alternatively, would you recommend revisiting my refinement strategy?

Thank you in advance for your time and assistance.

Best regards,
Luiz Felipe Pompermaier
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