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Dear Luiz,</div>
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Your approach (refine one parameter & then refine the other) does not produce valid results or estimated standard deviations (sigmas). There is a significant difference in the functions for size and mustrain with respect to scattering angle so they should not
be so correlated that they can't be refined simultaneously. One depends on 1/cos(theta) while the other is dependent on tan(theta). Unless your sample is "nanocrystalline" (size << 1 micron) the dominant broadening is almost invariably due to mustrain & you
should refine accordingly. If you want to explore this, set size to a few fixed values (< 1 micron) & refine just mustrain. NB: for laboratory instruments, size >1 micron is meaningless as that size is effectively infinite for diffraction.</div>
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Bob</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> GSAS-II <gsas-ii-bounces@aps.anl.gov> on behalf of Luiz Felipe Pompermaier via GSAS-II <gsas-ii@aps.anl.gov><br>
<b>Sent:</b> Monday, December 16, 2024 12:21 PM<br>
<b>To:</b> Luiz Felipe via GSAS-II <gsas-ii@aps.anl.gov><br>
<b>Subject:</b> [GSAS-II] Query on Exporting Error Values for Size and Microstrain in GSAS-II</font>
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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: </div>
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Dear GSAS-II Community,</div>
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I hope this message finds you well.</div>
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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.</div>
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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.</div>
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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.</div>
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Is there a way to achieve this within GSAS-II? Alternatively, would you recommend revisiting my refinement strategy?</div>
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Thank you in advance for your time and assistance.</div>
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Best regards,</div>
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Luiz Felipe Pompermaier</div>
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