[GSAS-II] Residual after last refinement in the covariance tab (wR)

[Toby, Brian H.]

wR is the same as Rwp, as used elsewhere. Rp is not a very good metric, IMO.

The rest of this is not an easy question to answer. All of the terms you mention are related and any can be used to compare the quality of different to a set of data. Determining the overall quality of a fit is a more difficult task and requires more than use of a fit metric. This article discusses that in more depth: https://urldefense.us/v3/__https://www.researchgate.net/publication/245022853_R_Factors_in_Rietveld_Analysis_How_Good_is_Good_Enough__;!!G_uCfscf7eWS!fgv_fqONntGnRwFZrhVFPLIsI8Os7eozD9G4aSI3IEqn_EWKvVFZKWIUGTH4W60Qep0RUYxhj-RR66E$ 

Brian

From: GSAS-II <gsas-ii-bounces at aps.anl.gov> on behalf of Fajar I Pambudi via GSAS-II <gsas-ii at aps.anl.gov>
Date: Monday, December 23, 2024 at 7:16 AM
To: gsas-ii at aps.anl.gov <gsas-ii at aps.anl.gov>
Subject: [GSAS-II] Residual after last refinement in the covariance tab (wR)
Dear GSAS II experts, I am learning GSAS II. I am trying to perform the Le Bail fit using GSAS II for my XRD data. In the covariance tab, there are several residuals after the last refinement. is it correct that the wR in here is similar to
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Dear GSAS II experts,

I am learning GSAS II.
I am trying to perform the Le Bail fit using GSAS II for my XRD data. In the covariance tab, there are several residuals after the last refinement. is it correct that the wR in here is similar to Rwp that is used in other programs?
In the covariance, we have wR, chi squared, GOF and reduced chi squared. Could you please inform me which residual is important when using GSAS II?
In other programs and from many scientific articles, they use mostly Rwp and Rp.

Thank you for the insight. Really appreciate the help.

Best regards
pambudi
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