about plotting the Gcalc

[Anwesa Samanta]

Hi all,

I am very new to using PDFgui, and whenever I am trying to fit a PDF data, the Gcalc in the plot comes out to be a flat red line as seen in the attached plot. Can anyone let me know about the plausible reasons behind this and anything I should keep in mind while preparing the phase file.

[Zhihengyu Chen]

You may fix the scale factor as 1 before starting your structure refinement, to check if it is the right phase to fit the data.

On Thu, Aug 18, 2022 at 16:12 Anwesa Samanta <asam...@uic.edu> wrote:

Hi all,

I am very new to using PDFgui, and whenever I am trying to fit a PDF data, the Gcalc in the plot comes out to be a flat red line as seen in the attached plot. Can anyone let me know about the plausible reasons behind this and anything I should keep in mind while preparing the phase file.

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Zhihengyu (Woodrow) Chen

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PhD Candidate

Chapman Group

Department of Chemistry

Stony Brook University

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[Yu Wang]

Hi Anwesa,
It is likely the structure file incorrect.
1. try to redo it, only refine scale factors and unit cell. you should be able to get a certain fit Rw 50-70. it would say you can go ahead; Otherwise, you need to check structure file.
2. Normally I did is to do phase identification in a XRD software You may not get a good confident result because of nano, distortion, but at least you could get a few candidates, which matched with unit cell. start PDFgui with these files.
good luck.

Yu Wang
XRD Laboratory,
University of New South Wales,
Sydney, Australia

________________________________________
From: diffpy...@googlegroups.com <diffpy...@googlegroups.com> on behalf of Anwesa Samanta <asam...@uic.edu>
Sent: Friday, August 19, 2022 6:12 AM
To: diffpy-users
Subject: [diffpy-users] about plotting the Gcalc

Hi all,

I am very new to using PDFgui, and whenever I am trying to fit a PDF data, the Gcalc in the plot comes out to be a flat red line as seen in the attached plot. Can anyone let me know about the plausible reasons behind this and anything I should keep in mind while preparing the phase file.

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