[GSAS-II] Sequential_LeBail

[Leopoldo Suescun]

Dear Myrsini,
After a recent request from our side, Bob implemented it, and it is
possible to perform sequential LeBail fits, you need to update to the
latest version of GSAS-II where it is implemented.
The procedure is the same as for the sequential Rietveld refinement (as far
as I have observed), except that you need to start with a proper LeBail fit
for the first pattern and then do the rest of the sequential refinement
setup.
Depending on your system a sequential LeBail may be a lot less stable than
a sequential Rietveld, especially if peak splitting occurs, so you will
need to be more patient than usual.
Good luck
Leo

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El vie, 10 dic 2021 a las 14:10, Myrsini K. via GSAS-II (<
gsas-ii at aps.anl.gov>) escribió:

> Dear GSAS experts,
>
>
>
> I hope my e-mail finds you well!
>
>
>
> I am bothering if there is a possibility to make a sequential LeBail
> refinement in GSAS-II, to see the evolution of the lattice parameters with
> the Temperature. If yes, what are the steps I should follow for a proper
> refinement? (I have already check the GSAS  tutorial but in my case I have
> not the X-coordinates to make a Rietveld-sequential refinement).
>
>
>
> Thank you a lot in advance!
>
>
>
> Best regards,
>
> KAITATZI Myrsini
>
> ----------------------------------------------------------
>
> PhD Candidate,
>
> Institute of Electronic Structure and Laser (IESL),
>
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>
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>
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Prof. Agr. Dr. Leopoldo Suescun
Cryssmat-Lab/DETEMA, Facultad de Química, Universidad de la República.
e-mail: leopoldo at fq.edu.uy
Tel: (+598) 29290705
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