Pavol Juhas
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Hi Giuditta,
PDFgui uses downhill optimization, which may get stuck at
local minima. This can also happen if experimental and simulated
PDFs are too different as small changes in model parameters may
then have no impact on the overall fit quality. I am however
bit surprised that nothing happens even for thermal parameters.
These control the simulated peak widths and thus should have strong
effect on the fit quality. Can you try to use the same isotropic
thermal factor for all atoms and see if it would refine? If that
works, you can gradually make the fit more detailed by using
separate displacement (thermal) parameters for equal-type sites, then
split it further by separating parameters at non-equivalent symmetry
sites and/or allowing anisotropic displacements. These steps should
produce a clear improvement in the fit residuum Rw, otherwise one
cannot say that the more detailed values truly originate from
the data.
Also, please check for other potential pitfalls such as
duplicate atom positions (may happen after symmetry expansion
of fraction-like coordinates, e.g., 1/3), negative
displacement parameters or a very large value of the
delta2 correction factor. Each of these can cause
funny behavior in PDFgui fits.
Hope this helps,
Pavol
--
Dr. Pavol Juhas
Computational Science Initiative
Brookhaven National Laboratory
P.O. Box 5000
Upton, NY 11973-5000