Partial PDFs using PDFGui

[acuest...@gmail.com]

Dear all,

I have read that it is possible to calculate the partial PDFs for the different bonds in a crystall structure using PDFGui. I know how to make a simulation using a CIF file to obtain the PDF, however, I cannot find the option to produce the partial PDFs. Can somebody help me with this?

Thanks in advance.

Ana Cuesta.

[Monica Dapiaggi]

Dear Ana,
this is how you should do it.
1) create a fit with a calculation with your structure (say it’s NaCl)
2) copy and paste the fit
3) in the structure of this second fit you will notice that there is a small window that says ALL-ALL: just change this to Na-Na (for example)
4) paste the fit a second time and change ALL-ALL into Na-Cl
5) paste again and change ALL-ALL into Cl-Cl

In this way, by copying the first fit with the whole structure, all the partial will be properly scaled and, if summed, they will give you the total PDF.

Good luck!
Monica



_______________________________
Monica Dapiaggi
Dipartimento di Scienze della Terra
Università degli Studi di Milano
via Botticelli 23
I20133 Milano (Italy)
tel +390250315605

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