powder diffraction pattern?

[Kateryna Foyevtsova]

Hi,

I am a theoretician working with density functional theory.

I came to use PDFgui because there was a need to compute a PDF of a calculated theoretical crystal structure of LiNiO2.

Now, my wish would be to compute a powder diffraction pattern using the same theoretical structural data and thermal parameters that I used for computing PDF. Is such a thing possible within the current version of the code?

Thank you,
Kateryna Foyevtsova

[Pavol Juhas]

Hi Kateryna,

Powder diffraction pattern can be simulated using the pyobjcryst
module in DiffPy-CMI, but PDFgui and pyobjcryst use different
representations for crystal structure data so this will require some
tinkering to translate between their formats.

For a few powder patterns the easiest is to export the refined
structure from PDFgui as a CIF file and then load that file to some
other software, for example Mercury, that can simulate powder
diffraction.

Hope this helps,

Pavol