Quantitaive analysis using PDF database

Hara

Hello everyone,
I have a .pro file exported from .eva using the mineral phases in the converted PDF-4 database. The resulted .pro file gas the structures as hkl phases. I selecte all the phases, run the simulation, the Rwp seems to become smaller with each run, but the resulted percentages of the phases are zero. I have also set the instrument parameters and emission profile parameters.
Is there any suggestion on what I am doing wrong?

Thanks a lot!

johnsoevans

If you don't have a structural model (str) you can't directly get weight percentages. I've never used the pdf to .pro conversion, but you'll either need to specify structural output (if that's possible) or manually replace your hkl_Is in TOPAS with structural models from (e.g.) the icsd database or any other library you have access to.

Hara

I have noted that although the PDF file contains the structural information, when I export it as str or cif, this information is lost. I should probably add it manually, or use the COD database.
Thanks a lot for the guidance!