mw
I have a problem with the neutron pattern of Li9Al3P8O29. I simulated the pattern using FullProf and Visualize and it looks identical for both programs.
The relative intensities, however, are totally off if I simulate the same pattern from TOPAS. I always used the same input cif file and also adjusted the peak parameters to be identical.
Attached are the inp file for TOPAS, the pcr for FullProf and the result from Visualize. Can you tell what is wrong here?
Thanks!
johnsoevans
Your atoms on special positions are incorrect. Instead of x 0.6667 you need x = 2/3; so Topas recognises the special positions properly.
mw
Ah, thanks. Now it works.
Is this a problem because of the conversion of the cif in jEdit? For the other programs I used the identical cif and it worked.
johnsoevans
It's just down to the precision topas uses to decide whether two values are equal. When you run topas you will get a warning flag to alert you to this.