Dear Rietvelders, I was actually doing the site (occupancy) refinement using
TOPAS 4.1 software.While studying the effect of doping on one crystallographic
site.
We normally refine the sites of interest employ the following
methodology.Consider e.g., Pervoskite structure (ABO3) as an example.If we wish
to dope the A site in ABO3,and to confirm whether doping was successful or not,
we normally refinethe occupancies in the following way.
For example.We refine occupancies like occupancy of original site A =beq1
occupancy of dopant site A` =1-beq1
If the refinemnent goes well, all the crystallogrhic occupancies should merge
to a single constant value,those crystallographic sites which are fully
occupied should give [occ=1] and those doped should yield net occupancies [occ
(A + A`= 1].
Can anyone share or suggest,why the Beq (isotropic temperature factor) values
are going to huge,??at the end of such a refinement. Which otherwise should be
around [ Beq=Uiso*8pi^2].
Also if possible share .pro file (GUI mode or Launch mode) of such a
refinemnet or some literature.
Best regards,Dr. Naveed Zafar Ali
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Please do NOT attach files to the whole list <alan.he...@neutronoptics.com>
Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
