confalon
Hi!
I am performing sequential Rietveld refinement and extracting the information on the bond distances using the macro Get_Distance.
When I apply this macro on two sites that are both in special positions the uncertainties on the distances are not calculated. However, when I refine just one file and use append_bond_lengths [consider_lattice_parameters] and the same macro Get_Distance, I do get the uncertainties also on the bond distance between two special positions.
How can I do the same in a sequential refinement?
Thank you in advance for your help
johnsoevans
I’m not sure I 100% understand. It sounds from your post as if the atoms have no free coordinates. If the Get_Distance macro doesnt include cell parameter uncertainties, there are no uncertainties to report.
However, the distance you’re after is probably just a simple trigonometric calculation based on the cell parameters. If so, can’t you just define a prm using the relevant equation in terms of Get(a), Get(b), etc?