brycemullens
Hi all,
I'm currently trying to do a magnetic refinement of NPD data. The nuclear structure refines nicely in P4/nmm and the magnetic structure refines in P2'/c' (#13.69).
However, I've noticed that there is anisotropic broadening of the magnetic reflections. I'm wanting to model the size broadening with spherical harmonics, however TOPAS doesn't seem to like it. I've tried using the macro
PO_Spherical_Harmonics(sh2, 4) and this is what I've found:
Refining the nuclear structure: Fine
Refining the nuclear structure using Spherical Harmonics: Fine
Refining the magnetic structure: Fine
Refining the magnetic structure using Spherical Harmonics: Error
The error that I get is: "Cannot open file C:\TOPAS6\sg\P2.sg".
Has anybody encountered anything similar? Or am I using the macro incorrectly? Thanks!