<x-tad-bigger>After 1/8 offset, it appears that the pattern from live plot is a good match to ICSD-generated pattern, which basically solved my problem. I am very happy and grateful.</x-tad-bigger>
<x-tad-bigger> </x-tad-bigger>
<x-tad-bigger>There is still a little problem. The multiplicity column did not change at all (in EXPGUI). Please explain.</x-tad-bigger>
Yes -- this one is a known EXPGUI bug. EXPGUI does not compute the multiplicity values directly, but rather it reads them from the .EXP file. GENLES will update them, but only if the atom [coordinate?] is varied. When you move an atom in EXPGUI from one site to another by editing coordinates the multiplicity does not get updated, but as you found the diffraction intensity calculation comes out right.
The right way to address this problem would be to have EXPGUI invoke the section of EXPEDT that computes multiplicities, but that is not going to happen any time soon. One thing that I could do fairly easily would be to set the multiplicity to zero when an atom position is edited. Anyone want to speak in favor or against this idea?
Brian
