[GSAS-II] Potential bug in hexagonal space group?

Marcos Imer marcos.irp94 at gmail.com
Tue May 23 15:11:48 CDT 2023


Hello,

I'm doing a Rietveld refinement in P6mm (no.183) and I found that when I
refine the atomic position of an atom in the 6e wyckoff position the
relationship between x and y is not maintained.
So, I had to include the constraint  y=x/2 to maintain the symmetry
relationships in that site (I have an atom in 2x, x, y).

I find it strange that I had to input that constraint. Shouldn't GSAS-II be
able to do so based on the space group information provided? or Am I
missing something?

Thank you so much!
Marcos
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