scassidy
Hello,
I'm confused as to what the "layer" keyword actually does, I assumed it was just a label that is used when you run the stack, such that all sites with "layer A" for example would be propagated by a stacking vector when "stack A..." was applied, but why is it that even without a stack command, having "layer A" after one site and "layer B" after another seems to impact any refinement?
I'm trying to build a refinement that would model inter-growths of two layers along z in a tetragonal supercell using TOPAS 5. I was going about this by building a base unit cell with both layer types and labelling one layer A, one layer B and stacking them, but can't get the model to fit diffraction data of a starting material with just layers of A unless all sites are defined in layer A.
Many thanks,
Simon