Thanks Carlo and Scott for ur response.
Some numbers from my fits in this regard and some more queries.
When I make a cluster based on the Alumina structure (replacing the
central Al with Y with relaxed lattice parameters) I get DW 0.0025 +-
0.002, without any restraint. While I restrain the DW
Hi Shan,
Nothing at all surprising here. In fact, you're getting pretty good
results, in my opinion. Your CN insists on being about 4.8. When
you push the ss, with which CN is correlated, to the top of its
fitted range, the CN increases to about 5.2. To me, that says your CN
is 4.8 +/ 0.4. A
Hi Shan:
Sorry this took so long but I wanted to get my facts straight on the
structures.
From what I can see, Al2O3 and Y2O3 are both more or less octahedrally
(6-fold) coordinated. I would expect that you get very similar results
with both model (as you do). The only difference might
