you also might circumvent the problem by substituting the angle with
a distance restraint (Si-Si for Si-O-Si, etc).
best
miguel
On 25 Nov 2008 at 9:39, Brian H. Toby wrote:
>
> When setting up a bond angle soft constraint in GSAS, one needs to
> input the atomic sequence numbers for the three
When setting up a bond angle soft constraint in GSAS, one needs to
input the atomic sequence numbers for the three atoms. However, if
two of the three atoms are the same and have the equivalent
positions (e.g., Si-O-Si), the two atoms have the same sequence
number from the atomic list. GSAS
