Dear GSAS users, May be a tad trivial question. I am refining a structure with 5 SI atoms. I want to include soft restraints, both bond length and bond angle. I can add the bond length restraints easily using expedt. However, run into a small problem while trying to add bond angle restrains.
The program asks me to include sequence number for the atoms involved. Since there are 5 I try combinations such as 1-2-3 etc. I get a message saying the bond length of 1-2 is 13 A > 2 A so restraint cannot be added. I know I can change the limit from 2 A to something else, but still this is confusing because when I added the bond restraint, the distance between 1 and 2 was shown to be around 3.147, closer to the expected 3.1 A for Si-Si bond. So I was confused as to why it would be shown to be ~ 13 A the second time around. Thanks in advance for your help. Happy holidays :-) Ramdas.
