I have a serious problem! I am working on a new structure, on X-ray
powder data, with GSAS and Fullprof, and I would like to constrain
my oxygens (8 with x, y, s as variable!!! plus 6 cations for a total
of 36 parameters only for the position).
My oxygens are going everywhere, not very stable and I get too many
short distances (dis<2.5 Angstrom !!). I would like to put constraints
in my model. In fullprof I am very lost, in GSAS this is the same
problem, after I enter the distance and its standard deviation
plus the name of the two atoms, the list option gives me zero constraints
If someboby can give me some help.
Dr. Francois Goutenoire
NorthWestern University
Dept. Chemistry
2145 Sheridan Road, Evanston, Illinois 60208, US
Phone: (847)-491-4228
E-Mail: fgoute@nwu.edu