[EMAIL PROTECTED] schrieb:
I am using FULLPROF 2006 for the analysis of my system. I am having one
problem in defining the constraint. Actually I have 4 cations in my system
and want to put a constraint as w+x+y+z=1. Is it possible to define such
constraints using FULLPROF.
In principle it is possible to do that in Fullprof by using the CHEMCOMP
command of the linear restrains. Unfortunatelly, as far as I know this
feature is not mentioned in the manual. You'll find the description in
the Fullprof_News file of 2002. However, if the parameters involved
have 100% correlation the algorithm will become unstable. In my
experience it works nice to restrain the overall composition in cases,
where the atoms in question are distributed over a number of positions
which are either partially occupied OR mixed occupied. Two independent
occupation parameters for the same position will not work.
Daniel Többens
