There are two seperate issues here - coding the restraint and then having
enough information to theoretically solve what is a effectively a simultaneous
equation problem with 3 or more variables.
The CCP14 website tells you how to code it (the same approach works just as
well in programs other
Dear Jose,
the problem: common Rietveld programs are written for
crystallographers. Two examples:
-Why the magic problem of having set a special position
with 0.5 atoms for having it filled total? This will
confuse a non-crystallographer.
-Why bother about the symmetry of the thermal displaceme
dear All
It may reflect the advantage Rietveld method has. providing that one gets the
"correct" result it is practically no meter how he did it (academically it is
important to know how one gets the "correct" result, in order to spread his
method). Rietveld method may be black box as much as
Dear All:
I see that many people use the Rietveld method without a few minimal
knowledges of crystallography. It surprises that crystallography is not
given nowadays as a course in many university studies that treat with
solid crystalline materials. For which reason?
I think that the determinat
> I have another situation. i.e. three atoms at two equivalent sites
> in La( Mg0.5Sn0.25Ti0.25)O3.
This is really not complicated. All you can expect is to be able to refine
the average scattering power of each site. To do that you could fix an
arbitrary scattering power and refine the site occup
