[GSAS-II] How to do MC/Simulated Annealing for Inorganic Materials

[Angshuman Gupta]

Dear sir,
I am able to do simulated annealing for organic materials as given in the
tutorial example (Aminoquinoline) using rigid body. I am working on
multicomponent oxides containing 4 to 5 different types of atoms. After
getting the XRD data we did indexing which is a prerequisite for doing
simulated annealing and able to get correct lattice parameter and space
group. But I can't understand how to do MC/SA for inorganic materials.
(though I am not sure about using rigid body for this kind of materials
where we are more concerned about individual atoms/ions position rather
molecules).
I will be thankful if you kindly suggest me some ways to perform MC/SA in
GSAS II, for inorganic materials so that we can predict the actual position
of atoms within unit cell.
Thank you
Yours sincerely
Angshuman Gupta
PhD Indian Institute of Technology Bombay.
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