[RMCProfile-users] Quantifying mixed site occupancy

Allan He alnhe at ucdavis.edu
Tue Oct 13 23:45:34 BST 2020


Hi all,

In my system there is some mixed occupancy which I have modelled
accordingly using the SWAP command.  I am wondering if there is an easy way
to quantify the amount of site occupancy on each crystallographic site
after the RMC simulations on the final supercell from the rmc6f file or
does one have to go through it manually?

Additionally, what is considered a "good" final chi^2 value?  Thanks in
advance!

Allan
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