[RMCProfile-users] Atoms in starting configuration for RMCProfile

Romain Sibille romain.sibille at psi.ch
Thu Jul 21 16:58:12 BST 2016

Dear all,

I am investigating neutron PDF data using RMCProfile.  It's a 
crystalline material with some sort of disorder.

I went through the first steps: generate appropriate output files from 
GSAS, make data2config run, and RMCprofile itself works as well with my 

I don't understand how and at which step of the procedure one can choose 
to keep distinct types of atoms in the supercell for atoms which were on 
distinct Wyckoff positions in the original crystallographic unit-cell.  
In other words: I have a metal M and two O positions and one oxygen 
vacancy, and I would like to keep the distinction between the O atoms 
from the two positions and introduce non-scattering 'Va' atoms for the 
positions for the vacancies (with the goal of, for example, using SWAP 
between one oxygen site and the vacancy site).

Best wishes,


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