[RMCProfile-users] Simultaneous Swapping with RMCProfile

[Charles Culbertson]

Hi everyone,

I am working on a heavily substituted material that has two mixed occupancy
sites. I am trying to use rmcprofile's swap function to randomize the atoms
at both mixed sites. Is there any way to simultaneously swap two pairs of
atoms during one rmcprofile refinement?

For example, I want to allow rmcprofile to swap atoms 1 and 2, and atoms 3
and 4 during one refinement. I have tried (in the .dat file):

1)

SWAP ::
  > SWAP_ATOMS :: 1 2
  > SWAP_PROBABILITY :: 1

SWAP ::
  > SWAP_ATOMS :: 3 4
  > SWAP_PROBABILITY :: 1

2)

SWAP ::
  > SWAP_ATOMS :: 1 2
  > SWAP_PROBABILITY :: 1
  > SWAP_ATOMS :: 3 4
  > SWAP_PROBABILITY :: 1

3)

SWAP ::
  > SWAP_ATOMS :: 1 2
  > SWAP_ATOMS :: 3 4
  > SWAP_PROBABILITY :: 1

All of which result in only atoms 1 and 2 swapping. The tutorial and manual
only cover how to swap one pair of atoms.

Best regards,

Charles Culbertson
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