[RMCProfile-users] Simultaneous Swapping with RMCProfile

[helen.playford at stfc.ac.uk]

Hi Charles,

The current version does only allow single atom pairs to swap, but the next release of version 6 (which will be version 6.6) will be out very soon and has the ability to swap multiple pairs of atoms.

Please watch this space as I will post here when the release is available.

Best wishes,
Helen

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Charles Culbertson
Sent: 17 May 2016 01:18
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] Simultaneous Swapping with RMCProfile

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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