[RMCProfile-users] Swap more than two types of atoms

Henrik Mauroy hmauroy at gmail.com
Fri Jan 30 15:45:41 GMT 2015

Dear all,

I wonder if anyone knows how to tell RMCProfile to swap more than two 
types of atoms?
My sample is an interstitial metal deuteride where three types of metal 
atoms occupy the same crystallographic site. RMCProfile obviously needs 
to swap the metal atoms with each other in order to get a good fit.
In addition there are deuterium vacancies that needs to be swapped by 

My collection of atoms is this:
1 Ti
2 V
3 Fe
4 D
5 Vac

In the .dat file, if I enter:
   > SWAP_ATOMS :: 1 2 1 3 2 3 4 5

The output message only says that atom type 1 is swapped by atom type 2. 
I haven't checked if the other pairs of atoms are swapped, but I guess not.
I have also tried this:
   > SWAP_ATOMS :: 1 2
   > SWAP_ATOMS :: 1 3
   > SWAP_ATOMS :: 2 3
   > SWAP_ATOMS :: 4 5

But then only the first pair is registered.

How can I make RMCProfile swap more than one pair of atoms? And how is 
the input syntax for this?

My workaround is to run RMCProfile for X minutes swapping one pair of 
atoms, and then running for Y minutes when swapping another pair of 
atoms. However, I think this puts some artificial constraints on the 
simulation. I think the program should rather decide by chance what type 
of atom pair which is going to be swapped.

Thanks in advance!

Henrik Mauroy

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