[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
deuterium.
My collection of atoms is this:
1 Ti
2 V
3 Fe
4 D
5 Vac
In the .dat file, if I enter:
SWAP ::
> SWAP_ATOMS :: 1 2 1 3 2 3 4 5
> SWAP_PROBABILITY :: 0.3
> NO_SWAP_TUNE
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 ::
> SWAP_ATOMS :: 1 2
> SWAP_ATOMS :: 1 3
> SWAP_ATOMS :: 2 3
> SWAP_ATOMS :: 4 5
> SWAP_PROBABILITY :: 0.3
> NO_SWAP_TUNE
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!
Cheers,
Henrik Mauroy
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