Hi, everyone

I have a simple question about input of potentials and need to make sure my understanding is correct. Assume we want to construct a bulk silicon material which composed of two different isotopes: Si28 and Si29. We can define mass for atoms as follows:

element

mass Si28 28.0

mass Si29 29.0

end

In sw2 and sw3 potentials, we should consider all possible combinations of interactions which are shown below:

sw2:

Si28 - Si28

Si28 - Si29

Si29 - Si29

sw3:

Si28 - Si28 - Si28

Si28 - Si28 - Si29

Si28 - Si29 - Si29

Si29 - Si28 - Si28

Si29 - Si29 - Si28

Si29 - Si29 - Si29

If we use the same parameters to simplify the problem, we just need to copy and paste the input of potential many times and then change pivot and terminal atoms. For example, the input of sw2 would be:

sw2 atom1 atom2 A rho B rmin rmax

Si28 core Si28 core 15.2781 2.0951 11.6032 0.0000 3.7712

sw2 atom1 atom2 A rho B rmin rmax

Si28 core Si29 core 15.2781 2.0951 11.6032 0.0000 3.7712

sw2 atom1 atom2 A rho B rmin rmax

Si29 core Si29 core 15.2781 2.0951 11.6032 0.0000 3.7712

Is that a correct way to created the model? If there is any mistake, please let me know. Any suggestion will be greatly appreciated! Thank you.

Best

Jonas