cut-off value in Si/Ge potential fucntion

Dear all,

I have made a superlattice consisting of Si and Ge lattices. I have used SiCGe.tersoff potential function and Si(D) type for silicon atoms. In my calculation I need to know exactly how many atoms from Si and Ge lattices are directly interacting through this potential. I think they should be atoms in the cut-off thickness of the potential which is equal to R+D distance (around 3 Angstrom). Is that right?

Mohyeddin

You can dump a neighbor list via the dump local command.

Steve

Thank you Steve. But I use Tersoff potential and LAMMPS says that this pair style does not support compute property/local.

Dear Aidan,

Would you please help me about the cut-off distance of the tersoff potential for Si/Ge superlattice?
What is the largest distance between two interacting Si and Ge atoms? is that “force cut-off” + “neighbor cut-off” (~ 3 + 2 Angstrom)?

Best regards,
Mohyeddin

Dear Aidan,

Would you please help me about the cut-off distance of the tersoff potential
for Si/Ge superlattice?

perhaps you would get a more helpful response, if you explain what on
earth do you need this information for. and not just insist on getting
somebody to provide you with some definite statement about some rather
obscure sounding property.

What is the largest distance between two interacting Si and Ge atoms?

the only way to find this out without guessing, is to modify the
source code in a way to keep track of this. in your initial question,
you asked about "directly" interacting atoms? what is that supposed to
mean? please keep in mind that in a manybody potential, atoms can also
interact through modifying the interaction of other atoms.

is that "force cut-off" + "neighbor cut-off" (~ 3 + 2 Angstrom)?

no.