Tersoff + Airebo

Dear All,

I want to mix between Tersoff potential and Airebo potential:
for example using this command:

pair_style hybrid tersoff airebo 4.0 1 1
pair_coeff * * tersoff SiC.tersoff Si C C --> because the distance between first C and secon C is larger than Tersoff range, then I used airebo
pair_coeff 2 3 none
pair_coeff 3 3 none
pair_style * * airebo CH.airebo NULL C C
pair_coeff 2 2 none

But I got the unexpected result that the energy of first C is larger than it should be.

Then, how to solve this problem?

Thanks for your respond.

Best regards,
rizal

Dear All,

I want to mix between Tersoff potential and Airebo potential:
for example using this command:

pair_style hybrid tersoff airebo 4.0 1 1
pair_coeff * * tersoff SiC.tersoff Si C C --> because
the distance between first C and secon C is larger than Tersoff range, then
I used airebo
pair_coeff 2 3 none
pair_coeff 3 3 none
pair_style * * airebo CH.airebo NULL C C
pair_coeff 2 2 none

But I got the unexpected result that the energy of first C is larger than it
should be.

what "first C" where?

Then, how to solve this problem?

it looks to me, that you are trying something
that doesn't make sense, but even worse is
that you are asking a question that is impossible
to answer without being clairvoyant.

answers can only be as good as the question allows.
but if you don't explain what you intent to do
and what your setup is and so on, how can you
expect somebody to give a qualified answer??

axel.