Dear All,
I want to use different tersoff potentials between Carbon, Nitrogen and Carbon-Nitrogen.I cannot use hybrid command successfully. Here is the hybrid code which I used.
#pair_style tersoff tersoff tersoff
#pair_coeff * * * tersoff 1 Nter.tersoff C C C
#pair_coeff 1 2 1 tersoff 2 Nter.tersoff C N C
#pair_coeff * * tersoff 3 Nter.tersoff N N N
Please let me know how can I implement a command so that I can use different potentials between C-C, N-N and C-N atoms
Regards,
Dear All,
I want to use different tersoff potentials between Carbon, Nitrogen and
Carbon-Nitrogen.I cannot use hybrid command successfully. Here is the
hybrid code which I used.#pair_style tersoff tersoff tersoff
#pair_coeff * * * tersoff 1 Nter.tersoff C C C
#pair_coeff 1 2 1 tersoff 2 Nter.tersoff C N C
#pair_coeff * * tersoff 3 Nter.tersoff N N N
this input is complete nonsense in many ways and totally the
documented syntax and examples.
Please let me know how can I implement a command so that I can use different
potentials between C-C, N-N and C-N atoms
you cannot. to use a hybrid style in this way requires that the
potential is pairwise additive, but tersoff is not.
the only way to implement such modifications to the potential
parameters is through editing the potential file itself. however,
doing this in such an inconsistent way would ignore the balancing
effort from parameterization and thus would make the resulting data
questionable at best.
axel.