Hi all:
I’m wondering how to use reaxff with other potentials in a simulation? The doc of pair_reax tells that “Currently the reax pair style cannot be used as part of the hybrid pair style.” And when I force to use reax with hybrid like this:
Which means: 1-1 using tersoff, 2-2 using meam, 1-2 using reax.
I got this error:
Anyone has any idea about this?
Hi all:
I'm wondering how to use reaxff with other potentials in a simulation?
The doc of pair_reax tells that "Currently the reax pair style cannot be
used as part of the hybrid pair style." And when I force to use reax with
hybrid like this:
you *cannot* use reax with hybrid pair styles. full stop.
axel.
Thank you for your reply. Then what can I do in my situation? Is there any way to use reax potential together with others?
the only way would be to add proper support
for use with hybrid styles to the code, preferably
to USER-REAXC, since the fortran code in REAX
has been superseded by it.
it is a non-trivial programming task. otherwise
it would have been done already, since you are
not the first person asking for it. both reax
implementations are interfaces to former standalone
codes, so it is not as simple as for native
manybody potentials.
axel.