Hi.
Minimization does not change the boundaries (Lammps documentation says that,
"The volume of the simulation domain is not allowed to change during a
minimization".
Ideally to get a relaxed (equilibrated) graphene structure, one would do a NPT
simulation at zero pressure, which will allow the simulation domain to change.
If you have a temperature it is natural that atoms move out of the
graphene plane
(phonons). Is this the case?
Best Regards.
Manoj
2008/5/16 Murali Palla <[email protected]...>: