Have you visualized your simulation results. That
should tell you how/why/where the extent of the atoms
is changing. With free surfaces the atoms go where they
want to go. So how do you know the simulation is
not correct?
Steve
Have you visualized your simulation results. That
should tell you how/why/where the extent of the atoms
is changing. With free surfaces the atoms go where they
want to go. So how do you know the simulation is
not correct?
Steve