Compute stress/atom does not compute the energy of atoms, but rather
the virial, or pressure. The procedure you describe sounds like it is
Pzz component of the pressure tensor, which you could just as easitly
get by printing pzz with your thermo output. Pressures fluctutate if you
are doing dynamics, so I don't know why you would expect it to
become a constant.
2009/11/5 徐硕志 <[email protected]>: