Continuing the discussion from [lammps-users] Getting different result between using free surface and shrink-wrap boundary conditions:
Dear Axel, I have a question to consult you. As we know from this discussion topic, a same nanowire within different sizes of simulation cell will lead to different pressure values (or tensile stress values). So, whether the comparison of results from different researchers is meaningless (unless the box size is same for a same size nanowire) ? If it is meaningful, how to conveniently compare the results from different researchers using different box size (because we cannot ensure that all researchers use same box sizes or boundary condition) ? And I think the “real volume” (the space filled with atoms) of the nanowire should be used when calculating the pressure or stress (although it is difficult to calculate the volume of atoms especially on the surface), because only in that way the results from different researchers are meaningful and convenient to compare. Looking forward to your opinions, thank you very much.