Dear all
I have a general question about doing calculation with periodic boundary
condition (PBC). When I simulate the bulk materials (e.g. crystals), if I have
applied the PBC in 3 dimensions of the simulation box, do I have to give some
margins between the considered system and the boundary of the simulation box?
Or there should be no space between them, the system should connected with its
images seamlessly. But usually, as said in some papers, in order the minimize
the spurious interaction with its images, the distance between the considered
system and the boundary of the simulation box should be large enough.
I am a little puzzled with this issue. Any comment is appreciated. Thank you in
advance.
Evan
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