Dear Deepak "Thirdly, if I view the geometry in XcrySDen, it show vacuum layers in Z direction, but no gap/vacuum in x and y direction? I have seen this in many papers published till date and is trying to understand these things. Doesn't the adjacent supercell (in x and y direction) interact with the supercell under consideration?"
The question is not complete Deepak. In case of thin film or surface studies people will a vacuum layers only in the Z direction. But if you want to isolate group of atoms or molecules you need to have vacuum layer in all three crystallographic direction. you can refer to this paper http://rmp.aps.org/abstract/RMP/v64/i4/p1045_1 With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110805/37bf9dd9/attachment-0001.htm
