[Pw_forum] Help regarding supercell (Deepak Tahkur)

[ramesh kumar]

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
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