[Pw_forum] How to create a supercell

[sapna bondwal]

Hello,

I am working on Silicon nanoclusters. A nanocluster is not a periodic, so
one needs to create artificial periodicity using supercell. I choose say,
ibrave = 1 i.e cubic lattice, cell dimensions= 20.00. Could someone guide
me how to create a supercell using these parameters? How to give
coordinated of a cluster for example Si5 or SiH4? How to specify the vacuum
space, Cell length? Could someone give me clear idea about my query? What
is the importance of supercell approach? I request someone to give a simple
illustartion so that I am able to appreciate the supercell approach in a
better way.

Thank You in advance.

-- 

Sapna Bondwal
Research Scholar
Theoretical Chemistry Lab
IIT ROORKEE
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