[Pw_forum] Calculation of Physical quantities using pw.x executable.

[sapna bondwal]

Dear all,

I want someone to give me the gist of all properties that can be calculated
 and all physical quantities that can be obtained by using pw.x executable.
I am interested in nanosystems. I have seen supercell approach written in
every paper but I want to make it clear what it actually is? How do we use
it for doing structural optimization of nanosystem? I expect some simple
examples which can clarify the basic approach.


Thank you in advance
-- 

Sapna Bondwal
Research Scholar
Theoretical Chemistry Lab
IIT ROORKEE
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