[Pw_forum] How can I define a Supercell in my simulation?

[Reza Kalantari]

Dear Paolo Giannozzi

Thank you so much for your attention. I have seen Marzari's group
simulations on carbon nanotube which were done with Quantum-Espresso but all
examples of Quantum-Espresso on its official website are for periodic mater
so I don't have a sample input file for a non-periodic simulation.
Where can I find an input sample file (pw.x input file) for a non-periodic
simulation?
How should I define
ibrav<file:///E:/PhDThesis/Simulation/QUANTUM-ESPRESSO/Doc/INPUT_PW.html#id2982558>|
celldm<file:///E:/PhDThesis/Simulation/QUANTUM-ESPRESSO/Doc/INPUT_PW.html#id2982665>|
assume_isolated?<file:///E:/PhDThesis/Simulation/QUANTUM-ESPRESSO/Doc/INPUT_PW.html#id2983511>
Should I define
CELL_PARAMETERS<file:///E:/PhDThesis/Simulation/QUANTUM-ESPRESSO/Doc/INPUT_PW.html#id2985370>?
I try to calculate electronic structure of a carbon nanotube when another
biomolecule dock with it. have seen ever such as this by Quantum-Espresso? I
want to know that it's a conceptual barrier to this purpose  with
Quantum-Espresso?
Thank you very much again for you attention. I have started working on this
subject recently so maybe my questions are rudimentary so sorry.

Reza Kalantari-Nezhad
PhD Student
Amir Kabir University of Technology
rezakalantarinezhad at gmail.com
rkalantari at aut.ac.ir

On Thu, Dec 11, 2008 at 4:34 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> On Dec 11, 2008, at 7:29 , Reza Kalantari wrote:
> > I know that I should use supercell for this purpose but I don't
> > know how can I do it?
> >
> there is no conceptual difference between a so-called "supercell" and
> a crystal cell.
> > Have you seen ever such as this simulation by Quantum-Espresso?
> >
> like this? http://web.mit.edu/newsoffice/2006/nanotubes.html
>
> P.
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
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-- 
Eradatmand
Reza Kalantari Nezhad
PhD Student
Mechanical Engineering
Amir Kabir University of Technology (Tehran Polytechnic)
Tehran
Iran


Mobile Phone: 0098-935-2578543
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