Dear
Paolo Giannozzi<br><br>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. <br>
Where can I find an input sample file (pw.x input file) for a non-periodic simulation?<br>How should I define <a href="file:///E:/PhDThesis/Simulation/QUANTUM-ESPRESSO/Doc/INPUT_PW.html#id2982558">ibrav</a> | <a href="file:///E:/PhDThesis/Simulation/QUANTUM-ESPRESSO/Doc/INPUT_PW.html#id2982665">celldm</a> | <a href="file:///E:/PhDThesis/Simulation/QUANTUM-ESPRESSO/Doc/INPUT_PW.html#id2983511">assume_isolated?</a><br>
Should I define <a href="file:///E:/PhDThesis/Simulation/QUANTUM-ESPRESSO/Doc/INPUT_PW.html#id2985370">CELL_PARAMETERS</a> ?<br>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? <br>
Thank you very much again for you attention. I have started working on this subject recently so maybe my questions are rudimentary so sorry.<br><br>Reza Kalantari-Nezhad<br>PhD Student<br>Amir Kabir University of Technology<br>
<a href="mailto:rezakalantarinezhad@gmail.com">rezakalantarinezhad@gmail.com</a><br><a href="mailto:rkalantari@aut.ac.ir">rkalantari@aut.ac.ir</a><br><br><div class="gmail_quote">On Thu, Dec 11, 2008 at 4:34 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="Ih2E3d">On Dec 11, 2008, at 7:29 , Reza Kalantari wrote:<br>
> I know that I should use supercell for this purpose but I don't<br>
> know how can I do it?<br>
><br>
</div>there is no conceptual difference between a so-called "supercell" and<br>
a crystal cell.<br>
<div class="Ih2E3d">> Have you seen ever such as this simulation by Quantum-Espresso?<br>
><br>
</div>like this? <a href="http://web.mit.edu/newsoffice/2006/nanotubes.html" target="_blank">http://web.mit.edu/newsoffice/2006/nanotubes.html</a><br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Democritos and University of Udine, Italy<br>
<br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Eradatmand<br>Reza Kalantari Nezhad<br>PhD Student <br>Mechanical Engineering<br>Amir Kabir University of Technology (Tehran Polytechnic)<br>Tehran<br>Iran<br><br><br>Mobile Phone: 0098-935-2578543<br>
<br>