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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Eradatmand Reza Kalantari Nezhad PhD Student Mechanical Engineering Amir Kabir University of Technology (Tehran Polytechnic) Tehran Iran Mobile Phone: 0098-935-2578543 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081212/28cf8314/attachment.htm
