Dear all I am PhD student and working on simulation of electronic structure of a carbon nanotube after binding of an external biomolecule to this carbon nanotube. I know that I should use supercell for this purpose but I don't know how can I do it?
How can I define a supercell in my simulation? Have you seen ever such as this simulation by Quantum-Espresso? Best Regards Reza Kalantari Nezhad PhD Student Mechanical Engineering Amir Kabir University of Technology (Tehran Polytechnic) Tehran Iran rkalantrari at aut.ac.ir rezakalantarinezhad at gmail.com Mobile Phone: 0098-935-2578543 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081211/dae6246a/attachment-0001.htm
