<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hello,<div><br><div><div>Il giorno 16/ott/2010, alle ore 14.30, Farzad Molani ha scritto:</div><div><br></div><div><blockquote type="cite"><table cellspacing="0" cellpadding="0" border="0" style="position: static; z-index: auto; "><tbody><tr><td valign="top" style="font: inherit; "><div>Hello,</div><div>I'm goimg to study electronic stucture of nano sheet and I have a question about the </div><div>K-point. I think for sheet we need sampling from gamma to K.</div><div>Is it true?</div></td></tr></tbody></table></blockquote><div><br></div></div><div>If your system is two-dimensional you will need to sample a 2D Brillouin zone, as well as to choose the cell size in the third direction big enough to avoid a spurious interaction between periodic replicas of the sheet.</div><div><br></div><div><blockquote type="cite"><table cellspacing="0" cellpadding="0" border="0" style="position: static; z-index: auto; "><tbody><tr><td valign="top" style="font: inherit; "><div>So in bands calculation for k-point I should choice { crystal }. Am I right?</div></td></tr></tbody></table></blockquote></div><div><table cellspacing="0" cellpadding="0" border="0" style="position: static; z-index: auto; "><tbody><tr><td valign="top" style="font: inherit; "><div><br></div><div>You can get the correct k-points whatever option you specify to K_POINTS (tpiba, automatic,...), as long as you know what are the k-points that you need and what this options mean. Please read the documentation and the tutorials, as suggested by Duy Le.</div><div><br></div><div><br></div><div>GS</div></td></tr></tbody></table></div><br class="Apple-interchange-newline"><blockquote type="cite"><table cellspacing="0" cellpadding="0" border="0" style="position: static; z-index: auto; "><tbody><tr><td valign="top" style="font: inherit;">
<div>I couldn't undrestand about points of { crystal } in k-point from gamma to K.</div>
<div>what are these points depends on?<br><br>Farzad Molani,<br>Ph.D Student,<br>Department of Theoretical Physical Chemistry,<br>K. N. Toosi University of Technology,<br>Tehran, Iran.<br>Tel.: 009891 4442 3308<br>Tel.: 009821 2306 4280 <br>Fax: 009821 2285 3650 <br>Web: <a href="http://www.chem.kntu.ac.ir/~sjalili:/">http://www.chem.kntu.ac.ir/~sjalili:/</a></div></td></tr></tbody></table><br>
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