<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Definitely, you have to determine which |psi|^2 you wanna to check. This idea normaly comes from the band structure analysis. In other words, you should know which part you'd like to study, then such a part can be described as band and k-points index.<br>There is a good example for |psi|^2 application in paper, even though it is a little bit old one: http://www.nature.com/nature/journal/v399/n6732/full/399132a0.html.<br><br><div>--<br>GAO Zhe<br>CMC Lab, Materials Science & Engineering Department,<br>Seoul National University, South Korea<br>
</div><div id="divNeteaseMailCard"></div><br>At 2012-01-10 15:49:48,"Farzad Molani" <farzad_c81@yahoo.com> wrote:<br> <blockquote id="isReplyContent" style="padding-left: 1ex; margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204);"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top"><div>Hello pwscf users,</div>
<div>I want to study<font color="#7f003f"> |psi|^2</font> by pp.x, but I don't know how can I choose good numbers for kpoint and kband? please help me.</div>
<div>with the best regards <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: http://www.chem.kntu.ac.ir/~sjalili:/</div></td></tr></tbody></table></blockquote></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>