<div dir="ltr"><div class="gmail_default" style="font-family:georgia,serif">Hi Everyone</div><div class="gmail_default" style="font-family:georgia,serif"><br></div><div class="gmail_default" style="font-family:georgia,serif">I am calculating the band structure of rectangle graphene, which contains about 60 C atoms. The high symmetry k-point path is: <span style="color:rgb(50,52,86);font-family:Tahoma,'Microsoft Yahei',Simsun;font-size:14px;line-height:28px;background-color:rgb(243,243,247)">0 0.5 0 - 0.5 0 0 - 0 0 0 - 0 0 0.5</span> </div><div><div class="gmail_default" style="font-family:georgia,serif">However, the obtained "Dirac point" is not at the Gamma point or the K point, instead it is at the <span style="color:rgb(50,52,86);font-family:Tahoma,'Microsoft Yahei',Simsun;font-size:14px;line-height:28px;background-color:rgb(243,243,247)">0.0000 0.3421 0.0000 point</span></div></div><div><div class="gmail_default" style="font-family:georgia,serif">In addition, the so-call "Dirac point" obtained in my calculation contains a small band gap of 0.04 eV.</div><div class="gmail_default" style="font-family:georgia,serif"><br></div><div class="gmail_default" style="font-family:georgia,serif">I don't know what cause this.</div><div class="gmail_default" style="font-family:georgia,serif"><br></div><div class="gmail_default" style="font-family:georgia,serif">Is it due to the band folding? How to obtain the correct Dirac point in rectangle graphene?</div><div class="gmail_default" style="font-family:georgia,serif"><br></div><div class="gmail_default" style="font-family:georgia,serif">thanks</div><div class="gmail_default" style="font-family:georgia,serif"><br></div><br></div><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><font face="georgia, serif"><b><font style="background-color:rgb(255,255,255)" color="#000000" size="2">Wei Li</font></b><br>State Key Lab of Theoretical & Computational Chemistry<br>Institute of Theoretical Chemistry<br>Jilin University<br>Changchun, 130023<br>P.R. China<br></font><div><font face="georgia, serif">Email: <a href="mailto:liwei0099@gmail.com" target="_blank">liwei0099@gmail.com</a></font></div></div></div>
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