Another possibility is that the number of bands is not enough to get <br>well converged.<br><br><br><div class="gmail_quote">On Thu, Mar 12, 2009 at 5:50 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="im">On Thu, 12 Mar 2009 12:17:28 +0100, <<a href="mailto:nazari@iasbs.ac.ir">nazari@iasbs.ac.ir</a>> wrote:<br>
> I have a question about plotting band structure.<br>
> The band structure for 48 atoms tio2 surface has many unusall jumps.<br>
<br>
</div>Depending on the definition of "jump" it may mean that your cutoff is too small, or that your kpoint grid is too coarse.<br>
<br>
cheers<br>
<br>
--<br>
Lorenzo Paulatto<br>
SISSA & DEMOCRITOS (Trieste)<br>
<div class="im">phone: +39 040 3787 511<br>
</div>skype: paulatz<br>
www: <a href="http://people.sissa.it/%7Epaulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>