<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html;charset=ISO-8859-1" http-equiv="Content-Type">
<title></title>
</head>
<body bgcolor="#ffffff" text="#000000">
Dear Taiiebeh,<br>
<br>
As I already mentioned to you your dispersion will be only in one
direction. So you simply have to increase the number of k-point in one
direction. <br>
The method is then quite trivial, increase the number of k-points
progressively, plot the total energy as a function of k-points and then
you will be able to choose the number of k-points allowing to have a
converged total energy. <br>
<br>
Just a last remark, if the lattice parameter along the CNT direction is
very small (let say 3 angströms) it will correspond to a very big
reciprocal lattice vector and as a consequence you will need many
k-points in this direction to have a converged result. <br>
<br>
So just try and see<br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
taiiebeh molarooy a écrit :
<blockquote cite="mid709859.29691.qm@web33601.mail.mud.yahoo.com"
type="cite">
<div>Dear wien users,</div>
<div>Hi, in wien2k How we can find the optimal k-point for 1D systems?</div>
<div>Thanks in advance,</div>
<div>Best Wishes.</div>
<p> </p>
<hr size="1">Looking for last minute shopping deals? <a
href="http://us.rd.yahoo.com/evt=51734/*http://tools.search.yahoo.com/newsearch/category.php?category=shopping">
Find them fast with Yahoo! Search.</a>
<pre wrap="">
<hr size="4" width="90%">
_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
</blockquote>
<br>
</body>
</html>