<html>
<head>
<meta content="text/html; charset=UTF-8" http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<p>Dear Xiangyan,</p>
<p>10 meV is more than very small!<br>
</p>
<p>However, accuracy and parameters to adjust (or tune) will really
depend on the material, the size of the unit cell, the nature of
the bonding... <br>
</p>
<p>If you want a more accurate answer, we need a more accurate
question ;)<br>
</p>
<p>Cheers</p>
<p>Xavier<br>
</p>
<br>
<br>
<div class="moz-cite-prefix">Le 12/09/2018 à 11:33, 薄祥䶮 a écrit :<br>
</div>
<blockquote
cite="mid:6197e869.9f2c.165cd20eb4e.Coremail.bxy1202@126.com"
type="cite">
<div
style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial">
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";">Dear Dr. P. Blaha and Wien2k
users，</div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";"><br>
</div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";">I am trying to calculate a
material with a very small gap about 10 meV, and I want to get
the value of the gap to be as accurate as possible.</div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";">How should I do it? For example,
what setting parameters should be set? I know I should use a
large K-mesh and set the convergence LIMIT to be small. What
else can I do?</div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";"><br>
</div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";">Thank you,</div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";">Xiangyan Bo</div>
</div>
<br>
<br>
<span title="neteasefooter">
<p> </p>
</span><br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
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>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<br>
</body>
</html>