<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html;charset=ISO-8859-1" http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
<div class="moz-text-plain" wrap="true" graphical-quote="true"
style="font-family: -moz-fixed; font-size: 13px;" lang="x-western">Dear
WIEN users,<br>
<br>
Please see my initial question below.<br>
<br>
Modifying tetra will be probably the last resort for me.<br>
<br>
I would like to construct a new case.klist file using my own script,
being able to precisely control which points in the BZ are taken into
account. I understand that case.klist file contains weights for optimal
sampling of the zone using less k-points, however, I am interested in
simple cases and the number of k-points is not an issue, I could do
very dense sampling and constant weight for all points.<br>
<br>
Also sometimes my BZ volume would be on the boundary between the first
and second BZ thus I am not really interested to work in the IBZ.<br>
<br>
I wonder if (after running the scf cycle) I could create a new
case.klist_band file (containing dense, uniform mesh of points in the
interesting volume of BZ, e.g. sphere, cube, or cylinder), and then run
<br>
<pre wrap=""><span class="moz-txt-citetags"></span>x lapw1 -band
<span class="moz-txt-citetags"></span>x lapw2 -qtl -band
<span class="moz-txt-citetags"></span>x tetra</pre>
to get the DOS of this volume ? Does this makes sense ?<br>
<br>
Regards,<br>
<br>
Lukasz<br>
<br>
<br>
<br>
<pre wrap="">Peter Blaha wrote:
Yes, you can run first an scf cycle with a medium k-mesh, then run x
kfen and create a dense mesh and continue just with lapw2, 2,tetra
However, you will have to modify tetra to sum the DOS only over
certain tetrahedra (covering the volume you are interested in).
</pre>
<blockquote type="cite">
<blockquote type="cite">
<pre wrap=""><span class="moz-txt-citetags">> > </span>Hello,
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>I would like to calculate the density of states over a certain volume in
<span class="moz-txt-citetags">> > </span>the BZ. I think that it would require to sample this volume with many
<span class="moz-txt-citetags">> > </span>k-points, i.e. prepare a new case.klist file. However, I guess that by
<span class="moz-txt-citetags">> > </span>default the DOS utility is using the k-points which were used in the SCF
<span class="moz-txt-citetags">> > </span>cycle.
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>Would it work to create new case.klist_band, then run
<span class="moz-txt-citetags">> > </span>x lapw1 -band
<span class="moz-txt-citetags">> > </span>x lapw2 -qtl -band
<span class="moz-txt-citetags">> > </span>x tetra ?
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>I guess the only precaution when creating new k-list file would be to make
<span class="moz-txt-citetags">> > </span>sure the k-point sampling is dense enough (which gets more important when
<span class="moz-txt-citetags">> > </span>strongly dispersive bands are present in the interesting BZ volume).
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>Regards,
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>Lukasz
<span class="moz-txt-citetags">> > </span>
</pre>
</blockquote>
</blockquote>
<pre wrap=""><!---->
</pre>
</div>
</body>
</html>