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<p><font face="Times New Roman">If I read previously referenced post
[2] correctly, "x lapw2 -qtl -band" can be replaced by "x qtl".<br>
</font></p>
<p><font face="Times New Roman">[2]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04128.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04128.html</a></font><br>
</p>
<br>
<div class="moz-cite-prefix">On 9/4/2017 10:16 AM, Zhu, Jianxin
wrote:<br>
</div>
<blockquote type="cite" cite="mid:D5D2D80C.5A7C3%25jxzhu@lanl.gov">
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<div>Dear Gavin,</div>
<div><br>
</div>
<div>But that qtl is for the partial DOS, not for the fat band
structure plotting.</div>
<div>Have I missed anything here?</div>
<div><br>
</div>
<div>Cheers, </div>
<div><br>
</div>
<div>Jianxin</div>
<div><br>
</div>
</div>
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<span style="font-weight:bold">From: </span>Wien <<a
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of Gavin Abo <<a
href="mailto:gsabo@crimson.ua.edu" moz-do-not-send="true">gsabo@crimson.ua.edu</a>><br>
<span style="font-weight:bold">Reply-To: </span>A Mailing
list for WIEN2k users <<a
href="mailto:wien@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Date: </span>Monday, September
4, 2017 at 10:12 AM<br>
<span style="font-weight:bold">To: </span>"<a
href="mailto:wien@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true">wien@zeus.theochem.tuwien.ac.at</a>"
<<a href="mailto:wien@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Subject: </span>Re: [Wien]
Orbital angular momentum band character<br>
</div>
<div><br>
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<div>
<div text="#000000" bgcolor="#FFFFFF">
<p><font face="Times New Roman">There is likely a
procedure(s) for what you want either in the WIEN2k
usersguide or mailing list. For example, see the post
at:<br>
</font></p>
<p><font face="Times New Roman"><a
class="moz-txt-link-freetext"
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09389.html"
moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09389.html</a><br>
</font></p>
<p>If the QSPLIT in case.inq to 1 that Yundi sent doesn't
give what you want, I believe there is an option for
specifying your own custom basis. I think that is
described either in the WIEN2k usersguide or the QTL
technical report [
<a class="moz-txt-link-freetext"
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13915.html"
moz-do-not-send="true">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13915.html</a>
].<br>
</p>
<div class="moz-cite-prefix">On 9/4/2017 9:50 AM, <a
class="moz-txt-link-abbreviated"
href="mailto:pluto@physics.ucdavis.edu"
moz-do-not-send="true">
pluto@physics.ucdavis.edu</a> wrote:<br>
</div>
<blockquote type="cite"
cite="mid:49339.134.94.164.231.1504540217.squirrel@solid.physics.ucdavis.edu">
<pre wrap="">Dear Yundi, Gavin,
Thank you for your comments.
What I need is "fat band" plotting, but with the weight related to the
angular momentum of orbitals (means different orbital basis, as Yundi has
mentioned). So instead of the basis px and py one needs the basis px+ipy
and px-ipy. And I am interested in bands, of course one can trace it
somehow from DOS, but it's not very convenient.
Is there some built-in procedure in one of the programs to calculate and
plot these?
Best,
Lukasz
</pre>
<blockquote type="cite">
<pre wrap="">If you are asking about fat band plotting [1,2], there is section
"3.11.5 Bandstructure with band character plotting / full lines" in the
WIEN2k 17.1 usersguide [3].
Spaghetti-primavera on the unsupported page [4] might also be of
interest for band character plotting.
[1]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15555.html" moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15555.html</a>
[2]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04128.html" moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04128.html</a>
[3] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf" moz-do-not-send="true">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a>
[4] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/unsupported/" moz-do-not-send="true">http://susi.theochem.tuwien.ac.at/reg_user/unsupported/</a>
On 9/4/2017 8:32 AM, <a class="moz-txt-link-abbreviated" href="mailto:pluto@physics.ucdavis.edu" moz-do-not-send="true">pluto@physics.ucdavis.edu</a> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear WIEN2k experts,
Is there an easy way to plot orbital angular momentum character of the
bands? Here I mean for example px+ipy and px-ipy, and similar for d and
f
levels.
Best,
Lukasz</pre>
</blockquote>
</blockquote>
</blockquote>
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