<div dir="ltr">I think for fatband plot, the partial charges are also stored in case.qtl. So I think the following would work<div>x lapw1 -band</div><div>x qtl</div><div>x spaghetti</div><div><br></div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Sep 4, 2017 at 9:16 AM, Zhu, Jianxin <span dir="ltr"><<a href="mailto:jxzhu@lanl.gov" target="_blank">jxzhu@lanl.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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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>
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<span style="font-weight:bold">From: </span>Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>> on behalf of Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">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" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>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" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>" <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
<span style="font-weight:bold">Subject: </span>Re: [Wien] Orbital angular momentum band character<br>
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<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="m_-8590840846032736935moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09389.html" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>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="m_-8590840846032736935moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13915.html" target="_blank">
http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg13915.html</a> ].<br>
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<div class="m_-8590840846032736935moz-cite-prefix">On 9/4/2017 9:50 AM, <a class="m_-8590840846032736935moz-txt-link-abbreviated" href="mailto:pluto@physics.ucdavis.edu" target="_blank">
pluto@physics.ucdavis.edu</a> wrote:<br>
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<blockquote type="cite">
<pre>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>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="m_-8590840846032736935moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15555.html" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg15555.html</a>
[2]
<a class="m_-8590840846032736935moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04128.html" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg04128.html</a>
[3] <a class="m_-8590840846032736935moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf" target="_blank">http://susi.theochem.tuwien.<wbr>ac.at/reg_user/textbooks/<wbr>usersguide.pdf</a>
[4] <a class="m_-8590840846032736935moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/unsupported/" target="_blank">http://susi.theochem.tuwien.<wbr>ac.at/reg_user/unsupported/</a>
On 9/4/2017 8:32 AM, <a class="m_-8590840846032736935moz-txt-link-abbreviated" href="mailto:pluto@physics.ucdavis.edu" target="_blank">pluto@physics.ucdavis.edu</a> wrote:
</pre>
<blockquote type="cite">
<pre>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>
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