<div dir="ltr">Thank you very much Gavin for detailed help. It is very helpful for us.<br> <br><div class="gmail_extra"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px"></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Bhamu</span><br></div><br></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Sun, Oct 22, 2017 at 3:59 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<p>1. Another user had to calculate plasma frequency for a half
metallic [
<a class="m_5190677092639951735moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07695.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg07695.html</a>
]. So it is likely that you need to do it to.<br>
</p>
<p>2. Yes, you must recompile the optic package after replacing
joint.f because it is a Fortran source code file and not a script,
.</p>
<p>3. Sorry, I don't know. <br>
</p>
<p>Instead of plotting the spin up/dn band structure next to the DOS</p>
<p><a class="m_5190677092639951735moz-txt-link-freetext" href="https://www.researchgate.net/figure/257076112_fig8_FIG-8-Total-DOS-and-Band-Structure-of-Co-2-TiSb-using-the-LSDAU" target="_blank">https://www.researchgate.net/<wbr>figure/257076112_fig8_FIG-8-<wbr>Total-DOS-and-Band-Structure-<wbr>of-Co-2-TiSb-using-the-LSDAU</a></p>
<p>it may be that you need to plot the fat band structure and PDOS
(partial DOS) next to each other.</p>
<p>I don't know of WIEN2k program or script to do that. So you
would likely have to plot it by hand in software like Origin [
<a class="m_5190677092639951735moz-txt-link-freetext" href="http://www.originlab.com/" target="_blank">http://www.originlab.com/</a> ]. Or if you're good a programming,
maybe you could make a script similar to what someone had did for
VASP:</p>
<p><a class="m_5190677092639951735moz-txt-link-freetext" href="http://gvallver.perso.univ-pau.fr/?p=587" target="_blank">http://gvallver.perso.univ-<wbr>pau.fr/?p=587</a></p>
<p>Spaghetti-primavera on the unsupported page [
<a class="m_5190677092639951735moz-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> ] might be
helpful for creating the fat band (or band-character) plot.</p>
<p>COHP or COOP might also help with this:<br>
</p>
<p><a class="m_5190677092639951735moz-txt-link-freetext" href="http://schmeling.ac.rwth-aachen.de/cohp/index.php?menuID=2" target="_blank">http://schmeling.ac.rwth-<wbr>aachen.de/cohp/index.php?<wbr>menuID=2</a><br>
</p>
<p>Unfortunately, that is not currently implement for WIEN2k:</p>
<p><a class="m_5190677092639951735moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16542.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16542.html</a><br>
</p>
<p><a class="m_5190677092639951735moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16543.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16543.html</a><br>
</p>
<br>
<div class="m_5190677092639951735moz-cite-prefix">On 10/21/2017 3:06 PM, Dr. K. C. Bhamu
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Thank you very much Gavin for more clarification.<br>
<br>
</div>
Now I have few more queries, please see :<br clear="all">
<div>
<div>
<div>
<div class="m_5190677092639951735gmail-m_1169366934439556813gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div class="gmail_quote">
<div dir="ltr"><span style="font-size:12.8px"><br>
</span></div>
<div dir="ltr"><span style="font-size:12.8px"></span></div>
<div bgcolor="#FFFFFF"><font color="#000099"><br>
For the -sp with -so, the spin orbit
couples the spin up and dn together. So
it seems that you can only get a single
mixed metallic-semiconductor case as you
have mentioned above.<br>
</font></div>
<div bgcolor="#FFFFFF"><br>
</div>
<div bgcolor="#FFFFFF">1. As the system is
halfmetal, should I follow the steps to be
done for metals (calculations of plasma
frequency)? I am not sure for this as we
are changing TETRA to 101.0.<br>
</div>
<div bgcolor="#FFFFFF">2. Need to recompile
optic package? I am 100 % sure just for
confirmation.<br>
</div>
<div bgcolor="#FFFFFF"><br>
</div>
<div bgcolor="#FFFFFF">3. As mnetioned in
one of the thread of prof. Prof. peter
(and your above statment): <br>
</div>
<div bgcolor="#FFFFFF"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00607.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg00607.html</a><br>
</div>
<div bgcolor="#FFFFFF"><br>
</div>
<div bgcolor="#FFFFFF"><br>
</div>
" X spaghetti -so -up or -dn gives the
"same" bandstructure, only the "fat-band"
representation will be different, since up
and dn-spin projections are different. <br>
<div bgcolor="#FFFFFF"><br>
</div>
<div bgcolor="#FFFFFF">So how we correlate
density of states with band structure as
we are able to get DOS for -up and -dn ?</div>
<div bgcolor="#FFFFFF"><br>
</div>
<div bgcolor="#FFFFFF"><br>
</div>
<div bgcolor="#FFFFFF"><br>
</div>
<div bgcolor="#FFFFFF">Kind regards</div>
<div bgcolor="#FFFFFF"><br>
</div>
<div bgcolor="#FFFFFF">Bhamu<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<br>
</div>
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