<div dir="ltr">Dear Gavin Abo<div><br></div><div>Thank you for your help.</div><div><br></div><div>Regards,</div><div>Mohaddeseh</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Feb 16, 2021 at 5:14 PM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Probably, nobody in this mailing list can help you with that.
That is because the WIEN2k users that developed and hosted the
add_boltz2_to_w2web package for doing that changed its
availability from public to private.<br>
</p>
<p>A long time ago, I think a WIEN2k user mentioned to me in a
private communication that they got a newer version of that
package in a Facebook group after getting accepted to the private
group, which should be at:<br>
</p>
<p><a href="https://www.facebook.com/groups/wien2k.Algeria" target="_blank">https://www.facebook.com/groups/wien2k.Algeria</a><br>
</p>
<p>However, I'm not a member of that group, so I don't know if that
is available or supported there today. You would have to try
joining the group yourself to find out.</p>
<p>If I recall correctly, the add_boltz2_to_w2web package had some
plotting functionality that might have been helpful. However,
beyond that it might not have been so useful. <br>
</p>
<p>It is likely better to learn how to use the btp2 terminal
commands instead (that do not use w2web) that are given in the
BoltzTraP2 tutorial:<br>
</p>
<p><a href="https://gitlab.com/sousaw/BoltzTraP2/-/wikis/tutorial" target="_blank">https://gitlab.com/sousaw/BoltzTraP2/-/wikis/tutorial</a><br>
</p>
<p>That is because when users encounter WIEN2k calculations that
require a HPC (high computing cluster) system, those calculations
need terminal commands submitted in a job script:<br>
</p>
<p><a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html" target="_blank">http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html</a><br>
</p>
<p>The add_boltz2_to_w2web using BoltzTraP2 would provide a
calculated result for ZT using:<br>
</p>
<p>ZT = σS^2T/ke</p>
<p>However, as you can see, the result is usually incorrect as it
neglected the significant kl contribution:<br>
</p>
<div>
ZT = σS^2T/(ke + kl)</div>
<div><br>
</div>
<div>where</div>
<div><br>
</div>
<div>
σ is the electrical conductivity</div>
<div>S is the Seebeck coefficient</div>
<div>T is Temperature<br>
</div>
<div>ke is the electronic thermal conductivity</div>
<div>kl is the lattice thermal conductivity</div>
<p>Other DFT software such as VASP and Quantum Espresso should be
able to calculate kl using software such as phono3py and almabte:<br>
</p>
<a href="https://phonopy.github.io/phono3py/" target="_blank">https://phonopy.github.io/phono3py/</a><br>
<a href="https://almabte.bitbucket.io/" target="_blank">https://almabte.bitbucket.io/</a>
<p>Unfortunately, I have not heard of an interface program for
WIEN2k yet that can calculate kl. You can read about why the
WIEN2k kl calculation was not supported by phono3py at:<br>
</p>
<p><a href="https://sourceforge.net/p/phonopy/mailman/message/35680830/" target="_blank">https://sourceforge.net/p/phonopy/mailman/message/35680830/</a><br>
</p>
<div>On 2/16/2021 3:18 AM, Mohaddeseh
Abbasnejad wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear users.
<div><br>
</div>
<div>Hello everyone</div>
<div><br>
</div>
<div>I was wondering if you would guide me how I can add
Boltztrap in the tasks part of graphical interface w2web. I
have installed Boltztrap using the pip command. I have also
exported the PATH of boltztrap to .bashrc.</div>
<div>Any help would be appreciated.</div>
<div><br>
</div>
<div>Best regards.</div>
<div>Mohaddeseh</div>
<div><br>
<div><br>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">---------------------------------------------------------<br>
Mohaddeseh Abbasnejad, <br>
Assistant Professor of Physics,<br>
Faculty of Physics, <br>
Shahid Bahonar University of Kerman,<br>
Kerman, Iran<br>
P.O. Box 76169-133<br>
Tel: +98 34 31322199<br>
Fax: +98 34 33257434<br>
Cellphone: +98 917 731 7514<br>
E-Mail: <a href="mailto:mohaddeseh.abbasnejad@gmail.com" target="_blank">mohaddeseh.abbasnejad@gmail.com</a><br>
Website: <a href="http://academicstaff.uk.ac.ir/moabbasnejad" target="_blank">academicstaff.uk.ac.ir/moabbasnejad</a>
<br>
---------------------------------------------------------<br>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr">---------------------------------------------------------<br>Mohaddeseh Abbasnejad, <br>Assistant Professor of Physics,<br>Faculty of Physics, <br>Shahid Bahonar University of Kerman,<br>Kerman, Iran<br>P.O. Box 76169-133<br>Tel: +98 34 31322199<br>Fax: +98 34 33257434<br>Cellphone: +98 917 731 7514<br>E-Mail: <a href="mailto:mohaddeseh.abbasnejad@gmail.com" target="_blank">mohaddeseh.abbasnejad@gmail.com</a><br>Website: <a href="http://academicstaff.uk.ac.ir/moabbasnejad" target="_blank">academicstaff.uk.ac.ir/moabbasnejad</a> <br>---------------------------------------------------------<br><br></div>