<div dir="ltr">Dear Prof. Gavin,<div><br></div><div> Thank you for your response. It will be of great help. Thanks once again.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 21 Dec 2019 at 19:01, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">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>Since BoltzTraP 1.2.5 is no longer being maintained by the
developers of it, use of it is not recommended.</p>
<p>It is recommended to use BoltzTraP2 [1] as there is some WIENk2k
support for it, but the program is currently limited in what
WIEN2k calculations it can do since there hasn't been any full
time WIEN2k Python expert for it. For the most part, it can
handle directly the regular serial non-spin polarized
calculations. There are, however, tricks that can be tried from
some of the other calculations (spin polarized, parallel, hf) that
are not yet working directly, which are described in posts that
you can search for in the BoltzTraP Google Group.</p>
<p>BoltzTraP2 also its own guide on how you can add your own direct
interface for calculations that are not yet implemented, which is
at [2].<br>
</p>
<p>For BoltzTraP2, you still need to get the case.energy file from
the scf [3].</p>
<p>After you have the WIEN2k files from the scf (case.struct,
case.scf, and case.energy), the step by step instructions to use
BoltzTraP2 are given in the tutorial [4]. As the tutorial
mentions, BoltzTraP2 can generate the old case.trace file that
BoltzTraP 1.2.5 had. Thus, you can still follow the Al
conductivity calculation given in the BoltzTraP 1.2.5 Userguide
[5].</p>
<p>There is also a file "BoltzTraP2 WIEN2k Al Conductivity.pdf" [6]
that describes step by step how to do the Al conductivity
calculation using add_boltz2_to_w2web [7], but you need to be a
member of the Google Group first following the information for
joining the group at [1] to be able to access it.</p>
<p>BoltzTraP2 also has a powerful feature that BoltzTraP 1.2.5 did
not have where it can do calculations by using it as Python
library [8] and has examples files for that [9].<br>
</p>
[1] <a href="https://www.imc.tuwien.ac.at/index.php?id=21094" target="_blank">https://www.imc.tuwien.ac.at/index.php?id=21094</a><br>
[2] <a href="https://gitlab.com/sousaw/BoltzTraP2/-/wikis/siesta" target="_blank">https://gitlab.com/sousaw/BoltzTraP2/-/wikis/siesta</a><br>
[3]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html</a><br>
[4] <a href="https://gitlab.com/sousaw/BoltzTraP2/-/wikis/tutorial" target="_blank">https://gitlab.com/sousaw/BoltzTraP2/-/wikis/tutorial</a><br>
[5]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18140.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18140.html</a><br>
[6]
<a href="https://groups.google.com/d/msg/boltztrap/_Z8ogJT4cuM/tthFu36EEAAJ" target="_blank">https://groups.google.com/d/msg/boltztrap/_Z8ogJT4cuM/tthFu36EEAAJ</a><br>
[7]
<a href="http://wien2k-algerien1970.blogspot.com/2019/01/how-to-install-boltztrap2-package-and.html" target="_blank">http://wien2k-algerien1970.blogspot.com/2019/01/how-to-install-boltztrap2-package-and.html</a><br>
[8] <a href="https://gitlab.com/sousaw/BoltzTraP2/-/wikis/library" target="_blank">https://gitlab.com/sousaw/BoltzTraP2/-/wikis/library</a><br>
<div>[9]
<a href="https://gitlab.com/sousaw/BoltzTraP2/tree/public/examples" target="_blank">https://gitlab.com/sousaw/BoltzTraP2/tree/public/examples</a><br>
</div>
<div><br>
</div>
<div>On 12/21/2019 2:16 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div> I have successfully install
BoltzTrap in our workstation. However, I have not found any
user guide which would depict the process clearly. I am not
sure about the step by step process for running BoltzTrap for
calculating electronic conductivity after obtaining converged
solution from Wien2k.</div>
<div><br>
</div>
<div>Any response in this regard will be fruitful for us. Thanks
in advance.</div>
<div><br>
</div>
<div>with regards,<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<br>
<blockquote type="cite"></blockquote>
</div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti<br><br></div></div></div></div></div></div></div>