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Dear Adewale,<br>
<br>
In order to help you we need a lot of details which you're not
providing: With what do you compare? Or in other words: which
publication says it should be 0.08? What are the parameters you used
for the calculation of the electronic structure of SrTiO3? Are these
comparable to those used in the publication? And so forth...<br>
If you have problems with BoltzTraP, there is a manual included in
BoltzTraP, some examples, and also some utility to convert QE output
to a suitable format for BoltzTraP.<br>
<br>
Cheerio<br>
<br>
Thomas<br>
<br>
<div class="moz-cite-prefix">On 05/24/17 13:03, ade wale wrote:<br>
</div>
<blockquote
cite="mid:CAHyXNtvQgCHx6DfwMpfWpUN9PimZJBFMg8kECYXT41q1Q4iZ=A@mail.gmail.com"
type="cite">
<div dir="ltr">Dear all,
<div>I trying to calculate transport properties through
BoltzTraP code on quantum espresso but my result of figure of
merit for thermoelectric for srtio3 is too high(0.9) at room
temperature. whereas text saying 0.08 at room temperature.</div>
<div>Is anybody with idea of how to calculate transport
properties using BoltzTraP code on quantum espresso.</div>
<div>Regards</div>
<div><br>
</div>
<div>Yours,</div>
<div>Adewale</div>
<div>PhD student of Materials Engineering</div>
<div>Universiti Malaysia Perlis, Malaysia</div>
<div><br>
</div>
</div>
<br>
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<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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