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<p>Your understanding is correct. The BoltzTraP code solves an
approximation of the electronic Boltzmann transport equation that
outputs electronic thermal conductivity per relaxation time
(ke/τ).<br>
</p>
<p>On the other hand, the phonon Boltzmann transport equation for
example has to be solved to get the lattice thermal conductivity (kl).
almaBTE is a code for VASP [1] and phono3py is a code for Quantum
Espresso (QE) [2]. Unfortunately, I have yet to find one that
supports WIEN2k.</p>
<p>If you're referring to the unsupported user contributed
add_boltz2_to_w2web that hasn't been maintained to work with the
latest bug fixed [3] WIEN2k version, then that add_boltz2_to_w2web
package did output an incorrect ZT value assuming kl =0 in its
calculation.</p>
<p>For example, the LaFe3CoSb12 experimental zT value at 300 K is
0.14 in Table I of the paper titled "Seebeck Coefficient and the
Thermoelectric Figure of Merit in Semiconductors and Conducting
Polymers" by B. F. Howell et al at [4].<br>
<br>
If kl is ignored, ZT is computed as 0.54 which is far from the
experimental value of 0.14.<br>
<br>
ZT ≈ σS^2T/ke = {6.3860e+04 1/(ohm*m)}*{1.0090e-04 V/K}^2*{300
K}/{0.36 W/(K*m)} = 0.54<br>
<br>
On the other hand, when kl is included, the computed value of 0.12
is close to the experimental value of 0.14.<br>
<br>
ZT ≈ σS^2T/(ke + kl) = {6.3860e+04 1/(ohm*m)}*{1.0090e-04
V/K}^2*{300 K}/{0.36 W/(K*m) + 1.26 W/(K*m) } = 0.12<br>
</p>
[1] <a class="moz-txt-link-freetext" href="https://almabte.bitbucket.io/">https://almabte.bitbucket.io/</a><br>
[2] <a class="moz-txt-link-freetext" href="https://phonopy.github.io/phono3py/">https://phonopy.github.io/phono3py/</a><br>
[3] <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a><br>
[4] Accession Number ADA327846 at: <a class="moz-txt-link-freetext" href="https://ntrl.ntis.gov/NTRL/">https://ntrl.ntis.gov/NTRL/</a><br>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 2/15/2024 2:14 AM, Bara abujafar via
Wien wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1484964160.2229102.1707988456803@mail.yahoo.com">
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<div dir="ltr" data-setdir="false"><span>
<div>I would like to inquire about the BoltzTraP code
implemented
in the WIEN2k package. I am uncertain whether it neglects
lattice thermal
conductivity, as there are conflicting claims suggesting
that BoltzTrap may
only focus on electronic thermal conductivity. Your
feedback on this matter
would be greatly appreciated. </div>
<div dir="ltr" data-setdir="false">With best regards</div>
<div dir="ltr" data-setdir="false">Mohammed Abu-Jafar</div>
</span></div>
</div>
</blockquote>
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