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<div class="moz-cite-prefix">Dear Alex<br>
if the band structure is the same, the results should be
comparable.<br>
<br>
There are two possible sources of difference that come to my mind:<br>
1. The Wannier-interpolated band structure is different (e.g.
because the Wannierization is not converged). Did you check if WFs
are real, and the interpolated band structure is the same as the
one calculated with VASP?<br>
<br>
2. The interpolation procedure is different in the two codes. Did
you check in both codes that the results do not depend on the
density of k-points used for the interpolation/integration?<br>
<br>
Also, the value that you state is evaluated at which chemical
potential and temperature?<br>
<br>
Giovanni<br>
<br>
<br>
On 10/17/2016 03:27 PM, Alex Gal Aziz wrote:<br>
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<p>Thanks for the message,</p>
<p><br>
</p>
<p>I have done a check with one calculation with BoltzTRAP and
Boltzwann using PBE+U. Although the trend seems to be the
same, the values are not really the same. The BoltzTRAP
calculation gives values about 100<span
style="mso-bidi-font-family:"Times New Roman""> μ</span>V/K
higher. Around 500<span
style="mso-bidi-font-family:"Times New Roman""> μ</span>V/K
for BoltzTRAP compared to 400<span
style="mso-bidi-font-family:"Times New Roman""> μ</span>V/K
for Boltzwann.
<br>
</p>
<p><br>
</p>
<p>I believe the error must be on my part, but changing the
number of WF doesn't change the result. I have kept the
Bandstructure frozen till about 1 eV above the lowest
conduction band.</p>
<p><br>
</p>
<p>Any ideas would be welcome.</p>
<p><br>
</p>
<p>Thanks</p>
<p><br>
</p>
<p>Alex Aziz</p>
<p>PhD Student</p>
<p>University of Reading<br>
</p>
<br>
<br>
<div style="color: rgb(0, 0, 0);">
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<div id="x_divRplyFwdMsg" dir="ltr"><font
style="font-size:11pt" face="Calibri, sans-serif"
color="#000000"><b>From:</b> Wannier
<a class="moz-txt-link-rfc2396E" href="mailto:wannier-bounces@quantum-espresso.org"><wannier-bounces@quantum-espresso.org></a> on behalf
of Nicki Frank Hinsche
<a class="moz-txt-link-rfc2396E" href="mailto:nicki.hinsche@physik.uni-halle.de"><nicki.hinsche@physik.uni-halle.de></a><br>
<b>Sent:</b> 01 September 2016 21:38<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a><br>
<b>Subject:</b> [Wannier] Cu2ZnSnSe and Cu2ZnSnS
(Boltzwann Calculations)</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Hej Ali, <br>
<br>
this depends heavily on the charge carrier
concentration. The difference due to bipolar effects
will be way more pronounced at high temperatures and/or
low charge carrier concentrations. The size of the gap
merely plays a role in the degenerate limit.<br>
<br>
bests<br>
Nicki<br>
<br>
--------------------------------------------------------<br>
Nicki Frank Hinsche, Dr. rer. nat.<br>
HC Ørsted Postdoc<br>
CAMd, Technical University of Denmark<br>
Fysikvej, Bld. 307, Room 208<br>
2800 Kgs. Lyngby, Denmark <br>
Tel.: ++45 45 25 31 84 <br>
--------------------------------------------------------<br>
<br>
> Message: 1<br>
> Date: Thu, 1 Sep 2016 10:03:04 +0000<br>
> From: Alex Gal Aziz
<a class="moz-txt-link-rfc2396E" href="mailto:A.G.Aziz@pgr.reading.ac.uk"><A.G.Aziz@pgr.reading.ac.uk></a><br>
> To: <a class="moz-txt-link-rfc2396E" href="mailto:wannier@quantum-espresso.org">"wannier@quantum-espresso.org"</a>
<a class="moz-txt-link-rfc2396E" href="mailto:wannier@quantum-espresso.org"><wannier@quantum-espresso.org></a><br>
> Subject: [Wannier] Cu2ZnSnSe and Cu2ZnSnS
(Boltzwann Calculations)<br>
> Message-ID:<br>
>
<a class="moz-txt-link-rfc2396E" href="mailto:VI1PR0101MB2365665CF6E0025C9742F44AD1E20@VI1PR0101MB2365.eurprd01.prod.exchangelabs.com"><VI1PR0101MB2365665CF6E0025C9742F44AD1E20@VI1PR0101MB2365.eurprd01.prod.exchangelabs.com></a><br>
> <br>
> Content-Type: text/plain; charset="iso-8859-1"<br>
> <br>
> I am investigating Cu2ZnSnSe4 and Cu2ZnSnS4.<br>
> <br>
> <br>
> I have been using VASP compiled with Wannier
functions to generate the initial projections and then
generate the MLWF using the Disentanglement procedure. I
have checked the band structures and they look correct
with the appropriate band gaps (~1.5 for Cu2ZnSnS4 and
0.9 Cu2ZnSnSe4).<br>
> <br>
> <br>
> When I check the Seebeck using BoltzWann I seem to
get similar results in both cases. I am trying to figure
out if this seems plausible due to the difference in
band gaps.<br>
> <br>
> <br>
> Any suggestions would be welcomed<br>
> <br>
> <br>
> Thanks<br>
> <br>
> Alex Aziz<br>
> <br>
> <br>
> PhD Student<br>
> <br>
> Department of Chemistry, University of Reading<br>
> Whiteknights, Reading RG6 6AD<br>
<br>
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<pre class="moz-signature" cols="72">--
Giovanni Pizzi
EPFL STI IMX THEOS
MED2 1326
Station 9
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
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