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<p>Thanks for the message,</p>
<p><br>
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<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.
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<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>
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<p>Any ideas would be welcome.</p>
<p><br>
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<p>Thanks</p>
<p><br>
</p>
<p>Alex Aziz</p>
<p>PhD Student</p>
<p>University of Reading<br>
</p>
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<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>From:</b> Wannier <wannier-bounces@quantum-espresso.org> on behalf of Nicki Frank Hinsche <nicki.hinsche@physik.uni-halle.de><br>
<b>Sent:</b> 01 September 2016 21:38<br>
<b>To:</b> wannier@quantum-espresso.org<br>
<b>Subject:</b> [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations)</font>
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<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.G.Aziz@pgr.reading.ac.uk><br>
> To: "wannier@quantum-espresso.org" <wannier@quantum-espresso.org><br>
> Subject: [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations)<br>
> Message-ID:<br>
> <VI1PR0101MB2365665CF6E0025C9742F44AD1E20@VI1PR0101MB2365.eurprd01.prod.exchangelabs.com><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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