[Pw_forum] Transport properties

[Thomas Brumme]

Dear Adewale,

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...
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.

Cheerio

Thomas

On 05/24/17 13:03, ade wale wrote:
> Dear all,
> 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.
> Is anybody with idea of how to calculate transport properties using 
> BoltzTraP code on quantum espresso.
> Regards
>
> Yours,
> Adewale
> PhD student of Materials Engineering
> Universiti Malaysia Perlis, Malaysia
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
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: thomas.brumme at uni-leipzig.de

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170524/043f48bc/attachment.html>