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
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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: [email protected]
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