[Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations)

Alex Gal Aziz A.G.Aziz at pgr.reading.ac.uk
Mon Oct 17 15:39:44 CEST 2016

I have done a check for one calculation of the transport calculations 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 Seebeck values about 100 ?V/K higher. Around 500 ?V/K for BoltzTRAP compared to 400 ?V/K for Boltzwann.

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.

Any ideas would be welcome.


Alex Aziz
PhD Student
University of Reading
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