Does anyone knows the references where the transport results obtained from BoltzTraP code using WIEN2K and VASP has been compared. More clearly, I am looking for the comparison of (BoltzTrap+WIEN2K) results with (BoltzTrap+VASP) results. Is there any kind of significant differences arises in the transport results?
I am not aware of any references where this comparison has been reported to recommend to you.
But related to my experience, I have carried out calculations on the transport properties of a 2D material within the BoltzTrap package with outputs from VASP and found low values in terms of figure of merit ZT (0.11 at 300K) and after that I remember discussing those results with a colleague from my laboratory who did the same calculations with outputs derived from Wien2K and found higher values of ZT (>1 as I remember).
Those results were part of my MSc graduation project but with no deep insights on the calculations to be able to say that you can relate to them. This is only based on my experience.
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