QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jannek on May 25, 2023, 14:23

Title: Differing (wrong?) results when replicating a tutorial calculation.
Post by: Jannek on May 25, 2023, 14:23

We are interested in calculating the electron mobility and related conductivity values with Quantum ATK but we're having trouble replicating the tutorial results shown in the tutorials page: https://docs.quantumatk.com/tutorials/mobility/mobility.html

We are using the Quantum ATK version 2022.03 if it makes any difference, the tutorial is for an older version.

The hole mobility, electron carrier density and the Seebeck coefficients for electrons and holes are the only results that are close to the corresponding figures on the tutorial. All others are off by approximately a factor of 2. The variation between our replication tries is small so the program is giving consistent results, just that the results differ from the ones on the tutorial page. Is this level of variation expected or are we doing something wrong? Or is the result different because we are using a newer version of the program?

I attach cutouts of the result files of our two exact replication tries of the tutorial. On both we used the same parameters as shown in the tutorial.

Best regards,
Janne

Title: Re: Differing (wrong?) results when replicating a tutorial calculation.
Post by: Anders Blom on August 22, 2023, 00:56

Yes, we are aware of this. Most likely it is due to different defaults in the newer versions. Good example of the important of always checking your results for convergence, and impact of model assumptions. I don't know which parameter precisely introduces this difference, but we did for instance change the default electron temperature (1000 K, which is kind of high in some cases).