Electronic Thermal Conductivity

[Zeeshan]

The Amset.log file contains Electrical conductivity, Seebeck coefficient, and mobility. However, it does not write electronic thermal conductivity.

[alex]

The full transport results are written to the transport.json file. The transport.json file contains the full 3x3 transport tensors for each doping concentration and temperature, and for all transport properties.

You can instead write the data as text files by setting file_format: txt in the settings.yaml file.

Alternatively, you can get the data in txt format for a specific doping or temperature using the amset plot transport transport.json --gnuplot command. See this post for more details:

Data output files

I’ve added a --gnuplot option to the transport plotter (i.e., amset plot transport transport.json --gnuplot) that writes basic data files. Multiple files are written for each subplot. For example, there are separate files for the conductivity, Seebeck coefficient etc. The files look like: # File generated using amset 0.4.5 # x-axis: Temperature (K) # y-axis: Conductivity (S/m) # temperature $n_e$=3.00$\times$10$^{13}$cm$^{-3}$ 2.01000000e+02 6.18900318e+00 2.90000000e+02 4.54587362e+00 4.0100…

[Zeeshan]

Thanks Alex. It helps.

[LeoLiu]

Hi, Zeeshan
I have encountered some problems with the electrical conductivity calculation. Does there exist some direct methods of calculating this using amset? I could only found ways using boltztrap and vasp, but they are so complex! Could you tell me where you obtain the Amset.log file? Your help would be highly appreciated.
Best wishes,
Leo

[Zeeshan]

Hi Leo

If you are using amset code, you will automatically get amset.log file. As far as I am concerned, I found Amset code quite useful and computationally less demanding. For running an amset calculation, you have to fill certain parameters as input, just like we do in Boltztrap. The best part with Amset is that it is implemented with Vasp. So, one need not do any modification to execute it.

Let me know if you need further information.

Best wishes
Zeeshan