Thermal Conductivity Predictions from EMD

[bhu129]

Hi, I developed an NEP potential for my system (bulk Bismuth telluride) and have been working on calculating thermal conductivity from EMD, following this tutorial. I understand that the tutorial is based on a 2D material (graphene), and I'm a bit unclear about how the labels (labels = ['t', 'jxijx', 'jxojx', 'jyijy', 'jyojy', 'jzjz', 'kxi', 'kxo', 'kyi', 'kyo', 'kz']) in the hac.out file change during the post-processing step.

Since my system is a bulk material, I'm wondering if the heat flux corrections along the 'x' and 'y' directions should be computed similarly to the 'z' direction, i.e., as 'jxjx' and 'jyjy' instead of using 'jxijx', 'jxojx', 'jyijy', and 'jyojy'. Is there a way to adjust this, perhaps by specifying a tag or modifying the output? I would really appreciate any suggestions you could provide.

[brucefan1983]

The outputs indeed have 2D materials in mind, but you can simply sum up some data to get results for 3D materials.

I think you are referring to the thermo or gpyumd package, which I have not used. The hac.out file is very clear and you just need to read this page to understand the data in it:

https://gpumd.org/gpumd/output_files/hac_out.html#hac-out

On this page, it is explained how to interpret the data for 3D materials.

[bhu129]

Thanks for pointing out! yep, makes sense