QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: theodorewynter on August 15, 2019, 03:20

Title: ATK output file netCDF
Post by: theodorewynter on August 15, 2019, 03:20

I am in the process of writing code to make ATK output compatible with BoltzTrap2 which is based in python. When I read in the .nc file generated by ATK, I can't seem to find the list of k-points. That is, the irreducible list of k-points. I am not seeing a variable within the .nc file that contains this information.

Title: Re: ATK output file netCDF
Post by: berna on August 18, 2019, 09:57

Dear ATK user, I think this page helps you: https://forum.quantumatk.com/index.php?topic=251.msg1440#msg1440
And maybe this https://lists.quantum-espresso.org/pipermail/users/2017-February/037394.html

Title: Re: ATK output file netCDF
Post by: Anders Blom on August 23, 2019, 19:37

Why not use the Mobility functionality in ATK`? It's actually more accurate than the models used in BoltzTrap, and a lot easier to use :)

Title: Re: ATK output file netCDF
Post by: theodorewynter on August 25, 2019, 14:07

Thanks for the responses. In the study that I'm doing, I want to also compare the output from different Transport models that's why I'm including BoltzTrap2. I want to use the device calculations in ATK as well. Is that the mobility functionality you're referring to? If not, how do I find that? I'm using ATK 2016.4 by the way.

Title: Re: ATK output file netCDF
Post by: Petr Khomyakov on September 3, 2019, 11:56

You may have a look at our documentation, https://docs.quantumatk.com/tutorials/mobility/mobility.html and https://docs.quantumatk.com/manual/Types/Mobility/Mobility.html, for mobility functionality in QuantumATK.