QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jalmeida on July 18, 2024, 16:02

Title: Transmission pathway per kpoint
Post by: jalmeida on July 18, 2024, 16:02

Dear  :)

Please, is there a way to calculate the transmission pathway for a specific kpoint? I saw the documentation, but the "kpoints" flag only accepts intergers, so maybe we can just set the number of points in A and B direction.

Joseane

Title: Re: Transmission pathway per kpoint
Post by: Anders Blom on July 29, 2024, 23:45

Interesting idea. It might work to provide a MonkhorstPackGrid with a single point but a shift applied, i.e.
MonkhorstPackGrid(na=1, nb=1, k_point_shift=[0.1,0.1])
to compute the pathways at (0.1, 0.1).

You'll have a lot of k-points to scan over though...

Title: Re: Transmission pathway per kpoint
Post by: jalmeida on August 13, 2024, 15:00

Great! Thank you.

Best,
Joseane