QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sayantanu on November 4, 2017, 08:48

Title: C-nanotube-transmission
Post by: sayantanu on November 4, 2017, 08:48

Dear ATK users,
I am trying to recreate the following calculation in ATK.

https://quantumwise.com/documents/tutorials/latest/Phonon/index.html/chap.thermoelectric.html

In the transmission spectrum calculation it has been said that no change needs to be made but if the default Monkhorst-pack grid k points were 1, then the quality of the transmission spectrum will be poor. Then how can we keep those as default??

Title: Re: C-nanotube-transmission
Post by: Petr Khomyakov on November 4, 2017, 20:20

Here is an updated version of that tutorial, https://docs.quantumwise.com/tutorials/phonon_calcs/phonon_calcs.html.

For calculating the transmission spectrum of the 3D conductor, the k-point sampling for the 2D Brillouin zone corresponding to the lateral unit cell should be chosen such that the transmission is converged with respect to the number of k-points. But if you calculate the transmission spectrum for a quasi-1D system, you may then just use a single Gamma k-point.

Title: Re: C-nanotube-transmission
Post by: sayantanu on November 6, 2017, 08:39

Thanks a lot