QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on November 6, 2013, 06:38

Title: MoS2 phonon with ATK classical?
Post by: ams_nanolab on November 6, 2013, 06:38

I was trying to some calculation on MoS2 phonon dispersion using ATK classical. However it seems ATK Classical has no parameters for Mo, S. See screenshot. Could you kindly add Mo, S etc. for ATK Classical?

Title: Re: MoS2 phonon with ATK classical?
Post by: Anders Blom on November 7, 2013, 08:37

Thanks for sending the potential ref by email. We'll look into it for sure!

Title: Re: MoS2 phonon with ATK classical?
Post by: Anders Blom on December 2, 2013, 15:32

Should be available ATK 14.2.

Title: Re: MoS2 phonon with ATK classical?
Post by: Umberto Martinez on February 3, 2015, 15:10

Check out Calculate and visualize vibrational modes (http://quantumwise.com/publications/tutorials/item/847-calculate-and-visualize-vibrational-modes) tutorial for VNL/ATK 2014.

However, note that "the ATK-implementation of the potential agrees exactly with Ref. [1] only for the monolayer case. The Lennard-Jones potential reported in the reference for the inter-layer coupling is not implemented."