MoS2 phonon with ATK classical?

[ams_nanolab]

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?

[Anders Blom]

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

[Anders Blom]

Should be available ATK 14.2.

[Umberto Martinez]

Check out 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."