Dear Materials Studio Users,

I am performing metallic surface calculations using the DMol³ module in Materials Studio 2020 and would appreciate clarification regarding k-point sampling for slab models.

Edited

What should I do if I want to compare different metals in terms of their adsorption energy to an organic compound, knowing that they do not have the same Miller index? What are the steps and tricks to ensure a fair comparison?

• Are there recommended best practices for selecting and converging k-point meshes for transition-metal surfaces?

Any insights, references, or practical recommendations would be highly appreciated.

Thank you in advance for your assistance.