My Community

Dear all,

I have a question about the ISMERAR tag in INCAR. I am trying to calculate the total energy of species (like oxygen, OH and other staffs) on the surface of transition metals (like Ir(100)). I am curious if I can use ISMEAR=1 for this calculation? Does the Methfessel-Paxton method only work for PURE metal and must not be used for system with adsorbates on the surfaces(like my case)?

Thanks!

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP