My Community

Hello, VASP users

I am wondering which ISMEAR value I should choose for a system consisting of defected graphene (monovacancy) and Fe nanoparticles.

According to the VASP manual, for relaxations in metals always use ISMEAR=1 or ISMEAR=2 and an appropriate SIGMA value. Also, for semiconductors like graphene, it says avoide ISMEAR > 0.

I am looking into O2 and CO dissociation on the Fe particles adsorbed on the defected graphene. In this case, I am wondering if I should use ISMEAR=1 with a small enough SIGMA values that give the entropy term is less than 1 meV per atom.

Thanks,
Donghee

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