ISMEAR for a mixture system of graphene and Fe particles

[limkr]

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

[support_vasp]

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