I will greatly appreciate if someone can point to whether I can specify the spin multiplicity of a vasp calculation? I am trying to get the potential energy mapping of a system with neutral slab and a Na+ ion in the vacuum. My results has been a bit off compared to a lammps calculation, so I want to test the hypothesis of spin multiplicity definition in the VASP INCAR file.

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    $\begingroup$ I don't know much about VASP, but you can try the suggestions from this blog and if it works you can add an answer here. $\endgroup$
    – Tyberius
    Commented Jul 8, 2023 at 0:32
  • $\begingroup$ Thank you, this is extremely helpful! $\endgroup$
    – Xdrake
    Commented Jul 8, 2023 at 2:44


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