question of triplet or singlet oxygen molecule calculation

[himmelliebe]

Hello.
I have a question of calculation using VASP.
I read the paper that is adsorption of triplet oxygen molecule on silicon surface.
I know that triplet oxygen molecule is ground state.
Therefore, when I calculated oxygen molecule I use the 'ISPIN=2' in INCAR file.
However, that paper compare with singlet oxygen molecule adsorbed on silicon surface.

If I calculate same strucrue, How do I change INCAR options?

for example,
Do I change only 'ISPIN=2' in INCAR?

While I read this forum pages, I found option of 'NUPDOWN=1' .
What is this?
Do I write NUPDOWN in oxygen molecule calculation?

In the case of oxygen molecule on silicon surface,
INCAR file sames case of only oxygen molecule??

please help me...

[support_vasp]

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