Hi,
I'm currently studying Pt(111) surface with adsorbates on it. For this case, can the calculation be remained as non-spin polarized? The adsorbate maybe radical in gas phase, but when it adsorbs, I assume that electrons are well-distributed to be paired so it would be either doublet or singlet, which would not affect energy at all. I've ran several test calculations and as I expected, the energy didn't change much (0.01 eV or less) However, I have never seen or heard of such practice.. Is this truly the case? that the calculation does not need to be spin polarized for non-magnetic surface with adsorbates?
ISPIN tag for nonmagnetic surface+adsorbate calculation
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googhgoo
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ISPIN tag for nonmagnetic surface+adsorbate calculation
Last edited by googhgoo on Thu Oct 03, 2013 9:14 pm, edited 1 time in total.
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support_vasp
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Re: ISPIN tag for nonmagnetic surface+adsorbate calculation
Hi,
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