ISPIN tag for nonmagnetic surface+adsorbate calculation

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Locked
Message
Author
googhgoo
Newbie
Newbie
Posts: 1
Joined: Tue Feb 12, 2013 8:18 pm

ISPIN tag for nonmagnetic surface+adsorbate calculation

#1 Post by googhgoo » Thu Oct 03, 2013 9:14 pm

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?
Last edited by googhgoo on Thu Oct 03, 2013 9:14 pm, edited 1 time in total.

support_vasp
Global Moderator
Global Moderator
Posts: 1817
Joined: Mon Nov 18, 2019 11:00 am

Re: ISPIN tag for nonmagnetic surface+adsorbate calculation

#2 Post by support_vasp » Thu Sep 12, 2024 8:32 am

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


Locked