Multiplicity

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


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jess_white
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Multiplicity

#1 Post by jess_white » Wed Nov 20, 2024 4:44 am

Hi,

I was wondering how VASP handles multiplicity? Is it ok to just consider the ISPIN or do I need to add other tags?

Cheers,
Jess :)


pedro_melo
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Re: Multiplicity

#2 Post by pedro_melo » Fri Nov 22, 2024 9:11 am

Dear Jess,

VASP can handle non-polarised calculations (i.e. all bands are double degenerate and have occupancy 2, set with ISPIN=1), spin-polarised calculations (set with ISPIN=2, bands are distinguished between spin up and spin down), and non-collinear spin (set with LSORBIT=.TRUE.). You can read more about each type on our wiki page.

Kind regards,
Pedro


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