Multiplicity
Posted: 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 
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
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