[Pw_forum] multiplicity

Paolo Giannozzi giannozz at democritos.it
Thu Mar 26 18:52:32 CET 2009

Ihsan Erikat wrote:

> I want to make a spin polarization calculations (nspin=2 )for a 
> transition surface (Pt) with molecules  on the surface O2 and CO, 
> how can I set the multiplicity for this system.

multiplicity = 2S+1, so if you want S=1 you specify
multiplicity=3. Please read carefully the instructions:
there are many different, and mutually exclusive, ways
to specify the magnetization

Paolo Giannozzi, Democritos and University of Udine, Italy

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