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 P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
