Dear unknown > I would like to calculate '3-atom Oxygen trimer' in a vaccuum cell. It > is known that one Oxygen atom has '2' unpaired electrons. Does it mean > that I have to set tot_magnetization=6 (from 3*2) in advance to do a > scf calculation and get the correct total energy in the end.
tot_magnetization (or else multiplicity) fixes the spin state of the molecule. The energy will depend upon the spin state. As an alternative you can break the initial symmetry (using starting_magnetization) and leave the code find the magnetization of the ground state. Please provide your name and affiliation whan you post. P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
