[Pw_forum] How can I set 'tot_magnetization' in advance

Mail List spmmal at gmail.com
Thu Jul 9 21:56:48 CEST 2009


Dear all,

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.Thanks.
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