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

[Mail List]

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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090709/e35392b5/attachment.html>