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

[Paolo Giannozzi]

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