[QE-users] How to obtain spin-state in QE?

[Stefano de Gironcoli]

you can choose tot_magnetization = total majority spin charge - minority 
spin charge

in your input.

this way you can determine the energy of the configuration with maximum 
multiplicity (like the triplet state in a dissociating hydrogen dimer). 
by choosing other values you can access linear combinations of the 
different states (like the Sz=0  state for a dissociating hydrogen simer 
is a 50/50 superposition of the singlet and triplet (Sz=0) states).

at the equilibrium geometry tho the Sz=0 state is non degenerate and it 
is therefore the desired singlet... it really depends on the degeneracy 
of the different (broken symmetry) solutions that you can stabilize.

useful read U. von Barth, Local-density theory of multiplet structure, 
PRA 20 1693 (1979),  DOI:10.1103/PhysRevA.20.1693

HTH

stefano


On 23/05/20 12:38, sahar mohammadi wrote:
> Dear QE users
>
> I have performed spin-polarized DFT calculation for Fe2O3 cluster. now 
> I want to obtain the spin-state of the relaxed (optimized ground 
> state) cluster. for example it is doublet or quartet. How can I know 
> what is the spin state?
>
> Kind regards
>
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