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<p><tt>you can choose tot_magnetization =</tt> total majority spin
charge - minority spin charge</p>
<p><tt>in your input.</tt></p>
<p><tt>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).</tt></p>
<p><tt>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.<br>
</tt></p>
<p><tt>useful read U. von Barth, Local-density theory of multiplet
structure, PRA 20 1693 (1979), DOI:10.1103/PhysRevA.20.1693</tt></p>
<p><tt>HTH<br>
</tt></p>
<p><tt>stefano<br>
</tt></p>
<p><tt><br>
</tt></p>
<div class="moz-cite-prefix">On 23/05/20 12:38, sahar mohammadi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAMoDLbjCfep3xErt6ig-reHaMVvGs2EfGOoUWZG=Zh+Gug7FPg@mail.gmail.com">
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<div dir="ltr">Dear QE users
<div><br>
</div>
<div>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?</div>
<div><br>
</div>
<div>Kind regards </div>
</div>
<br>
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