[Pw_forum] Question on spin-polarized calculation

[Marcos Veríssimo Alves]

Hi all,

I have a supercell for a honeycomb lattice with a vacancy for which I would
like to perform spin-polarized calculations. The three nearest-neighbors of
the atom that was removed to create the vacancy belong to the same
sub-lattice, but I would like to have one of them start with spin up and
the other two spin down, and see what the final state of the system will
be. I would like to allow for the remaining atoms to end with whichever
spin, up or down, the SCF process determines to be the most favorable.

Would it be enough to give these three atoms different labels, and the same
label for all the rest of the atoms? For example, suppose I called the
three atoms surrounding the vacancy C1, C2 and C3, and the remaining atoms
(next-nearest-neighbors of the atom removed, and beyond) simply C4. Would
this allow the remaining atoms to end with whatever spin orientation is
more favorable, or would there be some symmetry restriction that would not
allow, for example, a ferrimagnetic state with such labeling?

Best regards,

Marcos Verissimo Alves

---

Prof. Dr. Marcos Verissimo Alves
Prof. Adjunto I, Curso de Física Computacional
Instituto de Ciências Exatas, Polo Universitário de Volta Redonda
Universidade Federal Fluminense
Volta Redonda - RJ, Brasil
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