[Pw_forum] Question on spin-polarized calculation

[Marcos Veríssimo Alves]

Indeed... I hadn't realized it. Thanks, Giuseppe.

M

---

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


On Thu, Nov 7, 2013 at 7:56 AM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Marcos
> You are already breaking the symmetry of your system by creating a vacancy
> and by indicating different starting magnetizations on the C1, C2 and C3
> atoms. The C4 atoms should be therefore free to find their preferred spin
> state. However, to be sure, launch the job and check that it contains the
> statement
>
>      No symmetry found
>
> HTH
>
> Giuseppe
>
> On Wednesday 06 November 2013 23:39:55 Marcos Veríssimo Alves wrote:
> > 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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>    Giuseppe Mattioli
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