[Pw_forum] Question on spin-polarized calculation

[Giuseppe Mattioli]

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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