[Pw_forum] band structure in noncollinear calculation

[Peng Chen]

Thank you, Dr. Baroni.

On Wed, Oct 24, 2012 at 2:26 AM, Stefano Baroni <baroni at sissa.it> wrote:

> The concept of "majority/minority" spin is ill defined in a non-collinear
> structure, because different spin components do not commute with each
> other. SB
>
> --
> Stefano Baroni, Trieste -- swift message written and sent on the go
>
> On 22/ott/2012, at 18:18, Peng Chen <pchen at ion.chem.utk.edu> wrote:
>
> Dear All,
>
> I did noncollinear GGA calculation. In the material, some spins align in x
> axis and some align in y axis, but the whole system is still an AFM. In the
> band structure result  which is attached, the bands start to split in the
> s->gamma path. I am not quite understand this result because I expect to
> see the  degenerate majority/minority bands.  Moreover, how can I separate
> majority/minority bands in the noncollinear case?  Thank you in advance
> for any help you can provide.
>
> --
>   Best Regards.
>         Peng
>
> <band_nonlinear.pdf>
>
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-- 
  Best Regards.
        Peng
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