[Pw_forum] band structure in noncollinear calculation

Stefano Baroni baroni at sissa.it
Wed Oct 24 08:26:03 CEST 2012

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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