[Pw_forum] band structure in noncollinear calculation

[Stefano Baroni]

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>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121024/11c24013/attachment.html>