[Wien] Problem in band structure calculations
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Sep 10 08:06:35 CEST 2010
Yes, spin orbit couples spin-up and dn and thus you have twice as many
bands.
> 1. I have tried to compute the band structure of DySb (spin-up) using
> LSDA+U with U=0.5 Ry. The band structure of the same also shows doubling
> of bands. Is it due to spin-orbit contribution or something wrong ?
>
> Regards and thanks,
>
> Subhra Kulshrestha
>
>
>
>
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--
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria
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