[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
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria


More information about the Wien mailing list