[Pw_forum] Error in DOS calculation ( Spin orbit coupling )

[Vahid Askarpour]

You have a total of 36 electrons. This means 18 bands without spin-orbit and 36 bands with spin-orbit for the valence states. Your scf.out specifies 44 bands in total (36 valence+8 conduction). But in your nscf.in, you specify nbnd=26.

Maybe if you leave out the nbnd in nscf.in, you avoid this problem.

Cheers,

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada

> On Jan 28, 2018, at 2:50 PM, Anik Mondol <anikmondol1206 at gmail.com> wrote:
> 
> <nscf.out>