[Pw_forum] Unable to separate respective spin eigenvalues?

[Henry J Seeley]

Please, any insight would be much appreciated.

Thank you,
Hank Seeley

On 2016/07/22 14:13, Henry J Seeley wrote:
> Hello QuantumEspresso community,
> 
> I finished performing some spin-orbit calculations on Lead Sulfide,
> and I'm now attempting to separate out the electron bands with respect
> to their spins (up/down). Using 'bands.x' with the 'spin_component'
> option, I hoped to receive spin up or down eigenvalues. I'm having
> some trouble however; when I try this option on 'spin_component=1', I
> receive all my bands back (no spin separation), and when I use
> 'spin_component=2' I get the following error:
> 
> "
>      Error in routine punch_bands (1):
>      incorrect spin_component
> "
> 
> Perhaps this is related to my XC functional or pseudopotential?
> Here are the relevant parts of my SCF input file:
> 
> 
> "
> &CONTROL
>   ...
>   wf_collect = .true. ,
>   verbosity = 'high' ,
> /
> 
> &SYSTEM
> ...
>   noncolin = .true. ,
>   lspinorb = .true. ,
> /
> 
> ATOMIC_SPECIES
>   Pb 207.200000d0 Pb.rel-pbe-dn-kjpaw_psl.0.2.2.UPF
>   S 32.065000d0 S.rel-pbe-n-kjpaw_psl.0.1.UPF
> "
> 
> 
> Thank you very much for your time,
> Hank Seeley
> Chemistry Department, University of Oregon