[Pw_forum] Unable to separate respective spin eigenvalues?

Henry J Seeley hseeley at uoregon.edu
Fri Jul 22 23:13:31 CEST 2016

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:

   wf_collect = .true. ,
   verbosity = 'high' ,

   noncolin = .true. ,
   lspinorb = .true. ,

   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

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