[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:
"
&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
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