[Wien] Bandstructure with band character plotting by using LDA+U+so

[Joey Davis]

Dear all:
I use LDA+U +so to calculate a binary semiconductor, this semiconductor
is not a magnetic material, and there is no inversion symmetry present. So
for scf I use the script:
runsp_c_lapw -so -orb

I want to plot the bandstructure with band character, so I need to calculate partial charges.
I used the follow script:

 Produce the .klist_band file.
  x lapw1 -c -band -up
  x lapw1 -c -band -dn
  x lapwso -c -up -orb
  x lapw2 -c -so -up -qtl -band
  x lapw2 -c -so -dn -qtl -band
  edit case.insp
  x spaghetti -so

But there is not circle in the band plot, all the plot is composed of dots.
I test s p d partial charges, all of them are dots.
I know that Spin-orbit can not  "mixes" spin-up and spin-dn, and a
single eigenvalue contains contributions of both up and dn. I found
three qtl files: case.qtl,  case.qtlup,  case.qtldn, but the case.qtl is an
empty file, case.qtlup  and  case.qtldn are difference.
Could everyone tell me what should I do?
Best wishes
Joey Davis

 
 
 
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