[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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