[Wien] Spin-orbital interaction

[yanming Ma]

Dear Wien Users,
 
I do not have any experience with the spin-orbital calculation. In my materials which include heavy elements, such as 5d transition metal elements, spin-orbital interaction may play an important role. I do not need spin-polarized calcuation for these non-magnetic materials. Now I try to calculate the bandstructure for thest materials. but I am not clear on the procedure. I try to calculate using the following procedure. 
For SCF run, I use " run_lapw -so -ec 0.0001"
Then to calculate the bandstructure, I run 
"x lapw1 -so -band"
"x lapw2 -so -band -qtl"
"x spaghetti -so"
 
But the calculated bandstructure is wrong. 
Any comments on the procedure I decribe above? (I know very well on how to calculate the bandstructure without spin-orbital interaction)
 
Yanming
 


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