[Wien] How to plot spin-polarized band structure with spin-orbital coupling?
yhzhao
yhzhao.mail at gmail.com
Thu Aug 5 21:57:49 CEST 2010
Dear Prof. Blaha,
Can you tell me how to plot the spin-polarized band structure with
spin-orbital coupling of bcc Fe?
I have done as follows, but I failed to get the band with SOC.
runsp_lapw -cc 0.00001
initso_lapw
runsp_lapw -so -cc 0.00001
x lapw1 -band -up
x lapw1 -band -dn
x lapwso -c -band -up
x spaghetti -up
x spaghetti -dn
As above steps, it looks like I have not including the SOC effect. Can
you help me?
Regards,
Yonghong
More information about the Wien
mailing list