[Wien] How to plot spin-polarized band structure with spin-orbital coupling?

[Peter Blaha]

No.
Spin-orbit couples the spins and a single eigenvalue may contain
spin-up AND dn components.

You can use the "fat-bands" to characterize the spin-character.

yhzhao schrieb:
> Dear Prof. Blaha,
> Yes.
> I have tried "x spaghetti -up/dn -so". However both "x spaghetti -up 
> -so"and "x spaghetti -dn -so" give the same case.spaghettiup(dn)_ps 
> which include both spin-upand spin-down band.
> My question is: can I obtain the spin-up and spin-down band with soc 
> separately? It looks likeI can get the DOSs with soc for spin-up and 
> spin-down separately.
> Regards,
> Yonghong ZhaoOn 2010年08月06日 02:05, Peter Blaha wrote:> How should 
> spaghetti know that you want to include so ??>> x spaghetti -h lists all 
> options for spaghetti;>> x spaghetti -so -up/dn will do the job.>> Am 
> 05.08.2010 21:57, schrieb yhzhao:>> 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>> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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