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

[yhzhao]

Thanks a lot.

yonghong

On 2010年08月06日 02:57, Peter Blaha wrote:
> 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>> _______________________________________________>> Wien 
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