Thanks a lot. yonghong
On 2010?08?06? 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?08?06? 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 >> mailing list>> Wien at zeus.theochem.tuwien.ac.at>> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> _______________________________________________Wien mailing >> listWien at >> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >
