[Wien] bandstructure error( with spin-orbit interaction )

[Peter Blaha]

"ghostbands" !

Most likely some wrong setting if the relativistic LOs in case.inso ?

Do you get messages like XX bands below -10 Ry .... ???


Am 30.03.2012 12:00, schrieb Ｌ:
> Without spin-orbit interaction, the bandstructure is good.
> Include spin-orbit interaction, the bandstructure looks wrong.
> in file "case.spaghetti_ene"(include spin-orbit interaction)
> :
> ... ...
> -47.83932
> -47.83932
> -47.83932
> -129.97118
> -77.31850
> -47.83931
> -47.83926
> -47.83928
> ... ...
> ... ...
> 1.02661
> 1.02668
> 1.02699
> -0.07971
> -0.07959
> -0.07944
> -0.07923
> -0.07909
> -0.07869
> ... ...
> ene: "-129.97118, -77.31850" and "1.02699, -0.07971" seems wrong.
> in file "case.spaghetti_ene"(without spin-orbit interaction), seems right.
> ... ...
> -48.28478
> -48.28478
> -48.28478
> -48.28474
> -48.28474
> -48.28474
> -48.28474
> -48.28474
> -48.28474
> -48.28474
> -48.28474
> -48.28474
> -48.28474
> -48.28474
> -48.28474
> ... ...
> why?
> THANKS !
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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