[Wien] Help for the calculation of spin-orbital coupling

[Yushan Wang]

hi, it is normal for your results. except for very simple system, the
convergence is too bad  if you include the S-P in your calculation, let
alone adding S - O more.


On Tue, 6 Jan 2004 zhgh at theory.issp.ac.cn wrote:

>
> Dear Wien Users,
>     After having finished the spin-polarized calculation,I run the
> calculation of spin-orbital coupling.But the ghost band was generated.
> Nother energy nor charge was convergent,namely,they were oscillatory.
> I had tried to modified  parameters and add local orbits ( d or f ),
> however,the result is till bad .
>      Thank you for your help,anyway.
>
> --
> =====================================================
> Mr. GuoHua Zhong
> Address:
>     Key Laboratory of Materials Physics,Institute
>     of Solid State Physics, Chinese Academy of Sciences
>     Hefei, Anhui P.O.Box 1129, 230031 P. R. China
> Telephone:
>     86-551-5591464 (Office)
>     86-551-5592732 (Home)
> E-Mail:
>     zhgh at theory.issp.ac.cn
>
>
>
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