[Wien] band structure for spin orbit coupling

[Peter Blaha]

I answered this just a couple of days ago:

irrep is NOT incompatible with SO in general, but only in the special
case of using "relativistic LOs." (defined in case.inso)

These RLOs do NOT affect the band structure (only E-total) and for the band structure you can
make a lapwso calculation without them.

Am 01.02.2012 04:25, schrieb Yundi Quan:
> Hi, All,
> I heard that x irrep is incompatible  with spin-orbit calculation. Thus is there a way for me to obtain a continuous band structure for spin-orbit calculations. I have
> tried the following but failed.
> 1) using irrep -so and x spaghetti -so. It always gives me error messages.
> 2) without using any case.irrep file or case.irrepso files. Then I cannot get a continuous plot.
>
>
> Yundi
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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