[Wien] adding SO to old calculation

[Peter Blaha]

Use:

initso_lapw

define the k-mesh for bandstructure (case.klist_band, eg. using xcrysden)

x lapw1 -up -band
x lapw1 -dn -band
x lapwso -up -band
x spaghetti -so -up

Am 02.10.2010 11:15, schrieb pluto at physics.ucdavis.edu:
> Hello All,
>
> I have an old Fe30 slab converged calculation made with Wien2k_08. Is it
> possible to add the spin-orbit interaction to this calculation without
> going through the full SCF cycle again ?
>
> I am intetested to get the band structure along the main surface BZ
> directions.
>
> If this is possible could you list the steps which (sequence of x lapw etc
> runs...) should be taken in order to get the band structure properly.
>
> Regards,
> Lukasz
>
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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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