[Wien] adding SO to old calculation

pluto at physics.ucdavis.edu pluto at physics.ucdavis.edu
Sat Oct 2 11:15:07 CEST 2010


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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