[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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