[Wien] Spin-polarized and spin-orbit

[Robert Laskowski]

hi,
it is rather ordinary calculation. Because of magnetism you have to go through  initso,
which will be called at the end of init_lapw

regards

Robert

On Thursday 12 June 2008 11:34:12 Lukasz Plucinski wrote:
> Most likely this was already covered, however, maybe someone can give me 
> quick answer or a reference.
> 
> Experiment is MLD on Co/Cu(100). I would like to calculate 
> spin-polarized (sp) band structure of fcc Co with spin-orbit (SO).
> 
> Is is possible ? Which parameters are most crucial ? How to include SO ? 
> -- should I calculate sp first, and then add SO ?
> 
> Then I would like to know the symmetry of such bands -- as Prof. Blaha 
> mentioned this is included in 'irrep' module, but does it work when both 
> sp and SO are included ?
> 
> I believe that sp with SO is not an easy task. Are there any fundamental 
> limitations in Wien2k ?
> 
> Lukasz
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-- 
Dr Robert Laskowski

Vienna University of Technology, 
Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna

tel. +43 1 58801 15686
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