[Wien] wien2k and surfaces

[Peter Blaha]

> Can wien2k include spin-orbit coupling for this two atoms by using two
> different magnetization directions?. I guess not, because lapwso seems to
> work just with one magnetization directions. Can anyone confirm?

This is called "non-collinear magnetism", and you need WIENNCM for that
(see www.wien2k.at)


> 4) Is it normal that scf stops (with -in1orig option) at the 7 or 9 cycle,
> for example, without errors and without charge convergence yet obtained?

No.
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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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