[Wien] orbital moment and LDA+U

[Peter Blaha]

> Now I want to calculate the orbital moment of Fe atom and I have some 
> problems:
Yes, you need to include SO to get the orbital moment.

> 
> 1 Should I do the calculation with SOC if I want to calculate the 
> orbital moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and 
> add -dm in the runsp command.
> 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a 
> correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to 
> get the orbital moment?

When using SO + LDA+U the orbital moment will be automatically printed
(with the default RINDEX=0LSINDEX=0).

> 3 In the notes about spin-orbit, I found "s-o non-scf" and how can I 
> achieve this?

runsp -orb -so -i 1
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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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