[Wien] lapwdm-orbital moment

[Peter Blaha]

Maybe the UG is not clear enough:

LDA+U requires the density matrix and thus RINDEX=0, LSINDEX=0 during
runsp -orb -so. This option will also print an orbital moment, so no further
calculation is necessary.

On the other hand, runsp -so (without -orb) will not call lapwdm at all and thus
at the end of an scf cycle you need to calculate the orbital moment in an extra step
using lapwdm.

The comment about "SYM" is probably 20 years old and I don't have this program anymore.
In principle you have to use an approach as indicated in D.Singhs book. The rotation matrices
for the Ylm are in programs like   lapwdm or afminput   and one could write such a
program using these basic utilities.

> I have a question about an orbital moment calculation. 
> Userguide for the "lapwdm" (p96) says RINDEX=1, LSINDEX=3: <X> is the .... (in
> case of SO-calculation WITHOUT LDA+U)
> Does it mean that the "lapwdm" is not able to give the correct orbital moment
> for the LDA+U case ? If then, how can I obtain the orbital moment infortmation ?
> 
> One more question.
> Userguide(p179) has a comment about a program called "SYM" which is able
> determines the LM values for arbitary orientaions. Could any one give me more
> specific infortmation for that program?
> 
> Thank you for your help.
> 
>  Regards
>  Yongbin 
> 
> 
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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