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: 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
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
P.Blaha
--
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.atWWW: http://info.tuwien.ac.at/theochem/
--
