[Wien] Orbital moment
Peter Blaha
pblaha at zeus.theochem.tuwien.ac.at
Thu Jan 27 09:48:10 CET 2005
I've never used OP myself, but:
> My case.inorb file is as follows
>
> 2 2 0
> BROYD 0.4 use: PRATT 1.0
> 1 2 2 use: 1 1 2 !!!!
> 2 1 2
> 0 nmodop
> 1 Ncalc
> 1 Ncalc
> 0. 0. 1. direction of M
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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