[Wien] LDA+U Manual Initialisation of Density Matrix

[Peter Blaha]

Most likely, you don't need to run LDA+SO before, but you should probably
use x orb after you created the dmat files and then use runsp -orbc -so for some time.

Also note, the description:    Lz=3, Sz = -1/2 >   is not "unique" in a
solid, but your solution will depend a lot on how you place this ion into the solid,
i.e. where your local z axis points.

David Tompsett schrieb:
> Dear Users,
> I have a question about the correct procedure for the initialisation of
> an LDA+U+SO calculation when I want to manually start f-orbitals in a
> particular spin state. eg. a hole in |Lz=3, Sz = -1/2 >.
> 
> To initialise this case I need to create case.dmatup/dn by hand. My
> question is that in general the UG advises us to converge an LDA+SO
> calculation first, then add +U. But this would cause the spin
> configuration of the f-orbitals to be quite different to the one that I
> want as shown by running lapwdm. Therefore, should I run an initial
> LDA+SO calculation when I want to start my +U calculation with a
> particular density matrix?
> 
> Thank you,
> David.
> 

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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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