[Wien] optical properties calculations?

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Oct 15 07:44:01 CEST 2010


> In the UG, page 147, I notice the following for the optical properties
> calculations ----
>
> In cases of non-spinpolarized calculations WITHOUT inversion symmetry
> AND spin-orbit coupling,
> one must do some tricks and “mimick” a spinpolarized calculation:

Sorry for the bad English. It should read:
In cases of non-spinpolarized spin-orbit calculations WITHOUT inversion 
symmetry ....

> As I understand, the first sentence is saying that the case is non-spin
> polarized but has no "Inversion symmetry" and no "spin-orbit coupling".

> 2/ Another question:
>
> Does the current "OPTICS" support the LDA+U?

Yes.
-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria


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