[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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