[Wien] lda+u

[Peter Blaha]

> I have made a calculation with the lda+u and I get the density matrix in the
> outputdm(up/dn) file.
> In that file I can read "symmetrization of the density matrix"
> Does it mean that the density matrix is given in the point group
> representation
> or is it given in the (l,m) representation ?

It is of course given in l,m representation. However it follows 
pointsymmetry of the specific site (eg. in hex sym px and py are made 
equivalent, which would not be the case when using the IBZ only).

                                      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.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------