[Wien] density plots for NiO

[Peter Blaha]

> I am trying to plot the charge density distribution in the (100) and the
> (111) planes for AFM NiO but I am having a hard time figuring out the
> correct specifications for ix,iy, and iz, in the file *.in5, for the x-end
> and the y-end.
>
> Are these coordinates supposed to be given in units of the rhombohedral
> lattice vectors or in units of the hexagonal lattice vectors , or in terms
> of an orthogonal basis that has the c axis pointing along the (111)
> direction in the conventional (cubic) unit cell ?

They must be given in terms of the rhombohedral lattice vectors.

I suggest to try  Xcrysden, where you can select a plane by clicking on
3 atoms.


                                      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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