[Wien] Plotting Electron Densities

[Peter Blaha]

> However, this plot should be inverted if I move half an elementary cell in any
> direction. So if I wanted to move the plane half a cell along the z-axis, I'd
> set:
> 0 0 0.5 1
> 1 0 0.5 1
> 0 1 0.5 1

We define the coordinates in integer numbers!!!!
 0 0 1 2
 2 0 1 2
 0 2 1 2



> If I want to plot the density along the cubic close packing, I would need to
> set:
> 0 0 0 1
> 1 0 1 1
> 0 1 1 1
> wouldn't I? But instead of seeing the closely packed Ti-Atoms with 6 as their
> coordination, I get something cubic which is 8-fold coordinated (just
> counting the plane itself).


Try xcrysden!!! It allows to define a plane by clicking on 3 atoms.
(Specify rectangular array, and maybe some larger rectangular in any desired
direction)
Then check the resulting case.in5 file.

                                      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/
--------------------------------------------------------------------------