[Wien] inversion symmetry in the slab

[Martin Gmitra]

Hi Oleg,

I would move an atom at one of your surfaces in direction perpendicular to
the surface (I guess you need inversion asymmetry perpendicular
to the surface). Generate symmetries and input density (init_lapw) and
before
starting the SCF calculations move the corresponding atom back to its
original
position and regenerate density (x dstart -c).

Best,
Martin



On Fri, Oct 3, 2008 at 12:27 PM, Oleg Artamonov <arto at mail.nnz.ru> wrote:

> Dear Wien2k users,
>
> I am calculating a 7-layer slab of W(110). What is the best way to remove
> the inversion symmetry from my structure?
>
> Thank you,
>                    Oleg Artamonov
>
>
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