[Wien] problem with supercell

[Kevin Jorissen]

> Kevin, I don't think this dummy atom is appropriate here. Vacancies can be
> calculated by just removing an atom, and such a calculation should proceed
> without any special problems (just slower: less symmetry and more vacuum).

Angelica said something about 'vacancy balls', that's why I thought of dummy
atoms.  Maybe they want to do the sort of analysis for this vacancy that you
can only do inside muffin tins, and not for interstitial regions.
Otherwise, obviously, your strategy is *MUCH* better.

Kevin.


>
> Stefaan
>
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