[Wien] Anyone done Silicium yet?

[Gilles Hug]

Yes Wien (DFT-LDA)  calculates only the ground state. I you want the
correct gap you
need to calculate correctly the excited states. Much more complicated and
more sophisticated is required..

I got .56 eV approx with optimized cell (10.5202 a. u.)  and 2000 kpts.
Best
Gilles

On Fri, 9 Jan 2004, Michael Frotscher wrote:

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> Hello, Wien-ML
>
> Having resolved the choice-of-origin-issue (thanks to all), I did some
> calculations on substances in the diamond lattice. Everything went fine,
> although I'm not quite sure about the results.
>
> I calculated DOS of Diamond and Silicium and both look like one would expect.
> But I found band gaps that are smaller than quoted in the literature. Si had
> a gap of 0.041Ry which equals 0.557eV (literature: 1.09eV). The difference in
> diamond is less, but there: 4.14eV opposed to the 5.2eV found in the
> literature.
>
> How can this be explained?
> - --
> Michael Frotscher
> Institute of Inorganic and Applied Chemistry
> University of Hamburg, Germany
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