[Wien] Anyone done Silicium yet?

[Michael Frotscher]

Hello, Wien-ML

> 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.

I thought it might be something like that, although I learned that the
allocation of excited states is certainly temperature-dependent, the
gap-energy is not. So that should be the same at absolute zero (which is
calculated by WIEN, if I'm correct here) or at room temperature.

-- 
Sincerely,
Michael