[Pw_forum] Si band gap calculated with different functionals

Paolo Giannozzi giannozz at nest.sns.it
Tue Dec 2 22:14:43 CET 2003

On Monday 01 December 2003 17:13, Danilo Neuber wrote:

> I did some more calculations with my PPs varying the lattice constant a_0
> from 10.1 to 10.5 Bohr this time [...]
> Do you think these results are reasonable (at least for the LDA and
> PBE pseudopotentials)? Which further tests would you suggest?

they look perfectly reasonable. I have no idea if it is correct that BLYP
yield a larger gap, and even less why. There are millions of theoretical
results for Si in the literature, maybe there is also something with BLYP.
Si is anyway an  "easy" element with respect to pseudopotential generation.


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