[CP2K-user] [CP2K:16639] Al2O3: Negative gapped with CP2K?

[S Ling]

Hi Nick,

Perhaps double check the coordinates and cell parameters in your input
are correct? I tried to load these into my visualiser, and the crystal
structure looks to be a bit irregular to me.

SL


On Sat, 26 Feb 2022 at 20:51, Nicholas Winner <nwinner at berkeley.edu> wrote:

> I recently ran a calculation of beta Al2O3. This compound has a reported
> GGA gap of ~3eV (https://next-gen.materialsproject.org/materials/mp-32591)
>
> I ran a static calculation on the structure from the link, and the
> resulting band gap was -0.02eV. I'm at a bit of a loss as to why this is.
>
> I've attached the input/output, and one of the PDOS files. Any ideas?
>
> -Nick
>
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