[CP2K-user] [CP2K:16639] Al2O3: Negative gapped with CP2K?
Nicholas Winner
nwinner at berkeley.edu
Sat Feb 26 20:51:05 UTC 2022
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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