[CP2K-user] OT produces negative gap for 1eV gapped semiconductor?

[Matt Watkins]

The MO_CUBE output form the diag cal is misleading. If you look at a pdos 
file you can see that there is fractional occupancy and the diag calc is 
smearing the last electrons over the conduction band min.
So the V3+ state seems not stable at PBE level of theory.
This is what OT shows too.
Matt



On Friday, June 4, 2021 at 3:22:04 AM UTC+1 n... at berkeley.edu wrote:

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