[CP2K-user] [CP2K:15520] Re: OT produces negative gap for 1eV gapped semiconductor?

Nicholas Winner nwi... at berkeley.edu
Sun Jun 6 17:21:59 UTC 2021

Ah that makes sense. Thanks a lot Matt.

On Sat, Jun 5, 2021 at 1:54 PM Matt Watkins <mattwa... at gmail.com> wrote:

> 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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