problem with total charge density and graphite calculations

Matt W MattWa... at
Tue Mar 10 13:05:37 UTC 2009


well one issue is when does the system become metallic?  Possibly in
some of the smaller systems there is enough of an artificial band gap
for you to reach convergence ... but it's not obvious to me why it
works at all.

Not sure why you're losing electrons though.


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