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Negative work function
Posted: Wed Aug 03, 2011 6:09 pm
by ukponga
VASP returns negative values for the work function of some surfaces. Does this make any sense at all?
Negative work function
Posted: Thu Aug 04, 2011 6:59 pm
by alex
Hi,
are you sure you are talking about work functions? As far as I know, there is _no_ automatic procedure (yet).
Please give more details on your calculation setup and results.
Cheers,
alex
Negative work function
Posted: Wed Aug 31, 2011 4:46 pm
by admin
I am not sure how MedeA VASP treats that problem, but you cannot obtain the work function from the Fermi energy: it can ONLY be determined by relating the Fermi Energy to the potential level of the vacuum (vtotav tool) (giving some kind of zero-potential reference)