[Pw_forum] Work function issues

[Ian Shuttleworth]

Hi Steven

I've just used H and Pt.pbe-mt_fhi.UPF recently and investigated work
function (amongst other things) and I didn't encounter any problems:

Controlled FCC/on-top binding of H/Pt(111) using surface stress

http://dx.doi.org/10.1016/j.apsusc.2016.03.173


With thanks


Ian

On Thu, Apr 21, 2016 at 4:57 PM, Hepplestone, Steven <
S.P.Hepplestone at exeter.ac.uk> wrote:

> Dear all,
>
>
>
> I am having difficulties with calculating the work function of various
> metals (Au and Pt in particular) using the X.pbe-mt_fhi.UPF and
> X.pbe-n-nc.UPF pseudo potentials.  Unlike in the example in WorkFct_example
> in PP I am regularly getting a positive Fermi energy and a vacuum level
> which is lower than the average level for the potential of the atoms.  Is
> this a case of poor pseudo potential choice, a bug or user error?
>
>
>
> Any advice would be appreciated,
>
>
>
> Kind regards
>
>
>
> Steven
>
>
>
>
>
> Dr. Steven Hepplestone
>
> Physics
>
> University of Exeter
>
> Stocker Road
>
> Exeter
>
> EX4 4QL
>
> Ext.: +44 (0)1392 723048
>
> Int.: 3048
>
>
>
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