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 < [email protected]> 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 > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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