[Pw_forum] Work function issues

[Hepplestone, Steven]

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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