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
Au_cubic_PS2.in
Description: Au_cubic_PS2.in
Au_cubic_PS2.pp
Description: Au_cubic_PS2.pp
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