Thank you for the feedback, but it doesn’t explain what error I must be making.
I attach to this email an image of the local potential generated by my input file (after processing with a similar code to average.x). I cannot see what mistake I am making with the work function calculation. Any advice would be gladly appreciated at this stage. Steve From: [email protected] [mailto:[email protected]] On Behalf Of Ian Shuttleworth Sent: 21 April 2016 18:05 To: PWSCF Forum <[email protected]> Subject: Re: [Pw_forum] Work function issues 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]<mailto:[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<tel:%2B44%20%280%291392%20723048> Int.: 3048 _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
Au_cubic_PS2.in
Description: Au_cubic_PS2.in
Au_cubic_PS2.pp
Description: Au_cubic_PS2.pp
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