[Pw_forum] Work function issues

[Hepplestone, Steven]

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: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Ian Shuttleworth
Sent: 21 April 2016 18:05
To: PWSCF Forum <pw_forum at pwscf.org>
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 <S.P.Hepplestone at exeter.ac.uk<mailto: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<tel:%2B44%20%280%291392%20723048>
Int.: 3048


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