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-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf
Of Ian Shuttleworth
Sent: 21 April 2016 18:05
To: PWSCF Forum <pw_forum@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.hepplest...@exeter.ac.uk<mailto:s.p.hepplest...@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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Au_cubic_PS2.in
Description: Au_cubic_PS2.in
Au_cubic_PS2.pp
Description: Au_cubic_PS2.pp
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