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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Thank you for the feedback, but it doesn’t explain what error I must be making.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Any advice would be gladly appreciated at this stage.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Steve<o:p></o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org]
<b>On Behalf Of </b>Ian Shuttleworth<br>
<b>Sent:</b> 21 April 2016 18:05<br>
<b>To:</b> PWSCF Forum <pw_forum@pwscf.org><br>
<b>Subject:</b> Re: [Pw_forum] Work function issues<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Hi Steven<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">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:<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p><span style="font-size:10.0pt;font-family:"Arial",sans-serif">Controlled FCC/on-top binding of H/Pt(111) using surface stress
<o:p></o:p></span></p>
<p><span style="font-size:10.0pt;font-family:"Arial",sans-serif"><a href="http://dx.doi.org/10.1016/j.apsusc.2016.03.173">http://dx.doi.org/10.1016/j.apsusc.2016.03.173</a>
</span><span style="font-size:7.5pt"><o:p></o:p></span></p>
<p><span style="font-size:7.5pt"><o:p> </o:p></span></p>
<p><span style="font-size:10.0pt;font-family:"Arial",sans-serif">With thanks</span><span style="font-size:7.5pt"><o:p></o:p></span></p>
<p><span style="font-size:7.5pt"><o:p> </o:p></span></p>
<p><span style="font-size:10.0pt;font-family:"Arial",sans-serif">Ian</span><span style="font-size:7.5pt"><o:p></o:p></span></p>
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<p class="MsoNormal">On Thu, Apr 21, 2016 at 4:57 PM, Hepplestone, Steven <<a href="mailto:S.P.Hepplestone@exeter.ac.uk" target="_blank">S.P.Hepplestone@exeter.ac.uk</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Dear all,<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">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?<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Any advice would be appreciated,<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Kind regards<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Steven<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Dr. Steven Hepplestone<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Physics<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">University of Exeter<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Stocker Road<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Exeter<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">EX4 4QL<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Ext.:
<a href="tel:%2B44%20%280%291392%20723048" target="_blank">+44 (0)1392 723048</a><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Int.: 3048<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal"><br>
_______________________________________________<br>
Pw_forum mailing list<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><o:p></o:p></p>
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