<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Maybe it is neither a poor pseudo potential choice nor a bug or user error.<div class=""><br class=""></div><div class="">Using for example Au.pbe-mt_fhi.UPF I get</div><div class=""><br class=""></div><div class="">Fermi level ~ 3.30 eV</div><div class="">vacuum level ~ 8.48eV</div><div class=""><br class=""></div><div class="">with a plot similar to what you attach in a follow-up e-mail.</div><div class="">That corresponds to a ~ 5.17 gold work function, not that far from literature results, see, e.g., PHYSICAL REVIEW B 80, 235407 2009 .</div><div class=""><br class=""></div><div class="">Take care of slab thickness convergence issues as well as of the fact that a more accurate calculation might require a bulk crystal calculation,</div><div class="">see details in the above reported reference.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><div><blockquote type="cite" class=""><div class="">On 21 Apr 2016, at 17:57, Hepplestone, Steven <<a href="mailto:S.P.Hepplestone@exeter.ac.uk" class="">S.P.Hepplestone@exeter.ac.uk</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="WordSection1" style="page: WordSection1; font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class="">Dear all,<o:p class=""></o:p></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><o:p class=""> </o:p></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class="">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 class=""></o:p></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><o:p class=""> </o:p></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class="">Any advice would be appreciated,<o:p class=""></o:p></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><o:p class=""> </o:p></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class="">Kind regards<o:p class=""></o:p></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><o:p class=""> </o:p></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class="">Steven<o:p class=""></o:p></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><o:p class=""> </o:p></div><div style="border-style: none none solid; border-bottom-color: windowtext; border-bottom-width: 1pt; padding: 0cm 0cm 1pt;" class=""><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif; border: none; padding: 0cm;" class=""><span class=""><o:p class=""> </o:p></span></div></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span class="">Dr. Steven Hepplestone<o:p class=""></o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span class="">Physics<o:p class=""></o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span class="">University of Exeter<o:p class=""></o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span class="">Stocker Road<o:p class=""></o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span class="">Exeter<o:p class=""></o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span class="">EX4 4QL<o:p class=""></o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span class="">Ext.: +44 (0)1392 723048<o:p class=""></o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span class="">Int.: 3048<o:p class=""></o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><o:p class=""> </o:p></div></div><span id="cid:84CB6EB5-15D1-44D6-8217-99C725AB67C3"><Au_cubic_PS2.in></span><span id="cid:2AB0DA90-4126-4460-85BC-079EB2AD994A"><Au_cubic_PS2.pp></span><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; 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-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
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