<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=""><div class="">the emaxpos corresponds to the position of the maximum of the saw-like potential, so basically the position where the potential discontinuity occurs</div><div class="">(see in your plot for the 12 DL system, the discontinuity around ~ 52 A).</div><div class=""><br class=""></div><div class="">Now, if you do carefully see the last input you sent (for 8 DL), such a discontinuity occurs at ~ 0.8081 * 16.035 * 6.141 * 0.529177 A ~ 42.1 A. From the plot such a position</div><div class="">corresponds to the metallic Au layer, so your setting is wrong. The way in which you could figure out that there is something wrong (and not that there is a minimum ZnO width for obtaining the correct result) is that you cannot see any discontinuity in the potential plot (black line), even though you set it up in the input.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">The cell size is 16.035 * 6.141 * 0.529177 A ~ 51.1 A, atoms go from ~ 14 to ~ 45 A, for a total width 45-14 A = 31 A. Being the vacuum space ~ 20 A, you can put the discontinuity at about z = 4 A (see 10 A far a way from the two closest Au and ZnO layers) => emaxpos = 4 / 51.1 ~ 0.08, if I did non mistakes.</div><div class=""><br class=""></div><div class="">Please check if this setting solve you problem.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><br class=""><div><blockquote type="cite" class=""><div class="">On 27 Apr 2015, at 10:13, Bipul Rakshit <<a href="mailto:bipulrr@gmail.com" class="">bipulrr@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear Giovanni,<div class="">Here is the input file for the 8DL ZnO</div></div><div class="gmail_extra"><br class=""><div class="gmail_quote">On Mon, Apr 27, 2015 at 1:32 PM, Giovanni Cantele <span dir="ltr" class=""><<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank" class="">giovanni.cantele@spin.cnr.it</a>></span> wrote:<br class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word" class="">Dear Bipul,<div class=""><br class=""></div><div class="">it seems to me that you attached the input for the 12 ZnO double layer run, that is the one that works! Could you please send the one for 8 DL?</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><div class=""><br class=""><div class=""><blockquote type="cite" class=""><div class=""><div class="h5"><div class="">On 27 Apr 2015, at 07:24, Bipul Rakshit <<a href="mailto:bipulrr@gmail.com" target="_blank" class="">bipulrr@gmail.com</a>> wrote:</div><br class=""></div></div><div class=""><div class=""><div class="h5"><div dir="ltr" class=""><br class=""><div class="gmail_quote"><div dir="ltr" class="">Dear PWscf Users,<div class="">I have one doubt on dipole correction applied. My case is Au-ZnO slab (6Au layer and 8/12 Double Layer of ZnO and 20 Angstrom Vacuum). With this mail I am sending pdf in which I ploted the potential vs Layers for 8 double layer (DL) and 12DL of ZnO. In both cases I applied dipole correction. But for 8 DL I didn't get the constant potential in vacuum. But for 12 DL i got it which is expected.</div><div class="">So is there any criteria that we have to choose some minimum Double Layer of ZnO to get the correct result. Or I am doing some mistake in calculation for 8 DL of ZnO because of which I am not getting the constant potential in vacuum. With this mail I am also sending my input file for dipole correction.</div><div class="">I am using experimental lattice constant and At first i relax the calculation till forces reaches to 0.001 Ry/au.</div><div class="">I am using GGA+U.</div><div class="">So if possible can you please tell me the reason for this.</div><div class="">regards<span class=""><font color="#888888" class=""><br clear="all" class=""><div class=""><br class=""></div></font></span></div></div></div><div class=""><br class=""></div>-- <br class=""><div class=""><div dir="ltr" class=""><div class="">Dr. Bipul Rakshit<br class="">Research Associate,<br class="">Institute of Physics (IOP),<br class="">Bhubaneswar- <span class="">751 005</span></div><div class="">Orissa <br class=""></div><div class="">India</div></div></div>
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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" target="_blank" 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" target="_blank" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" target="_blank" class="">http://people.na.infn.it/~cantele</a><br class="">
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank" class="">http://pwscf.org/mailman/listinfo/pw_forum</a><br class=""></blockquote></div><br class=""><br clear="all" class=""><div class=""><br class=""></div>-- <br class=""><div class="gmail_signature"><div dir="ltr" class=""><div class="">Dr. Bipul Rakshit<br class="">Research Associate,<br class="">Institute of Physics (IOP),<br class="">Bhubaneswar- <span class="">751 005</span></div><div class="">Orissa <br class=""></div><div class="">India</div></div></div>
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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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