<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="">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><blockquote type="cite" class=""><div class="">On 27 Apr 2015, at 07:24, 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=""><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="HOEnZb"><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="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>
</div>
<span id="cid:7D0A55BB-AD6B-447F-8BA4-FD860CA1E656"><Dipole-ZnO.pdf></span><span id="cid:0FDDC82E-1F7B-4F25-B37A-792BF09812B1"><scf-dipole.in></span>_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum</div></blockquote></div><br class=""><div apple-content-edited="true" class="">
-- <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="">
</div>
<br class=""></div></body></html>