<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="">the iflag variable, as far as I remember, is needed only to convert what is computed as specified in the INPUTPP name list in a format that cam be visualised using different graphic tools (such as gunplay, XCrysDen, and so on).<div class=""><br class=""></div><div class="">If you what to use average.x you only need the file containing the charge density or the potential (as computed using INPUTPP), and then use average.x.</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 04 Jul 2015, at 00:29, Mohamad Moadeli <<a href="mailto:mohammad.moaddeli@gmail.com" class="">mohammad.moaddeli@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class=""><div class=""><div class=""><div class=""><div class="">Dear all,<br class=""><br class=""></div><font size="2" class=""><span style="font-family:arial,helvetica,sans-serif" class="">To show interface dipoles, I am trying to calculate charge density for a 2D combined system containing Ag adsorbed on graphene sheet, like what is done in a sample attached (rho_tot). <span class="">The
vacuum space is provided along the z axis. </span> Is it right to do the following steps?</span></font><br class=""><br class=""></div>1- Running a SCF<br class=""><br class=""></div>2- Performing a PP calculation:<br class=""></div> &inputpp<br class=""></div> plot_num=0,<br class=""><div class=""><div class=""> &plot<br class=""> nfile=1<br class=""> filepp(1)='sys.charge'<br class=""> iflag=2,<br class=""> output_format=3,<br class=""> e1(1)=1.0, e1(2)=0.0, e1(3)=0.0,<br class=""> e2(1)=0.0, e2(2)=1.0, e2(3)=0.0,<br class=""> x0(1)=0.0, x0(2)=0.0, x0(3)=0.0,<br class=""> nx=40, ny=40<br class=""> fileout='sys.charge001.dat'<br class=""> /<br class=""><br class="">========================<br class=""><br class=""></div><div class="">What if I set iflag=3, and finally run average.x ?<br class=""><br class=""></div><div class="">Any help will be greatly appreciated.<br class=""><br class=""></div><div class="">Best,<br class=""><br class=""></div><div class="">Mohammad,<br class=""><br class=""></div><div class="">Shahid Chamran University of Ahvaz<br class=""></div></div></div>
<span id="cid:3534CCBA-EB49-47E4-960E-93CF28F0DB7D"><rho.PNG></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="">
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