<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hi, thanks for your response. However, I do not think this is the problem, because<div class="">you can add a dipole correction in the cases where, for example, you are dealing with an asymmetric</div><div class="">slab introducing a spurious dipole due to periodic boundary conditions. </div><div class="">eamp is needed when you what to introduce a “physical” electric field, that is, run simulations in the presence</div><div class="">of the electric field, and this is not my case.</div><div class=""><br class=""></div><div class="">Thanks,</div><div class=""><br class=""></div><div class=""> Giovanni</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 18 Apr 2018, at 13:02, Manoar Hossain <<a href="mailto:manoarphy@niser.ac.in" class="">manoarphy@niser.ac.in</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class=""><div class="">Hi,<br class=""><br class=""><br class=""></div>Your eamp=0.0 that's why you are getting zero fields.<br class=""><br class=""><br class=""><br class=""><br class=""><br class=""></div>Thanks and Regards,<br class=""></div><div class="gmail_extra"><br class=""><div class="gmail_quote">On Wed, Apr 18, 2018 at 4:17 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;line-break:after-white-space" class="">Dear all,<div class=""><br class=""></div><div class="">I’m using pp.x, 6.2 version, and trying to plot the sawtooth electric field potential (if present) (plotnum=12), in the presence of</div><div class="">dipole correction. However, after successfully accomplishing the pw.x run, I find that that the sawtooth potential saved by pp.x is</div><div class="">everywhere zero and the following message appears in the output of pp.x:</div><div class=""> Message from routine punch_plot:<br class=""> e_field is not calculated</div><div class=""><br class=""></div><div class="">However, if using 5.4.0 with the SAME input files, the output of pp.x says, for example (in a sample run)</div><div class=""> Calling punch_plot, plot_num = 12<br class=""><br class=""> Adding external electric field<br class=""><br class=""> Computed dipole along edir(3) : <br class=""> Dipole -0.0216 Ry au, -0.0550 Debye<br class=""> Dipole field -0.0000 Ry au<br class=""><br class=""> Potential amp. 0.0014 Ry<br class=""> Total length 17.9524 bohr<br class=""><br class=""></div><div class=""><br class=""></div><div class="">I realise that since 5.4.0 the format of some (or maybe all) files within outdir has changed, because for example</div><div class="">in 5.4.0 I find data-file.xml that contains a line such as</div><div class=""> <HAS_ELECTRIC_FIELD type="<wbr class="">logical" size="1"><br class="">T<br class=""> </HAS_ELECTRIC_FIELD></div><div class="">that is present NOWHERE in the filed saved by pw.x 6.2. On the other hand, other fields of xml files, such as field_direction</div><div class="">or maximum_position are present in the outputs of both 6.2 and 5.4.0 even though with slightly different formats.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Just to let someone try if I’m incorrectly using pp.x or if a possible bug has been introduced from 5.4.0 to 6.2, this is a sample, quick</div><div class="">run that reproduces the error:</div><div class=""><br class=""></div><div class="">================ <a href="http://prova.scf.in/" target="_blank" class="">prova.scf.in</a></div><div class="">&CONTROL<br class=""> calculation = 'scf'<br class=""> title = 'prova'<br class=""> restart_mode = 'from_scratch'<br class=""> outdir = './tmp/'<br class=""> prefix = 'prova'<br class=""> pseudo_dir = './'<br class=""> tefield = .true.<br class=""> dipfield = .true.<br class="">/<br class="">&SYSTEM<br class=""> ibrav = 1<br class=""> a = 10.0<br class=""> nat = 1<br class=""> ntyp = 1<br class=""> ecutwfc = 20<br class=""> occupations = 'smearing'<br class=""> smearing = 'mv' <br class=""> degauss = 0.015<br class=""> edir = 3<br class=""> eamp = 0.0<br class=""> emaxpos = 0.638889<br class=""> eopreg = 0.05<br class="">/<br class=""> &ELECTRONS<br class="">/<br class="">ATOMIC_SPECIES<br class=""> O 15.9994 <span class="m_-1667414565546887209Apple-tab-span" style="white-space:pre-wrap"> </span> O.pbe-n-kjpaw_psl.1.0.0.UPF<br class="">ATOMIC_POSITIONS { crystal }<br class="">O 0.0 0.0 0.0<br class="">K_POINTS { gamma }</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">================ <a href="http://prova.pp.in/" target="_blank" class="">prova.pp.in</a></div><div class="">&INPUTPP<br class=""> prefix = 'prova'<br class=""> outdir = './tmp/'<br class=""> filplot = 'prova.pp'<br class=""> plot_num = 12<br class="">/</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Could you please give me an advice on whether I’m using in the wrong way pp.x or there is an issue in</div><div class="">6.2 versus 5.4.0? If the latter applies, is the problem only related to pp.x or it affects also the results of</div><div class="">scf/relax runs?</div><div class=""><br class=""></div><div class="">Thanks in advance,</div><div class=""><br class=""></div><div class=""> Giovanni</div><div class=""><br class=""><div class="">
<div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; word-wrap: break-word;" 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=""><a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank" class="">e-mail: 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/<wbr class="">rid/A-1951-2009</a><br class="">Web page: <a href="http://people.fisica.unina.it/~cantele" target="_blank" class="">http://people.fisica.unina.it/<wbr class="">~cantele</a><br class=""></div>
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<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" 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=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: http://www.researcherid.com/rid/A-1951-2009<br class="">Web page: http://people.fisica.unina.it/~cantele<br class=""></div>
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