<div dir="ltr"><div><div>Hi,<br><br><br></div>Your eamp=0.0 that's why you are getting zero fields.<br><br><br><br><br><br></div>Thanks and Regards,<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Apr 18, 2018 at 4:17 PM, Giovanni Cantele <span dir="ltr"><<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>></span> wrote:<br><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">Dear all,<div><br></div><div>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>dipole correction. However, after successfully accomplishing the pw.x run, I find that that the sawtooth potential saved by pp.x is</div><div>everywhere zero and the following message appears in the output of pp.x:</div><div> Message from routine punch_plot:<br> e_field is not calculated</div><div><br></div><div>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> Calling punch_plot, plot_num = 12<br><br> Adding external electric field<br><br> Computed dipole along edir(3) : <br> Dipole -0.0216 Ry au, -0.0550 Debye<br> Dipole field -0.0000 Ry au<br><br> Potential amp. 0.0014 Ry<br> Total length 17.9524 bohr<br><br></div><div><br></div><div>I realise that since 5.4.0 the format of some (or maybe all) files within outdir has changed, because for example</div><div>in 5.4.0 I find data-file.xml that contains a line such as</div><div> <HAS_ELECTRIC_FIELD type="<wbr>logical" size="1"><br>T<br> </HAS_ELECTRIC_FIELD></div><div>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>or maximum_position are present in the outputs of both 6.2 and 5.4.0 even though with slightly different formats.</div><div><br></div><div><br></div><div><br></div><div>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>run that reproduces the error:</div><div><br></div><div>================ <a href="http://prova.scf.in" target="_blank">prova.scf.in</a></div><div>&CONTROL<br> calculation = 'scf'<br> title = 'prova'<br> restart_mode = 'from_scratch'<br> outdir = './tmp/'<br> prefix = 'prova'<br> pseudo_dir = './'<br> tefield = .true.<br> dipfield = .true.<br>/<br>&SYSTEM<br> ibrav = 1<br> a = 10.0<br> nat = 1<br> ntyp = 1<br> ecutwfc = 20<br> occupations = 'smearing'<br> smearing = 'mv' <br> degauss = 0.015<br> edir = 3<br> eamp = 0.0<br> emaxpos = 0.638889<br> eopreg = 0.05<br>/<br> &ELECTRONS<br>/<br>ATOMIC_SPECIES<br> 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>ATOMIC_POSITIONS { crystal }<br>O 0.0 0.0 0.0<br>K_POINTS { gamma }</div><div><br></div><div><br></div><div><br></div><div><br></div><div>================ <a href="http://prova.pp.in" target="_blank">prova.pp.in</a></div><div>&INPUTPP<br> prefix = 'prova'<br> outdir = './tmp/'<br> filplot = 'prova.pp'<br> plot_num = 12<br>/</div><div><br></div><div><br></div><div><br></div><div>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>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>scf/relax runs?</div><div><br></div><div>Thanks in advance,</div><div><br></div><div> Giovanni</div><div><br><div>
<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;word-wrap:break-word">-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br><a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">e-mail: giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/<wbr>rid/A-1951-2009</a><br>Web page: <a href="http://people.fisica.unina.it/~cantele" target="_blank">http://people.fisica.unina.it/<wbr>~cantele</a><br></div>
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