<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="">Dear Pietro,<div class=""><br class=""></div><div class="">thank you for your helpful answer. Indeed, with q-e-master downloaded from gitlab it works!</div><div class=""><br class=""></div><div class="">Giovanni<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 18 Apr 2018, at 13:09, Pietro Delugas <<a href="mailto:pdelugas@sissa.it" class="">pdelugas@sissa.it</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">
  
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  <div text="#000000" bgcolor="#FFFFFF" class=""><p class="">Hi Giovanni <br class="">
    </p><p class="">this should be the same problem discussed in the issue section of
      gitlab <br class="">
    </p><p class="">    <a class="moz-txt-link-freetext" href="https://gitlab.com/QEF/q-e/issues/5">https://gitlab.com/QEF/q-e/issues/5</a></p><p class="">this should be fixed in the develop branch of qe about a month
      ago. <br class="">
    </p><p class="">If you could check that it is so also for your case it  would of
      great help. <br class="">
    </p><p class="">You can also post your inputts in above mentioned of gitlab, an I
      try to check. <br class="">
    </p><p class="">  Pietro<br class="">
    </p>
    <div class="moz-cite-prefix">On 18/04/2018 12:47, Giovanni Cantele
      wrote:<br class="">
    </div>
    <blockquote type="cite" cite="mid:D8057916-FABF-40E5-B5E9-525EDE53C659@spin.cnr.it" class="">
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      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="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="">================ prova.scf.in</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="Apple-tab-span" style="white-space:pre">        </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="">================ prova.pp.in</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; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; 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="" moz-do-not-send="true">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 class="moz-txt-link-freetext" href="http://www.researcherid.com/rid/A-1951-2009">http://www.researcherid.com/rid/A-1951-2009</a><br class="">
            Web page: <a class="moz-txt-link-freetext" href="http://people.fisica.unina.it/~cantele">http://people.fisica.unina.it/~cantele</a><br class="">
          </div>
        </div>
        <br class="">
      </div>
      <br class="">
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      <br class="">
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    </blockquote>
    <br class="">
  </div>

_______________________________________________<br class="">users mailing list<br class=""><a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class="">https://lists.quantum-espresso.org/mailman/listinfo/users</div></blockquote></div><br class=""><div class="">
<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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