<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="">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" class="">
<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="">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" 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="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="">
<fieldset class="mimeAttachmentHeader"></fieldset>
<br class="">
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<br class="">
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_______________________________________________<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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