<div dir="ltr"><div><div><div><div><div><div><div><div>Hello Paolo<br><br></div>The second column in the .dat file corresponds to the average potential along xy-plane. You can plot the first and second column of the .dat file as x and y coordinates in gnuplot or in xmgrace, and you will get a graph similar to as shown in the link. <br></div>Hope this helps.<br></div>Regards<br><br></div>Dr. Manjusha Chugh<br></div>Postdoctoral Researcher<br></div>Dynamics of Condensed Matter<br></div><div>Department of Chemistry<br></div>University of Paderborn, <br></div>Paderborn, Germany<br><div class="gmail_extra"><br clear="all">
<br><div class="gmail_quote">On Mon, Jul 23, 2018 at 7:16 PM, Paolo Costa <span dir="ltr"><<a href="mailto:paolo.costa85@gmail.com" target="_blank">paolo.costa85@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><br clear="all"><div>

<div style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><div style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">Dear all,</div><div style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br></div><div style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">I am a beginner user of QuantumEspresso.</div><div style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">I am trying to repeat the calculation of dipole correction found in the following link:</div><div style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><a href="https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/" style="color:rgb(17,85,204)" target="_blank">https://christoph-wolf.at/2018<wbr>/05/02/dipole-correction-in-qu<wbr>antum-espresso/</a><br></div><div style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br></div><div style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">I could successfully (I guess so..) perform pw.x, pp.x and average.x calc. However, I do know how to plot the results to obtain similar graph of the above link.</div><div style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">From average.x I got .dat file with three columns. Do I have to plot it as first as x coordinate and the two columns as y coordinate?</div><div style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">Please, can somebody explain me how to do it?</div></div><div class="m_8640215325345051795gmail-yj6qo m_8640215325345051795gmail-ajU" style="outline:none;padding:10px 0px;width:22px;margin:2px 0px 0px;font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><div id="m_8640215325345051795gmail-:2e5" class="m_8640215325345051795gmail-ajR" style="background-color:rgb(241,241,241);border:1px solid rgb(221,221,221);clear:both;line-height:6px;outline:none;width:20px"><img class="m_8640215325345051795gmail-ajT" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif" style="background:url("") no-repeat;height:8px;opacity:0.3;width:20px"></div></div><span class="HOEnZb"><font color="#888888">

<br></font></span></div><span class="HOEnZb"><font color="#888888">-- <br><div class="m_8640215325345051795gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Paolo Costa, Ph.D.<div>Postdoctoral Researcher</div><div>Department of Chemistry and Biomolecular Sciences</div><div>University of Ottawa</div><div>10 Marie Curie, Ottawa, ON K1N 6N5, Canada</div><div>Room number: DRO 326 (D'Iorio Hall)</div></div></div>
</font></span></div>
<br>______________________________<wbr>_________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a><br></blockquote></div><br></div></div>