<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">bands crossing are spurious and they are due to the fact that, after running bands.x (or in the case you have not used it at all), the bands order might be incorrect. That means that the n-th band (that is, the band that at each k-point is</div><div class="">plotted as n-th eigenvalue) might actually contain, at different k-points, energies belonging to different bands. In this case, if you not only plot the points but also connect them with lines, you might see spurious connection lines between</div><div class="">different bands. The way to cure this problem is to run bands.x before plotband.x, but with a sufficient number of k-points (if they are too distant bands.x might fail in following a band, that is, in assigning a given eigenvalue to a band).</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><div class=""><br class=""></div><br class=""><div><blockquote type="cite" class=""><div class="">On 18 Apr 2016, at 05:34, Manu Hegde <<a href="mailto:mhegde@uwaterloo.ca" class="">mhegde@uwaterloo.ca</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hi Giovanni,<br class=""><br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks for your advice. <br class=""><br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">I have calculated band structure for the zinc blende GaP lattice. When I plotted using gnuplot it looks okay (<a href="http://plotgnu_gap.ps/" target="_blank" class="">plotgnu_gap.ps</a>). But .ps format from the plotband.x (<a href="http://plotband_gap.ps/" target="_blank" class="">plotband_gap.ps</a>) does not look properly and there some bands crossing. I am not sure why it is happening like this. I have attached both the files.<br class=""><br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Regards,<br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu<br class=""><br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Dr.Manu Hegde<br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Postdoctoral Fellow<br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Department of Chemistry<br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">University of Waterloo<br class=""><br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Waterloo, ON, N2L 3G1<br class=""><br class=""></div><div class="gmail_extra"><br class=""><div class="gmail_quote">On Wed, Apr 6, 2016 at 6:26 AM, 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" class="">Quite likely, you did not calculate the band structure along a path in the Brillouin zone, but used the output of the scf calculation (k-point grid). After running pw.x with calculation=‘scf’ or calculation=‘relax’,<div class="">you need to rerun it with a new input file, calculation=‘bands’ and K_POINTS card containing a suitable path of k-points. See also examples of band structure calculation included in the QE-package.</div><div class=""><br class=""></div><div class="">You can set Emin (Emax) to the value of the lowest (highest) eigenvalue), unless you need to select some specific energy range.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><div class="">PS Users of this forum are usually kindly requested to sign messages with affiliation</div><div class=""><br class=""><div class=""><blockquote type="cite" class=""><div class=""><div class=""><div class="">On 06 Apr 2016, at 05:25, Manu Hegde <<a href="mailto:mhegde@uwaterloo.ca" target="_blank" class="">mhegde@uwaterloo.ca</a>> wrote:</div><br class=""></div></div><div class=""><div class=""><div class=""><div dir="ltr" class=""><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hello All,<br class=""><br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">I was trying to plot band structure of PbTiO3, I could only see dots in <a href="http://bands.ps/" target="_blank" class="">bands.ps</a> file. I am not sure what is the reason for this. Is it due to the wrong k-point selection?. I am also not sure about energy selection along y-axis (Emax, Emin). I have attached <a href="http://bands.ps/" target="_blank" class="">bands.ps</a> file please have a look. Please help to overcome from this problem.<br class=""><br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks and Regards<br class=""><br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu<br class=""></div></div>
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-- <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="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: <a href="tel:%2B39%20081%20676910" value="+39081676910" target="_blank" class="">+39 081 676910</a><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/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" target="_blank" class="">http://people.na.infn.it/~cantele</a><br class="">
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-- <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="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">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" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
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