<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="">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><blockquote type="cite" class=""><div class="">On 06 Apr 2016, at 05:25, 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">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/" 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/" 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>
<span id="cid:81C1797F-CE79-4C24-A7AA-E1EDB55ABAE3"><pbtio.bands.ps></span>_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum</div></blockquote></div><br class=""><div 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="">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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