<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="">The better way is to follow the example I mentioned and, possibly, look for Quantum-ESPRESSO tutorials on the web.<div class=""><br class=""></div><div class="">The main steps for band structure plotting are:</div><div class=""><br class=""></div><div class="">i) pw.x with calculation=‘scf’, to obtain the ground state charge density and total energy</div><div class="">K_POINTS card contains a suitable grid for sampling the Brillouin zone, for example 4x4x4</div><div class=""><br class=""></div><div class="">ii) pw.x with either calculation=‘nscf’ or calculation=‘bands’, where the K_POINTS card contains</div><div class="">a list of k points along a selected path in the Brillouin zone</div><div class="">see here: <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html" class="">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html</a> to understand how to set the K_POINTS card</div><div class=""><br class=""></div><div class="">iii) bands.x</div><div class="">input file set according to the needed variables specified here:</div><div class=""><a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_BANDS.html" class="">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_BANDS.html</a></div><div class=""><br class=""></div><div class="">iv) plotband.x, run interactively, requiring the file specified with the variable “filband” of the previous run</div><div class="">After this run you obtain a data file, that can be plotted with any available program suitable for making plots</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 11 Jul 2017, at 11:58, Uttam Paliwal <<a href="mailto:uttamphy@gmail.com" class="">uttamphy@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">kindly suggest that after pw run in 'bands' calculations what to do to compute and plot the band structure.<br class=""><div class=""><div class="gmail_extra"><br class=""><div class="gmail_quote">On Tue, Jul 11, 2017 at 2:06 PM, 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=""><br class=""><div class=""><blockquote type="cite" class=""><div class=""><div class="h5"><div class="">On 11 Jul 2017, at 09:06, Uttam Paliwal <<a href="mailto:uttamphy@gmail.com" target="_blank" class="">uttamphy@gmail.com</a>> wrote:</div><br class="m_-3428383875091703569Apple-interchange-newline"></div></div><div class=""><div class=""><div class="h5"><div dir="ltr" class="">Respected members<br class="">
I want to compute band structure for silicon. Is it necessary to run
"nscf" calculation or i can directly do by running "bands" after scf run<br clear="all" class=""><br class="">-- <br class=""><div class="m_-3428383875091703569gmail_signature"><span style="font-family:verdana,sans-serif" class=""><br class=""></span></div>
</div></div></div>
______________________________<wbr class="">_________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" target="_blank" class="">Pw_forum@pwscf.org</a><br class=""><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank" class="">http://pwscf.org/mailman/<wbr class="">listinfo/pw_forum</a></div></blockquote></div><div class=""><br class=""></div><div class=""><br class=""></div>Please include your affiliation in future messages. <div class=""><br class=""></div><div class="">You need to run again pw.x with either calculation=‘bands’ or calculation=‘nscf’ to reidiagonalize the Hamiltonian along a specified</div><div class="">path in the Brillouin zone. Follow Examples/PW/example01</div><div class="">example01:<br class=""> This example shows how to use pw.x to calculate the total energy<br class=""> and the band structure of four simple systems: Si, Al, Cu, Ni.</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; word-wrap: break-word;" 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" target="_blank" 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" target="_blank" class="">http://www.researcherid.com/<wbr class="">rid/A-1951-2009</a><br class="">Web page: <a href="http://people.fisica.unina.it/~cantele" target="_blank" class="">http://people.fisica.unina.it/<wbr class="">~cantele</a><br class=""></div>
</div>
<br class=""></div></div><br class="">______________________________<wbr class="">_________________<br class="">
Pw_forum mailing list<br class="">
<a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank" class="">http://pwscf.org/mailman/<wbr class="">listinfo/pw_forum</a><br class=""></blockquote></div><br class=""><br clear="all" class=""><br class="">-</div></div></div>
_______________________________________________<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="">
<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="">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.fisica.unina.it/~cantele" class="">http://people.fisica.unina.it/~cantele</a><br class=""></div>
</div>
<br class=""></div></body></html>