<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=""><br class=""><div><blockquote type="cite" class=""><div class="">On 11 Jul 2017, at 09:06, 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="">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="gmail_signature"><span style="font-family: verdana, sans-serif;" class=""><br class=""></span></div>
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_______________________________________________<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><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="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>
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