<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Maybe your calculation is heavy (many many bands and k-points) and is actually going on (slowly), but you can't see it. To understand if the program is stuck or is just proceeding silently, use verbosity='high' (it will display additional printout each time a k-point has been completed) or look at the time stamps of the .wfc file(s).<div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br><div><div>Il giorno 20/feb/2011, alle ore 04.13, vinoth r ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear pwscf user,<br> i want to calculate DOS for Graphene Nanoribbon.I optimized my GNR using relax calculation.i finished my SCFcalculation also.while doing NSCF calculation i got like (last few lines of my nscf output)<br>
<br>negative rho (up, down): 0.227E-02 0.000E+00<br> Starting wfc are 132 atomic wfcs<br><br> total cpu time spent up to now is 90.08 secs<br><br> per-process dynamical memory: 730.3 Mb<br><br> Band Structure Calculation.<br>
<br>After 5 hours also it doesnt calculate any thing & it doesnt show any error.Could you help me to rectify the problem.<br><br>with regards<br>Abenano<br>
_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></blockquote></div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
</div>
<br></div></body></html>