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).
HTH GS Il giorno 20/feb/2011, alle ore 04.13, vinoth r ha scritto: > Dear pwscf user, > 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) > > negative rho (up, down): 0.227E-02 0.000E+00 > Starting wfc are 132 atomic wfcs > > total cpu time spent up to now is 90.08 secs > > per-process dynamical memory: 730.3 Mb > > Band Structure Calculation. > > After 5 hours also it doesnt calculate any thing & it doesnt show any > error.Could you help me to rectify the problem. > > with regards > Abenano > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110221/2c093503/attachment.htm
