[Pw_forum] DOS calculation

Gabriele Sclauzero sclauzer at sissa.it
Mon Feb 21 09:09:58 CET 2011

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).



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
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> Pw_forum at pwscf.org
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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