[Pw_forum] speed becomes very slow after some electronic or ionic relaxation cycles

[Gabriele Sclauzero]

You are not giving enough information to understand the problem. Please read this:
http://quantum-espresso.org/wiki/index.php/Bugs

Regards,

GS

Il giorno 08/dic/2010, alle ore 10.27, mohnish pandey ha scritto:

> Dear QE users,
>                          I am trying to simulate supercell of ZnO zincblende structure with 56 atoms. I have checked the structure with Xcrysden and it is right. But the problem is after performing some electronic cycle the speed becomes very slow and the calculations are stuck. When I reduce the "ecut" value it performs some ionic relaxation step but the same problem come after some ionic relaxation steps. Can anybody please help whats wrong with the calculation?
> 
> -- 
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> Y6927262,5th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -----------------------------------------------------------------
> _______________________________________________
> 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/20101208/d48f230e/attachment.htm