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
