Ettore, One thing that can make pw.x freeze is bad behaviour from the MPI implementation<http://www.quantum-espresso.org/user_guide/node58.html#SECTION000125030000000000000>. I've experienced random freezes myself when using QE with openmpi on a single node, multicore computer.
If you are running your calculation in parallel, give it a try in serial just to see if it can pass the point where this error is occuring. Giovani Faccin CPPP-UFMS/IFGW-Unicamp - Brazil 2011/2/16 Ettore Baldini Neto <neto.baldini at gmail.com> > Dear users, > > I'm trying to relax a 32C graphene layer with a Ti atom and the calculation > simply stops without any error messages. > I'm attaching my input in order to get some insight in what's going on. Is > there any parameter badly defined? > Although I know I must include spin polarization, for now I'm not > considering it. But what would it be a good value > for starting_magnetization for Ti?? I have no experience in performing such > calculations. > > Thanks for your help > > Bests > > Ettore > > PS. The last thing it writes in the output is: > > ..... > iteration # 4 ecut= 40.00 Ry beta=0.70 > CG style diagonalization > ethr = 1.95E-07, avg # of iterations = 3.2 > > negative rho (up, down): 0.369E-02 0.000E+00 > > total cpu time spent up to now is 8905.97 secs > > total energy = -481.99306649 Ry > Harris-Foulkes estimate = -481.99307188 Ry > estimated scf accuracy < 0.00002695 Ry > > iteration # 5 ecut= 40.00 Ry beta=0.70 > CG style diagonalization > .......... > > > ********************************************************************** > Dr. Ettore Baldini-Neto > Researcher > W.von Braun Center for Advanced Research, Campinas, Brazil > ********************************************************************** > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Giovani -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110216/d01ff9e7/attachment-0001.htm
