Dear Juliana. If you have 6 kinds of atoms, you should have a ?starting_magnetization? key for each atom. Beside, you should consider increase the ?starting_magnetization? (maybe to 1.0) of the Fe atoms in order to breaks the symmetry and setting to 0 for the non-magnetic ones (C, O, H). Are you sure that ?ecutwfc=30? is enough to describe oxygen atoms.
Best. Arles V. Gil Rebaza. IFLP - La Plata Argentina 2012/6/1 Juliana Silva <julianacmsilva at yahoo.com.br> > Dear all, > > I'm trying to perform a NEB calculation following the tips in the user > guide, but I don't get scf convergence in the 3rd image so it stops. Is > there any trick I can do to get convergence? My input is attached. > > Thanks! > Juliana > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ###---------> Arles V. <---------### -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120601/43e29a7e/attachment.htm
