Dear all, i am trying to do some optimizations with PWSCF v.5.0 and I have the following problem. I want to let a optimization to continue, even if the scf has not fully converged. As I have under stood the QE documentation, one need to set the tag scf_must converge, as i have done in my input file:
(...) &electrons electron_maxstep=100, conv_thr=7.35D-8, scf_must_converge=.false. / (...) however, the optimization calcualtion still terminated with the message: "convergence NOT achieved after 100 iterations: stopping" after one scf cycle, in whihch the convergence critereriva have not been reached. Can anybody tell me, whether I am missing some settings to let the optimization not terminate, when a scf cycle has not converged? or does anybody see which mistake i have done? best wishes, florence TU Munich -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121102/4fd6306a/attachment-0001.html
