I have never seen the behavior you describe. Could you please provide a test?
P. On Wed, 2014-08-27 at 10:56 +0200, Vincenzo Verdolino wrote: > Dear all, > > > while doing my BO molecular dynamic simulations I realized that > sometimes the scf iteration doesn't converge in 100 or even 200 steps. > My job approach is to resubmit every n time steps restarting from the > previous well completed one. Of course if the previous one did not > converged also the restart will not and so on. i also realized as > expected that if instead of restarting my job from the previous > restart file I do a 1 time step job "restart=from_scratch" exporting > manually last converged geometry and temperature it dose converge and > then I can do other several time steps without any problem. I believe > this is due to the extrapolation of wave function and potential at the > second order that i am using along the dynamics > There should be a way to automatically force the pw.x to reoptimize > from scratch the wave function let's say every M steps. > > > Could any of you give me some advice on that? > > > thank you in advance > > > Vincenzo > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
