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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140827/975daa79/attachment.html
