[Pw_forum] BOMD simulations

[Vincenzo Verdolino]

Dear all, 

Still waiting for some good advice on that topic!

Thank you all

V

Sent from my iPhone

> On 27/ago/2014, at 10:56, Vincenzo Verdolino <vincenzo.verdolino at gmail.com> 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