[Pw_forum] BOMD simulations
paolo.giannozzi at uniud.it
Mon Sep 1 09:36:25 CEST 2014
I have never seen the behavior you describe. Could you please
provide a test?
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
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Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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