[Pw_forum] BOMD simulations
vincenzo.verdolino at gmail.com
Wed Aug 27 10:56:02 CEST 2014
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
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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users