[Pw_forum] Langevin dynamics

[Venkataramana Imandi]

Dear Dr. Xiaochuan Ge

Thank you for intimating particularly about time step in the Langevin
dynamics. I tried with 2.D0 (0.1 fs), however, system is exploding. I tried
according to your suggestion 0.2D0 (0.01 fs), it is working. I am asking
you is there any possibility to do Langevin dynamics at higher timestep
e.g. 0.1 fs or 0.2 fs. If there such type of possibility, please inform me
as soon as possible and what parameters i have to alter in the input file
for doing Langevin dynamics at higher time step.

Once again thanks for remembering me about Langevin dynamics is successful
at small time step.

Best
Venkataramana Imandi
PhD student
IIT Bombay


Dear Venkataramana,

I have some experience using the Langevin code. ?Before we go further to
understand your problem, I would suggest you to significantly lower the dt
and try again. Please try dt=0.2 instead of 20. If it still does not work,
please let me know.

Best,

===================
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===================
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