Thank you Huiqun Zhou for your suggestions. Actually I am trying to get a 2 pico-second trajectory using *NVE * condition. But I could not find which flags in QE allowed one to get trajectories in *NVE *condition.
Please suggest a solution... Best regards *Narendra Nath Ghosh* *Research Associate* *University of Gour Banga* *Malda-732102* *India* On Fri, Jul 22, 2016 at 3:12 PM, hqzhou <[email protected]> wrote: > You simply cannot get 2 pico second trajectory in 10 steps! Your timestep > may at most be 1fs. > > Huiqun Zhou > > ------------------ Original ------------------ > *From: * "Narendranath Ghosh"<[email protected]>; > *Date: * Fri, Jul 22, 2016 02:17 AM > *To: * "pw_forum"<[email protected]>; > *Subject: * [Pw_forum] MD trajectories in NVE and NVT condition > > Dear all > After successfully optimize a system (CNT+Fullerene) with > 424 no of carbon atoms, I am trying to get a 2 pico-second > trajectory using *Andersen thermostat*. > > What actually indicate that my system is achieved in equilibrium > with the desired temperature (T=300 K) > > As my system is very large Could I allowed to get 2 picosecond > trajectory in 10 steps with 200fs in each steps.In this circumstances what > will be my input geometry in the next steps. > > Is this last geometry of the 1st run will be the input geometry > of the 2nd run and so on. Or something else. > > In QE which flags allowed one to get trajectories in *NVE * > condition. > > > > Please suggest a solution... > > > *Narendra Nath Ghosh* > > *Research Associate* > > *University of Gour Banga* > > *Malda-732102* > > *India* > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
