[Pw_forum] MD trajectories in NVE and NVT condition

hqzhou hqzhou at nju.edu.cn
Fri Jul 22 11:42:09 CEST 2016

You simply cannot get 2 pico second trajectory in 10 steps! Your timestep may at most be 1fs.
 Huiqun Zhou

------------------ Original ------------------
From:  "Narendranath Ghosh"<ghosh.naren13 at gmail.com>;
Date:  Fri, Jul 22, 2016 02:17 AM
To:  "pw_forum"<pw_forum at pwscf.org>; 

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


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