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_______________________________________________
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