[Pw_forum] trajectory using Andersen thermostat

[Narendranath Ghosh]

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 the temperature is almost near
300 K in every steps.

          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.


           Please suggest a solution...


*Narendra Nath Ghosh*

*Research Associate*

*University of Gour Banga*

*Malda-732102*

*India*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160708/461403e7/attachment.html>