[Pw_forum] NVT simulations using cp.x

[Zeeshan Ahmad]

Dear all,

I intend to use cp.x to perform constant temperature simulations. The document cp_user_guide.pdf, recommends adding a random displacement to ions before switching on the thermostat and not to increase the temperature too much. In order to achieve a high temperature ~ 800-1000 K, the random displacement must be increased in the 1st step. Based on my microcanonical simulations, I found out that adding a very high random displacement of ~0.9-1 a.u. gives the required average temperature for my system. So, my question is: is it okay to first run a micro canonical simulation with such a high random displacement to achieve a temperature close to the required (high) temperature and then turning on the thermostat?

Thank you,
--
Zeeshan Ahmad
PhD student, Mechanical Engineering
Carnegie Mellon University
email: azeeshan at andrew.cmu.edu <mailto:azeeshan at andrew.cmu.edu>
http://www.andrew.cmu.edu/user/azeeshan/ <http://www.andrew.cmu.edu/user/azeeshan/>






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