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: azees...@andrew.cmu.edu <mailto:azees...@andrew.cmu.edu> http://www.andrew.cmu.edu/user/azeeshan/ <http://www.andrew.cmu.edu/user/azeeshan/>
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