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: <> 

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