I am trying to do simulated annealing using CP2K. I am setting Annealing parameter to be greater than 1 (1.0015, to increase the temperature) but it turns out that temperature is rather decreasing. But if I use a higher value like 1.1 (or 2) temperature of system increases. Any idea what mistake I might be making?
I am not using any ensemble (thus default ensemble NVE).
Dear Sharma,
I am encountered with the similar problem. Have you solved it?
I have tried the annealing together with NVT, but it reports errors. So the possible way is to use annealing with NVE.
Best,
Yang
Hi Jia,
Apologies for delay in replying, what I observed was that temperature of the system decreases initially but after some time it starts to increase. Although heating pattern observed is not linear but system heats up eventually. On discussing with some expert users about non-linear pattern of heating I was advised to heat with smaller steps (rather than heating from 50 K to 150 K one may try to heat upto 75 K and then 100K, 125K and 150 K).
Regards,
Manish Sharma
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