[CP2K-user] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?

Dev Rana dev.... at gmail.com
Mon Apr 27 19:24:49 UTC 2020

Hello Friends! Hopefully everyone is staying safe during these crazy times.

I'm modeling metal aluminum conformations and relaxation due to heat.

I'm attempting to take a solid aluminum block (Al) at 298K from crystal and 
take it to a molten state at 1000K. After some time at 1000K, when the 
block begins to exhibit equilibrium conditions, I'd like to take it back to 
a solid room temperature state at 298K. What is the best method to 
accomplish this? I'm using a CSVR thermostat currently at 1000K. But I'm 
not sure how to accomplish the annealing (298K to 1000K), quenching (1000K 
to 298K), and tempering (400K) steps or how to use the annealing function 
to accomplish all of these three.

Any advice would be fantastic!

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200427/173f4642/attachment.htm>

More information about the CP2K-user mailing list