[CP2K-user] [CP2K:13187] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?

Thomas Kühne tku... at gmail.com
Mon Apr 27 21:29:42 UTC 2020

Dear Dev, 

this can be done using TEMPERATURE_ANNEALING. 
Values smaller and larger than 1 are necessary for either 


> Am 27.04.2020 um 21:24 schrieb Dev Rana <dev.... at gmail.com>:
> 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!
> Thanks!
> Dev
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Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
tdku... at mail.upb.de

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