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

[Dev Rana]

Thanks Thomas!

I'm assuming that values higher than 1 are for annealing, and values lower 
than 1 are for quenching?

Is there a specific way of using this function either by itself or with a 
thermostat?

Is there a tutorial or sample code you can refer me to?

Best Regards,
Dev

On Monday, April 27, 2020 at 5:29:48 PM UTC-4, tkuehne wrote:
>
> Dear Dev, 
>
> this can be done using TEMPERATURE_ANNEALING. 
> Values smaller and larger than 1 are necessary for either 
> case. 
>
> Cheers, 
> Thomas
>
> Am 27.04.2020 um 21:24 schrieb Dev Rana <d... at gmail.com <javascript:>>:
>
> 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
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