[CP2K-user] [CP2K:14186] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?

[Thomas Kühne]

Dear Lucas, 

Matt’s comment is correct. But just to be clear, when you want to anneal to 300 K, you 
better start from a higher value together with TEMPERATURE_ANNEALING<1. 

Cheers, 
Thomas

> Am 09.11.2020 um 13:31 schrieb Matt W <mattwa... at gmail.com>:
> 
> Yes. To my knowledge you can only get exponential cooling exactly as you stated.
> 
> Matt
> 
> On Monday, November 9, 2020 at 3:26:36 AM UTC Lucas Wu wrote:
> Hi Thomas,
> 
> I'm new to CP2K.
> So if I want to cool to 300K, I need to  set TEMPERATURE=300K, and TEMPERATURE_ANNEALING<1?
> 
> Best,
> Lucas
> On Monday, April 27, 2020 at 7:26:39 PM UTC-4 tkuehne wrote:
> Nope, 
> 
> values smaller are for annelaing/quenching, whereas values 
> larger than 1 can be used to exponentially increase the 
> temperature. The value is used to rescale the temperature, 
> which is then used as the target temperature for your 
> thermostat. 
> 
> Cheers, 
> Thomas
> 
> 
>> Am 27.04.2020 um 23:58 schrieb Dev Rana <d... at gmail.com <>>:
>> 
> 
>> 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 <>>:
>>> 
>>> 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
>> Germany
>> td... at mail.upb.de <>
>> +49/(0)5251/60-5726 <tel:+49%205251%20605726>
>> 
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> 
> 
> 
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> td... at mail.upb.de <>
> +49/(0)5251/60-5726 <tel:+49%205251%20605726>
> 
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