[CP2K-user] [CP2K:13190] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?

[Matt W]

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 <+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 <+49%205251%20605726>
>>
>>
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