[CP2K-user] [CP2K:18196] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?

[Moon Moon]

Hi, everyone, thank you for your useful comments.
Now, I am also confronted with annealing problem.
Temperature couldn't be changed as expected using TEMPERATURE_ANNEALING.
Could you please share your coed about changing temperature ?
Thank you very much.

Yue

在2020年11月10日星期二 UTC+9 01:40:04<Lucas Wu> 写道：

> Dear Thomas,
>
> How do I set the start temperature? Does cp2k have start and end 
> temperature like vasp?
>
> Regards,
> Lucas
>
> On Mon, Nov 9, 2020 at 08:29 Thomas Kühne <tku... at gmail.com> wrote:
>
>> 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 <dev.... 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 <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 
>>>>> <https://www.google.com/maps/search/Warburger+Str.+100+D-33098+Paderborn+Germany?entry=gmail&source=g>
>>>>> D-33098 Paderborn 
>>>>> <https://www.google.com/maps/search/Warburger+Str.+100+D-33098+Paderborn+Germany?entry=gmail&source=g>
>>>>> Germany 
>>>>> <https://www.google.com/maps/search/Warburger+Str.+100+D-33098+Paderborn+Germany?entry=gmail&source=g>
>>>>> tdku... 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 
>>>> <https://www.google.com/maps/search/Warburger+Str.+100+D-33098+Paderborn+Germany?entry=gmail&source=g>
>>>> D-33098 Paderborn 
>>>> <https://www.google.com/maps/search/Warburger+Str.+100+D-33098+Paderborn+Germany?entry=gmail&source=g>
>>>> Germany 
>>>> <https://www.google.com/maps/search/Warburger+Str.+100+D-33098+Paderborn+Germany?entry=gmail&source=g>
>>>> tdku... at mail.upb.de
>>>> +49/(0)5251/60-5726 <+49%205251%20605726>
>>>>
>>>>
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