# [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 yuegrit at gmail.com
Wed Dec 14 10:43:07 UTC 2022

```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.
Thank you very much.

Yue

> 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
>>>>> Warburger Str. 100
>>>>> Germany
>>>>> 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
>>>> Warburger Str. 100
>>>> Germany
>>>> tdku... at mail.upb.de
>>>> +49/(0)5251/60-5726 <+49%205251%20605726>
>>>>
>>>>
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