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

Dongliang Wu longin... at gmail.com
Mon Nov 9 16:39:47 UTC 2020


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 <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
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>>>> Germany
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>>>> +49/(0)5251/60-5726 <+49%205251%20605726>
>>>>
>>>>
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>>> .
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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
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>>> Germany
>>> <https://www.google.com/maps/search/Warburger+Str.+100+D-33098+Paderborn+Germany?entry=gmail&source=g>
>>> td... at mail.upb.de
>>> +49/(0)5251/60-5726 <+49%205251%20605726>
>>>
>>>
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