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

[Lucas Wu]

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
>>
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to c... at googlegroups.com.
>> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/5ca6dfb7-5ce9-4193-8e5f-ffb58596cdf1%40googlegroups.com 
>> <https://groups.google.com/d/msgid/cp2k/5ca6dfb7-5ce9-4193-8e5f-ffb58596cdf1%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
>>
>>
>>
>> ==============================
>> 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>
>>
>>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
>
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/436e7e66-2f7d-4628-8e88-a820801baa18%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/436e7e66-2f7d-4628-8e88-a820801baa18%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
>
>
>
> ==============================
> 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>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201108/6c3a1f88/attachment.htm>