[CP2K-user] [CP2K:20101] Re: query related to annealing parameter

[Vahiya Mitanshu]

Is it jusifiable to do so? i mean rather than performing quenching is it 
valid to use thermostat at different temperature to bring down the 
temperature to the room temperature?


On Thursday 11 April 2024 at 3:24:32 pm UTC+5:30 Matt Watkins wrote:

> Currently there is no way to get a linear decrease only exponential. You 
> can approximately do it by restarting runs with different thermostat 
> temperatures.
> Matt
>
> On Wednesday 10 April 2024 at 09:47:56 UTC+1 Vahiya Mitanshu wrote:
>
>> Hello cp2k users,
>> I want to perform a fast quench on my atomic system, so that it can be in 
>> an amorphous state. but i don't know how exactly the annealing parameter 
>> works. I have started the run for quenching, The temperature is decreasing 
>> but I want to fix that rate. Right now I don't know which equation I should 
>> use so that I can take my temperature to my targeted temperature in a 
>> particular timestep. So if anyone has any ideas please let me know. I have 
>> attached my input file for melt and quench so if something is wrong in 
>> that, I can make modifications.
>>
>> Thanking in advance,
>> Mitanshu Vahiya
>>
>

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1e0efa8b-c32d-41fa-986b-2b99652fd3f7n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240411/e32e07ce/attachment.htm>