[CP2K-user] [CP2K:20103] Re: query related to annealing parameter

[Matt Watkins]

Well if you restart every step you'd have the result you want (but probably 
a bit slow ... maybe with a python interface?).
If you run multiple steps and then adjust the temp by 10K etc. Depends 
whether you just want to get a structure or if you are trying to do 
something quantitative.
Matt

On Friday 12 April 2024 at 06:50:05 UTC+1 Vahiya Mitanshu wrote:

> 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
>>>
>>

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