[CP2K-user] [CP2K:20104] Re: query related to annealing parameter

[Vahiya Mitanshu]

As i'm working on the metallic systems, i want to check at glass to crystal 
transition temperature it is turing into crystal or not at low cooling 
rate. so that i can know my system is behaving according to the temperature.
Mitanshu Vahiya

On Friday 12 April 2024 at 2:30:23 pm UTC+5:30 Matt Watkins wrote:

> 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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