[CP2K-user] [CP2K:20105] Re: query related to annealing parameter

[Matt Watkins]

Well that is going to be very approximate with any standard annealling 
method in any case.

On Friday 12 April 2024 at 11:25:47 UTC+1 Vahiya Mitanshu wrote:

> 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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