[CP2K-user] [CP2K:19676] Re: Query related to quenching

[Marcella Iannuzzi]

Hi ....

There must be something very wrong in the basic electronic structure 
calculation of this system
Have you checked whether your settings reproduce some reasonable electronic 
and structural properties before starting AIMD ?

Regards
Marcella


On Wednesday, December 20, 2023 at 11:27:55 AM UTC+1 vahiyam... at gmail.com 
wrote:

> Anyone can help me through this?
>
> On Thu, 7 Dec 2023 at 15:20, Vahiya Mitanshu <vahiyam... at gmail.com> wrote:
>
>> Hello cp2k users,
>> I'm performing quenching of the ZrCu system.I have generated the melt 
>> system. Now I want to generate an amorphous structure. So I've used an 
>> annealing parameter. As in the annealing process we can not use a 
>> thermostat. So we can not apply an ensemble which has a thermostat. So I 
>> started the run but the temperature is going out of control. Is there any 
>> other parameter i have to set in the file. I've attached the input and ener 
>> file for reference.
>>
>

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