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

[Vahiya Mitanshu]

Thank you for your response.
I've not checked electronic structure calculation but for aimd simulation I
referred to one paper in which they have done the same thing which is to
simulate an amorphous system of ZrCu. I have done only one change, that is
they have used NPT ensemble and I was getting error using NPT_I ensemble so
I have used NVT ensemble. But, is this going to affect the simulation?
I've attached the paper for the reference.

On Wed, 20 Dec, 2023, 4:18 pm Marcella Iannuzzi, <marci.akira at gmail.com>
wrote:

> 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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