Query related to quenching

[Vahiya Mitanshu]

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.

[Vahiya Mitanshu]

Anyone can help me through this?

[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

[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.

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[Marcella Iannuzzi]

I suppose in that previous work they managed to get a reasonable electronic structure before running AIMD

If you have same coordinates and simulation cell,  you should also be able to reproduce their results.

However, if the coordinates are not consistent with the simulation cell, there are for sure problems. 

In the paper the only information about the settings are basis set, functional and PW cutoff, that by the way is 600 Ry and not 300.

Other settings and parameters might need to be adjusted. 

Regards

[Vahiya Mitanshu]

Electronic structure coordinates are burai generated which is gui for quantum espresso. One of my friend has generated melt using that electronic structure in quantum espresso and now performing the quench run. I have used low cutoff for less computational cost. I have set pw cutoff to 300 which is default in cp2k. Do i have to set high cutoff? 

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