QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jchang on February 1, 2023, 13:19

Title: PackMole file for amorhpous HfO2 structure
Post by: jchang on February 1, 2023, 13:19

Hi all,

I was studying mtp generation for HfO2.

https://docs.quantumatk.com/tutorials/mtp_hfo2/mtp_hfo2.html

In the step 2, we need amorhpous structure for active learning.
And the amorphous HfO2 is first generated using PackMole followed by FF based geometric optimization.

Can I get the script for the initial HfO2 structure generation using PackMole?
Of course, if I could get the FF optimization file as well, that will be even better.

Thanks.
jiwon

Title: Re: PackMole file for amorhpous HfO2 structure
Post by: jchang on February 3, 2023, 04:14

Hi,

In my previous post, I asked amorphous HfO2 structure generated by PackMole.

I think we can also use the amorphous HfO2 structure generated by regular MD simulation in the below link.
https://docs.quantumatk.com/tutorials/amorphous_structures/amorphous_structures.html

Can anyone confirm this?

Thanks.
jiwon

Title: Re: PackMole file for amorhpous HfO2 structure
Post by: sureshko on February 15, 2023, 18:18

Hi Jiwon,
The best solution is to use packmol builder plugin to generate the initial structure.
For a script solution, check out this manual page https://docs.quantumatk.com/manual/Types/runPackmol/runPackmol.html for more examples.
For active learning, one can use packmol structure itself as initial geometry. Active learning annealing will result in an amorphous structure in the end.
Of course, the amorphous structure generated from a regular MD can also be used as the initial geometry for active learning.
I hope this helps.
With regards,
Suresh

Title: Re: PackMole file for amorhpous HfO2 structure
Post by: jchang on February 18, 2023, 04:47

Thanks for your answer. :)

jiwon