QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on October 12, 2018, 12:52

Title: Fuzz Factor
Post by: Dipankar Saha on October 12, 2018, 12:52

What is the role of "Fuzz Factor" (@ Bonds) ?

Best_
Dipankar

Title: Re: Fuzz Factor
Post by: Petr Khomyakov on October 12, 2018, 13:18

Import some structure into the Builder,  tune the Fuzz Factor, see what happens to the bonds given with sticks. If you reduce it some sticks connecting atoms will disappear. If there were atoms not connected with sticks, increasing the factor would make them connected.

So, it just allows tuning threshold for maximum bond distance visualized with sticks  in the Builder.  Note that the Builder does not know anything about the chemistry of your material. It means that having two atoms geometrically connected or not is just visual thing. Concluding on whether two atoms chemically connected can be done only after analysis of the actual electronic structure.

Title: Re: Fuzz Factor
Post by: Dipankar Saha on October 12, 2018, 13:33

So, it means that the values like 1.0, 1.1, 1.15, etc. only deal with the visualization.  Right?

Slightly tuning the Fuzz factor (say from 1.1 to 1.15), if we get back the stick (over a particular atom),
_ does that at all ensure preserved  periodicity?

Thanks and Regards_
Dipankar

Title: Re: Fuzz Factor
Post by: Petr Khomyakov on October 12, 2018, 19:00

Yes, it is for visualization only, this is why it is in Graphics plugin. It does not change the structure, i.e., lattice parameters, atom positions, bond distance, periodicity are preserved.

Title: Re: Fuzz Factor
Post by: Dipankar Saha on October 13, 2018, 13:13

Okay... / Thank you Petr!