QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: asanchez on September 9, 2015, 15:38

Title: About the nanowire builder
Post by: asanchez on September 9, 2015, 15:38

I have a question regarding the nanowire builder: You are asked to enter the wire direction, cluster radius, and some surface energies. I have tried building a wire along the 100 direction of an fcc lattice and even though the entered surface energy for [110] is considerably larger than [100] and [111], most of the wire's surface is [110].

Shouldn't surfaces with less energy be favoured?

Also, in VNL 2015.rc1 there's something wrong with the nanowire builder interface. The cluster radius parameter isn't working for me. It always builds the same size of wire. Radius works properly in 2014.2.

Title: Re: About the nanowire builder
Post by: Jess Wellendorff on September 9, 2015, 16:29

I agree that something does not look right, and that the Cluster Radius parameter does not work in VNL 2015.rc1. I have notified the appropriate developer team and will get back to you when I know more.

Thanks for reporting this!

Title: Re: About the nanowire builder
Post by: Jess Wellendorff on September 10, 2015, 10:35

The issue with changing the Cluster Radius is a 2015 bug, and will be fixed for the final release.

As for the counterintuitive behavior you observe when changing the surface energies, we will need to take a close look at our Wulff Construction implementation before we can say if the present behavior is correct or not.

Title: Re: About the nanowire builder
Post by: asanchez on September 11, 2015, 13:26

Thank you Jess  :) . Looking forward to knowing more

Title: Re: About the nanowire builder
Post by: Jess Wellendorff on September 11, 2015, 13:28

Sure thing. Will post here when I have news.

Title: Re: About the nanowire builder
Post by: asanchez on October 22, 2015, 15:56

Any news on this? Just asking as 2015.0 was just released

Title: Re: About the nanowire builder
Post by: Jess Wellendorff on October 22, 2015, 15:59

VNL 2015.0 brings no changes to the Wulff construction builder. Validating the constructor is still on our to-do list.

Title: Re: About the nanowire builder
Post by: Anders Blom on October 22, 2015, 23:56

The bug will be fixed asap, we're working on it right now, and will push an updated plugin to the server soon.

Title: Re: About the nanowire builder
Post by: asanchez on December 10, 2015, 18:02

I read 2015.1 brings changes to the Wulff & nanowire constructors. Has the validity of the nanowire builder been fully checked now?

Title: Re: About the nanowire builder
Post by: Anders Blom on December 10, 2015, 18:32

Only the radius issue is addressed since that was a critical problem. We will follow up on the other point, it seems to have been fotgotten.