QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: markmick on November 3, 2015, 21:27

Title: MoS2 Nanotube
Post by: markmick on November 3, 2015, 21:27

I'm following the MoS2 Nanotube tutorial, but I've been unable to duplicate the nanotube.  I've read other helpful posts regarding this topic.  I'm using 2015.rc2.

I use the improved transformation, swap x <=> y, repeat A=20, and replicate the video up to time-frame at 2:58.

However, what happens between 2:58 and 2:59??  A significant unexplained transform takes place.  What is needed to make the cell look like 2:59?

Thanks,
Mark

Title: Re: MoS2 Nanotube
Post by: Jess Wellendorff on November 4, 2015, 13:48

Yes, it looks like a step was not included in the video. The step uses the "Swap Axes" tool such that the unit cell C direction (which will become the transport direction) becomes oriented along the tube length.
Do like this:
- In the "repeat" step (ca 2:50), repeat 20 times along A instead of along B.
- Next, use the Swap Axes tool twice: First, do "B <--> C", and then do "A <--> B".
You configuration should then look like it does in the video at 3:00.

Title: Re: MoS2 Nanotube
Post by: markmick on November 8, 2015, 16:55

Hi Jess -- That worked!  Thanks.

Mark