Author Topic: MoS2 Nanotube  (Read 2774 times)

0 Members and 1 Guest are viewing this topic.

Offline markmick

  • Heavy QuantumATK user
  • ***
  • Posts: 36
  • Country: us
  • Reputation: 0
    • View Profile
MoS2 Nanotube
« 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

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: MoS2 Nanotube
« Reply #1 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.

Offline markmick

  • Heavy QuantumATK user
  • ***
  • Posts: 36
  • Country: us
  • Reputation: 0
    • View Profile
Re: MoS2 Nanotube
« Reply #2 on: November 8, 2015, 16:55 »
Hi Jess -- That worked!  Thanks.

Mark