Messages

1

General Questions and Answers / Re: Align ABC axis with XYZ axis

« on: June 3, 2016, 16:52 »

Let's say WSe2, which could be pulled from the database. But actually it is a generally question, could we align ABC with xyz using some functionality provided by quantumwise? Thanks.

2

General Questions and Answers / Align ABC axis with XYZ axis

« on: June 2, 2016, 22:39 »

Is there any easy way to align ABC axis of the supercell with XYZ? Thanks.

3

General Questions and Answers / Re: Change bond lengths and atoms in half of the system

« on: May 31, 2016, 04:40 »

WoW!! This looks awesome!!
Thanks a lot!

4

General Questions and Answers / Re: Change bond lengths and atoms in half of the system

« on: May 27, 2016, 21:44 »

Hello Dan,

Thanks for the advice!

By the way, once I got the interface, I wanna make a ripple on the surface of the material, say a sin(x) function shape, i . e. , different atoms along the interface will be lifted by some amount based on their coordinates. Do you think that's possible?

Best,
James

5

General Questions and Answers / Change bond lengths and atoms in half of the system

« on: May 26, 2016, 23:26 »

Hi, I was constructing a MoS2/MoSe2 monolayer interface. I guess the quickest way is to change half of the MoS2 monolayer into MoSe2 and the corresponding bond lengths as well. Is there any easy way to alter half of the original monolayer?

Also, it would be great if someone could come up with new ideas to build the system.

Thanks in advance!