QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: James on June 2, 2016, 22:39

Title: Align ABC axis with XYZ axis
Post by: James on June 2, 2016, 22:39

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

Title: Re: Align ABC axis with XYZ axis
Post by: Anders Blom on June 3, 2016, 10:20

For which crystal system?

Title: Re: Align ABC axis with XYZ axis
Post by: James 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.

Title: Re: Align ABC axis with XYZ axis
Post by: Anders Blom on June 5, 2016, 23:17

It's a bit hard to align a hexagonal cell with X AND Y... So the real question here is why you need it, really? Maybe you just need to cleave the cell or make a rectangular supercell, then it's easy enough to align the vectors?