QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: akm6w3 on November 15, 2016, 17:55

Title: Align ABC with XYZ for stanene (alpha Tin)
Post by: akm6w3 on November 15, 2016, 17:55

Hi,

I am not able to allign ABC with XYZ for stanene, single layer alpha Tin atoms. I looked for older posts https://quantumwise.com/forum/index.php?topic=4165.0 , but it was mentioned that make a rectangular supercell can help. But I am not sure how to make that. I tried super cell with A'=A+B and B'= B-A, which worked for other structures like Graphene, MoS2, but not working for alpha Tin. Any suggestions will be very helpful. 

Title: Re: Align ABC with XYZ for stanene (alpha Tin)
Post by: Daniele Stradi on November 16, 2016, 10:05

If you have a strategy that worked for graphene, than I would suggest to use it also for stanene, the only thing you have to do is to change the atoms from carbon to Tin, and of course set/calculate the correct lattice constant for the unit cell of the 2D hexagonal structure.