Change a cluster into a unit cell

General Discussion
1

Hello!

I would like to know how I can transform a cluster (say a CNT cluster) into
a unit cell so that it can be computed with VASP or quantum espresso.

Thank you

G

2

I would like to know how I can transform a cluster (say a CNT cluster) into a unit cell so that it can be computed with VASP or quantum espresso.

It depends on what you want. If you want a unit cell of the cluster with empty space around it, you use Crystallography → Add Unit Cell and change the cell parameters as you want.

If you want to extract the unit cell from the center of the cluster, that’s a bit more difficult.

-Geoff