Hello everyone,
I have some questions about the the molecular unit cell. The manual tells us that the molecular unit cell is automatically chosen such that there are no matrix elements between atoms in adjacent cells. Here I want to kown what "automatically" mean and whether it is related to the basis range of elements. If it is, how do you choose the distance to ensure no matrix elements between atoms in adjacent cells?! And could you offer data about the basis range of elements? Thank you very much.