Hello Nick
Thank you, very much, for your insightful comments.
Indeed, we have started with a 0 V calculation in all our tests, and the
reported issue appears for V= 0 V. It also manifested when, after
performing a successful 0 V calculation on the same heterostructure
prior being relaxed in
Please use 4.1.5, it has checks for these kinds of things.
Probably what you are seeing is that the charge is leaking out of the
device region during your SCF. This is an indication of one or a
combination of the following:
- your initial Hamiltonian is far from the open-boundary one. I.e. your
