Dear Eduardo!
Thanks for you answer, I think, I got satisfying answer for my first question.
> A/ If supercell B is the double of A, then you have an even number of
> electrons, unless you charge the system.
> I think that you cannot have such band with just one electron in supercell B,
>
Dear Evgeny,
1. Let's consider a supercell with odd number of electron with
nspin=1 (non-polarized calculation). The result should probably be
incorrect, but how would the error manifest? I'm specifically
interested in errors for electron state structure and total energy.
A/ The calculation may
Disclaimer: I'm a user of QE with moderate basis in computational
chemistry. I have very basic understanding of math behind pw/dft
setup. If some part of the theory is critical for understanding the
answer to my question, please point at it.
Questions:
I run into situation where I have to
