Lim Chiang Huay, Freda wrote: > and from the pseudopotentials, there should be 41 electrons in a cell. > From the manual nbnd = nelect/2.
this is true for insulators without spin polarization. If you have an odd number of electrons, your system cannot be an insulator (and it should be treated as spin polarized) P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
