[Pw_forum] How to set nbnd value for berry phase calculations?
giannozz at democritos.it
Wed Jun 30 10:08:55 CEST 2010
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)
Paolo Giannozzi, Democritos and University of Udine, Italy
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