[Pw_forum] problems on LiF bandstructure

[Paolo Giannozzi]

On Tue, Dec 1, 2015 at 2:43 PM, evan <ewan26 at 126.com> wrote:

> [...]  I calculated the dos of bulk LiF, but the results seem to be
> strange to me, as the integrated dos to Fermi energy (shifted to 0 eV, see
> attachments) is 6 electrons, actually there 8 electrons in the primitive
> unit cell of LiF. Can you tell me why?
>

because your energy window for DOS calculation does not include the
low-lying s states of F?

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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