[Pw_forum] problems on LiF bandstructure

[stefano de gironcoli]

On 01/12/2015 16:35, evan wrote:
>
> Hi, Paolo
>
> I increased the energy range from -20 to 25 eV for integrating the 
> DOS, but the result does not change, it is still 6 electrons below 
> Fermi energy in my system.
>
how did you chose the value of 25 (... -25 i guess)?
where are the s states of F in the band structure ?

stefano
>
> For LDA calculation, with occupations = 'tetrahedra' defined in the 
> nscf mode, the integerated  DOS is also 6 electrons. I do not know 
> what is wrong in my calculations.
>
> Regards.
>
> Evan
>
>
>
>
>
>
>
> At 2015-12-01 22:27:02, "Paolo Giannozzi" <p.giannozzi at gmail.com> wrote:
>
>
>
>     On Tue, Dec 1, 2015 at 2:43 PM, evan <ewan26 at 126.com
>     <mailto: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 <tel:%2B39-0432-558216>, fax +39-0432-558222
>     <tel:%2B39-0432-558222>
>
>
>
>
>
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