[Pw_forum] problems on LiF bandstructure

[evan]

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.

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> 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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