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.gianno...@gmail.com> wrote:
On Tue, Dec 1, 2015 at 2:43 PM, evan <ewa...@126.com
<mailto:ewa...@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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