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" <[email protected]> wrote:
On Tue, Dec 1, 2015 at 2:43 PM, evan <[email protected]> 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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