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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