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<div class="moz-cite-prefix">On 01/12/2015 16:35, evan wrote:<br>
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<p><span></span>Hi, Paolo</p>
<p> 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.</p>
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how did you chose the value of 25 (... -25 i guess)? <br>
where are the s states of F in the band structure ?<br>
<br>
stefano<br>
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<p> 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.</p>
<p> Regards.</p>
<p>Evan</p>
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At 2015-12-01 22:27:02, "Paolo Giannozzi"
<a class="moz-txt-link-rfc2396E" href="mailto:p.giannozzi@gmail.com"><p.giannozzi@gmail.com></a> wrote:<br>
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<div class="gmail_quote">On Tue, Dec 1, 2015 at 2:43 PM,
evan <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:ewan26@126.com" target="_blank">ewan26@126.com</a>></span>
wrote: <br>
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<p class="MsoNormal"><span style="font-family: "
cambria="" font-size:="" lang="EN-US">[...] 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?</span></p>
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<div><br>
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<div>because your energy window for DOS calculation does
not include the low-lying s states of F?<br>
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Paolo<br>
-- <br>
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<div dir="ltr"><span><span><font color="#888888">Paolo
Giannozzi, Dept.
Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100
Udine, Italy<br>
Phone <a moz-do-not-send="true"
href="tel:%2B39-0432-558216"
target="_blank" value="+390432558216">+39-0432-558216</a>,
fax <a moz-do-not-send="true"
href="tel:%2B39-0432-558222"
target="_blank" value="+390432558222">+39-0432-558222</a></font></span></span></div>
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