<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Dear Q.E.
Users</span></p>

<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Recently, I
calculated the band structure of LiF with hybrid functional, specifically with
HSE flavor. However, the obtained band gap is 12.2 eV (the experimental one is 14
eV), and the corresponding value obtained within LDA functional is 8.7 eV. Is
there any method to improve the theoretical band gap bringing it more close to
the experimental one?</span></p>

<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">And another
question, 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>

<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">The results
are obtained by postprocessing of the files produced in one scf calculation,
respectively. I am sure the results are converged with respect to the energy cutoff.
The scf and postprocessing files are attached. The Q.E. code employed is
version 5.2.0. Thank you in advance.</span></p>

<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Regards<o:p></o:p></span></p>

<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Evan<o:p></o:p></span></p>

<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">University
of South China <o:p></o:p></span></p></div><br><br><span title="neteasefooter"><p> </p></span>