<div dir="ltr"><div>Thank you for reporting this. As far as I know, during a band calculation the Fermi energy is not computed. It is however read from file (the one produced by the previous scf calculation) and re-written to file at the end of the band calculation. A zero (not set) Fermi energy means that it wasn't computed during the scf calculation. This happens if you do not use smearing.</div><div><br></div><div>There was however a bug with units: Ef was written to file in Hartree a.u. but not converted to Rydberg a.u. when read. This was fixed a few days ago.</div><div><br></div><div>Paolo<br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 23, 2020 at 7:30 AM Rafal Korlacki <<a href="mailto:rkorlacki2@unl.edu">rkorlacki2@unl.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div lang="EN-US">
<div class="gmail-m_-2541954220841633677WordSection1">
<p class="MsoNormal">Hello,<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">I believe there is a bug in the routine write_p_avg in all the versions 6 of QE. Specifically, in the following fragment:
<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"> !<u></u><u></u></p>
<p class="MsoNormal"> ! Compute the number of occupated bands at this k point<u></u><u></u></p>
<p class="MsoNormal"> !<u></u><u></u></p>
<p class="MsoNormal"> DO ibnd = 1, nbnd<u></u><u></u></p>
<p class="MsoNormal"> IF (et (ibnd, ik)<=ef) nbnd_occ = ibnd<u></u><u></u></p>
<p class="MsoNormal"> ENDDO<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">It seems that the variable ef=0 rather than whatever the right number is, and the code gets confused about which bands are occupied and which are not. If I replace ef with a number corresponding to an energy somewhere within the bandgap
for a particular material, the output is consistent with earlier versions of QE, like 5.3.0. Otherwise the code calculates overlaps between the wrong band pairs, the format of the output varies between k-points, etc. I tested this behavior for QE 6.2 to 6.5.<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Best regards,<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Rafal Korlacki<u></u><u></u></p>
<p class="MsoNormal">University of Nebraska-Lincoln<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
</div>
_______________________________________________<br>
developers mailing list<br>
<a href="mailto:developers@lists.quantum-espresso.org" target="_blank">developers@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/developers" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/developers</a><br>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>