<div dir="ltr">Narrow bands with tetrahedra will produce a narrow peak in the DOS. With smearing, the peak in the DOS will be no smaller than the broadening. If you still think that the code does not work properly, please provide an example like the one I have provided<div><br></div><div>Paolo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Nov 16, 2021 at 9:23 PM Sergei Butorin <<a href="mailto:sergei.butorin@physics.uu.se">sergei.butorin@physics.uu.se</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">
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<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Dear Paolo,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">You do not encounter a problem because your example does not extend to shallow core levels which are indicated in pseudo as valence levels. For example, I can
manage to get dos.x with ‘tetrahedra’ option show the Pb 5d levels in the compound only with a very small step (DeltaE= 5 meV). With DeltaE= 10 meV, dos.x fails to show them. There is now problem when the Gaussian broadening is used.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Sergei<u></u><u></u></span></p>
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<p class="MsoNormal"><b><span style="font-size:11pt;font-family:Calibri,sans-serif">From:</span></b><span style="font-size:11pt;font-family:Calibri,sans-serif"> users [mailto:<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>]
<b>On Behalf Of </b>Paolo Giannozzi<br>
<b>Sent:</b> Tuesday, 16 November 2021 20:33<br>
<b>To:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> Re: [QE-users] dos.x does not show all the bands<u></u><u></u></span></p>
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<p class="MsoNormal">Like in the attached example? I do not see any problem, at least not in the development version<u></u><u></u></p>
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<p class="MsoNormal">Paolo<u></u><u></u></p>
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<p class="MsoNormal">On Mon, Nov 15, 2021 at 2:28 PM Sergei Butorin <<a href="mailto:sergei.butorin@physics.uu.se" target="_blank">sergei.butorin@physics.uu.se</a>> wrote:<u></u><u></u></p>
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<p class="MsoNormal">dos.x in QE 6.8 does not show all the bands in the case of non-spin polarized calculations with SOC when bz_sum= ‘tetrahedra’ or ‘tetrahedral_opt’ is chosen. In contrast, it shows
all the bands for the Gaussian broadening option when degauss is set to some value. That is easy to see when a wide energy range, e.g. from Emin =-20 to Emax=20, with a small energy step is chosen.<u></u><u></u></p>
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<p class="MsoNormal">Best regards,<u></u><u></u></p>
<p class="MsoNormal">Dr. Sergei Butorin<u></u><u></u></p>
<p class="MsoNormal">Uppsala University<u></u><u></u></p>
<p class="MsoNormal">Sweden<u></u><u></u></p>
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<p class="MsoNormal">-- <u></u><u></u></p>
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<p class="MsoNormal" style="margin-bottom:12pt">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<u></u><u></u></p>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <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 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>