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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Dear Paolo,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Sergei<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> users [mailto:users-bounces@lists.quantum-espresso.org]
<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 <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] dos.x does not show all the bands<o:p></o:p></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<o:p></o:p></p>
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<p class="MsoNormal">Paolo<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></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">sergei.butorin@physics.uu.se</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">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.<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Best regards,<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Dr. Sergei Butorin<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Uppsala University<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Sweden<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här:
<a href="http://www.uu.se/om-uu/dataskydd-personuppgifter/" target="_blank">http://www.uu.se/om-uu/dataskydd-personuppgifter/</a>
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<p class="MsoNormal">_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<br>
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<p class="MsoNormal" style="margin-bottom:12.0pt">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<o:p></o:p></p>
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