<div dir="ltr"><div>We're dealing with 1248 atomic orbitals (natomwfc = 1248) split into Nb, Se, and Cl</div><div>Nb<br> Valence configuration:<br> nl pn l occ Rcut Rcut US E pseu<br> 4S 1 0 2.00 1.000 1.400 -4.288693<br> 5S 2 0 1.00 1.000 1.400 -0.294951<br> 4P 2 1 6.00 1.000 1.700 -2.535104<br> 4D 3 2 4.00 1.000 1.700 -0.224572<br> Generation configuration:<br> 4S 1 0 2.00 1.000 1.400 -4.288702<br> 5S 2 0 1.00 1.000 1.400 -0.294957<br> 4P 2 1 6.00 1.000 1.700 -2.535113<br> 5P 3 1 0.00 1.000 1.700 -0.500000<br> 4D 3 2 4.00 1.000 1.700 -0.224577<br> 4D 3 2 -2.00 1.000 1.700 0.200000<br></div><div>Se</div><div>nl pn l occ Rcut Rcut US E pseu<br>4S 4 0 2.00 0.00000000000 1.50000000000 -1.27090753500<br>4P 4 1 4.00 0.00000000000 1.50000000000 -0.47850673200<br></div><div>Cl</div><div>nl pn l occ Rcut Rcut US E pseu<br>3S 3 0 2.00 0.00000000000 1.30000000000 -1.51543807600<br>3P 3 1 5.00 0.00000000000 1.30000000000 -0.62926841900<br><br></div><div>The sum of the projected |psi|^2 equals 556.315, well below the 1800.00 electrons distributed along 1080 Kohn-Sham states from the 'sfc' calculation (number of electrons = 1800.00, number of Kohn-Sham states = 1080)</div><br></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Sat, Jul 12, 2025 at 3:44 AM Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</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 class="msg-5788831651986576943">
<div style="display:none;font-size:1px;color:rgb(255,255,255);line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden">
How many atomic orbitals do you have ? How much is the sum of the projected |psi|^2 ? Stefano Get Outlook for Android From: users <users-bounces@ lists. quantum-espresso. org> on behalf of André Luiz Koch Liston <alk2244@ columbia. edu></div>
<div style="display:none;font-size:1px;color:rgb(255,255,255);line-height:1px;max-height:0px;opacity:0;overflow:hidden">ZjQcmQRYFpfptBannerStart</div>
<u></u>
<div dir="ltr" lang="en" id="m_-7432512449559215188pfptBannerzu60pza" style="display:block;text-align:left;margin:16px 0px;padding:8px 16px;border-radius:4px;min-width:200px;background-color:rgb(208,216,220);border-top:4px solid rgb(144,164,174)">
<div id="m_-7432512449559215188pfptBannerzu60pza" style="float:left;display:block;margin:0px 0px 1px;max-width:600px">
<div id="m_-7432512449559215188pfptBannerzu60pza" style="display:block;background-color:rgb(208,216,220);color:rgb(0,0,0);font-family:"Arial",sans-serif;font-weight:bold;font-size:14px;line-height:18px">
This Message Is From an External Sender
</div>
<div id="m_-7432512449559215188pfptBannerzu60pza" style="display:block;background-color:rgb(208,216,220);color:rgb(0,0,0);font-weight:normal;font-family:"Arial",sans-serif;font-size:12px;line-height:18px;margin-top:2px">
This message came from outside your organization.
</div>
</div>
<div style="clear:both;display:block;line-height:0;font-size:0.01px;height:0px"> </div>
</div>
<u></u>
<div style="display:none;font-size:1px;color:rgb(255,255,255);line-height:1px;max-height:0px;opacity:0;overflow:hidden">ZjQcmQRYFpfptBannerEnd</div>
<div>
<div style="font-family:Aptos,Aptos_MSFontService,-apple-system,Roboto,Arial,Helvetica,sans-serif;font-size:12pt" dir="auto">
How many atomic orbitals do you have ?</div>
<div style="font-family:Aptos,Aptos_MSFontService,-apple-system,Roboto,Arial,Helvetica,sans-serif;font-size:12pt" dir="auto">
How much is the sum of the projected |psi|^2 ?</div>
<div style="font-family:Aptos,Aptos_MSFontService,-apple-system,Roboto,Arial,Helvetica,sans-serif;font-size:12pt" dir="auto">
Stefano</div>
<div id="m_-7432512449559215188ms-outlook-mobile-body-separator-line" dir="auto"><br>
</div>
<div id="m_-7432512449559215188ms-outlook-mobile-signature" dir="auto" style="font-family:Aptos,Aptos_MSFontService,-apple-system,Roboto,Arial,Helvetica,sans-serif;font-size:12pt">
Get <a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__aka.ms_AAb9ysg&d=DwMFoQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=pH2bm8bL5e4b_jqajXVLYxlrAkydn-aPtqW6B20HfcI&e=" target="_blank">Outlook for Android</a></div>
<hr style="display:inline-block;width:98%">
<div id="m_-7432512449559215188divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of André Luiz Koch Liston <<a href="mailto:alk2244@columbia.edu" target="_blank">alk2244@columbia.edu</a>><br>
<b>Sent:</b> Friday, July 11, 2025 11:25:06 PM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> [QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>Dear QE users, </div>
<div>I'm working to get bands containing information on atomic projections ("fat bands"). I am able to obtain a reasonable band structure (Fermi energy = 6.9736 eV) and total DOS. However, when projecting the results of the 'scf' and 'bands' calculations using
projwfc.x, the .pdos files abruptly end way before the Fermi energy is reached. Snippet of the projwfc output, where |psi|^2 drops to zero:</div>
<div><br>
</div>
<div>...</div>
<div>==== e( 557) = 2.90731 eV ==== <br>
psi = 0.010*[#1204]+0.010*[#1208]+0.010*[#1212]+0.010*[#1216]+0.010*[#1220]<br>
+0.010*[#1224]+...+0.001*[# 797]<br>
|psi|^2 = 0.991<br>
==== e( 558) = 2.91135 eV ==== <br>
psi = 0.011*[#1156]+0.011*[#1160]+0.011*[#1164]+0.011*[#1168]+0.009*[# 514]<br>
+0.009*[# 518]+0.009*[# 522]+..+0.001*[#1004]+0.001*[#1008]+0.001*[#1012]<br>
+0.001*[#1016]+0.001*[#1020]+0.001*[#1024]<br>
|psi|^2 = 0.987<br>
==== e( 559) = 2.91694 eV ==== <br>
psi = 0.004*[#1156]+0.004*[#1164]+0.003*[#1160]+0.003*[#1168]+0.003*[#1004]<br>
+0.003*[#1020]+0.003*[#1239]+...+0.001*[#1008]+0.001*[#1203]<br>
+0.001*[#1219]+0.001*[# 459]+0.001*[# 479]<br>
|psi|^2 = 0.337<br>
==== e( 560) = 2.91818 eV ==== <br>
<br>
|psi|^2 = 0.000<br>
==== e( 561) = 2.92904 eV ==== <br>
<br>
|psi|^2 = 0.000<br>
==== e( 562) = 2.93008 eV ==== <br>
</div>
<div>...</div>
<div><br>
</div>
<div>As such, the outputs of {prefix}.pdos_atm#{(Cl)_wfc#1(s) also abruptly end around 2.9 eV, way before the Fermi energy is reached. Strangely, {prefix}.pdos_tot does contain DOS reaching to the Fermi energy:</div>
<div></div>
<div><br>
</div>
<div><img src="cid:ii_197ff226579cb971f161" alt="image.png" width="558" height="401"></div>
<div># ik E (eV) dos(E) pdos(E)</div>
<div>...</div>
<div> 1 6.862 0.346E+02 0.000E+00<br>
1 6.872 0.515E+02 0.000E+00<br>
1 6.882 0.104E+02 0.000E+00<br>
1 6.892 0.287E+00 0.000E+00<br>
1 6.902 0.634E+00 0.000E+00<br>
1 6.912 0.161E+02 0.000E+00<br>
1 6.922 0.556E+02 0.000E+00<br>
1 6.932 0.260E+02 0.000E+00<br>
1 6.942 0.164E+01 0.000E+00<br>
1 6.952 0.140E-01 0.000E+00<br>
1 6.962 0.162E-04 0.000E+00<br>
<b> 1 6.972 0.254E-08 0.000E+00 - ~Fermi Energy</b><br>
1 6.982 0.538E-13 0.000E+00<br>
1 6.992 0.000E+00 0.000E+00<br>
1 7.002 0.000E+00 0.000E+00<br>
1 7.012 0.000E+00 0.000E+00<br>
1 7.022 0.236E-11 0.000E+00<br>
1 7.032 0.574E-07 0.000E+00<br>
1 7.042 0.189E-03 0.000E+00<br>
1 7.052 0.845E-01 0.000E+00<br>
1 7.062 0.510E+01 0.000E+00<br>
1 7.072 0.417E+02 0.000E+00<br>
1 7.082 0.461E+02 0.000E+00<br>
1 7.092 0.690E+01 0.000E+00</div>
<div>...</div>
<div><br>
</div>
<div>Code version: QE 7.4.1 (GPU enabled)<br>
Pseudopotentials:</div>
<div> - Cl 35.453 cl_pbesol_v1.4.uspp.F.UPF<br>
- Nb 92.90638 Nb.pbesol-spn-kjpaw_psl.0.3.0.UPF<br>
- Se 78.96 se_pbesol_v1.uspp.F.UPF</div>
<div>nbnd = 1100</div>
<div>Calculation type: SCF (pw.x) → Bands (pw.x) → projwfc.x → bands.x<br>
</div>
<div><br>
</div>
<div>Has this issue been seen before? What steps may I take to troubleshoot this?</div>
<br>
<span>-- </span><br>
<div dir="ltr">
<div dir="ltr"><font face="arial, sans-serif">Thank you for your time,</font>
<div><font face="arial, sans-serif">André Koch Liston<br>
</font></div>
<div><font face="arial, sans-serif">PhD Researcher in Chemistry</font></div>
<div><font face="arial, sans-serif">Columbia University</font></div>
</div>
</div>
</div>
</div>
</div>
_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.<br>
--------------------------------------------------------------------------------<br>
Quantum ESPRESSO is supported by MaX (<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=YzsqTsqRs-_FHx5Ow3GyJ5pV1X5YiS3WkTB7YnHCS_Q&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=YzsqTsqRs-_FHx5Ow3GyJ5pV1X5YiS3WkTB7YnHCS_Q&e=</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://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=ZZqhiB5Wlt0dbI5WJCJBsQLRjGUrTlfUuU6C2VbJYe8&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=ZZqhiB5Wlt0dbI5WJCJBsQLRjGUrTlfUuU6C2VbJYe8&e=</a> </div></blockquote></div><div><br clear="all"></div><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><font face="arial, sans-serif">Thank you for your time,</font><div><font face="arial, sans-serif">André Koch Liston<br></font></div><div><font face="arial, sans-serif">PhD Researcher in Chemistry</font></div></div></div>