<!DOCTYPE html><html><head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body>
<p>Thanks for your reply,</p>
<p>I was asking because if things are working properly one would
expect the sum of |psi|^2 should be less, but quite close, to the
number of atomic wfs.<br>
</p>
<div class="moz-cite-prefix">and the sum of the pdos for each atomic
wfc projection should sum to (at most) 1</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">It seams that you are missing a lot of
wfc weight (as you said in your original message). Something wrong
in the generation of the atomic projectors maybe ... <br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Are your results reproducible ? <br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">stefano<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 12/07/25 17:07, André Luiz Koch
Liston wrote:<br>
</div>
<blockquote type="cite" cite="mid:CAFiCDROWxFvZB1i4tRGB1cKdrASjYTub_s9sO6LtEW8CeCFDLA@mail.gmail.com">
<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" moz-do-not-send="true" class="moz-txt-link-freetext">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
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@ lists. quantum-espresso. org"><users-bounces@ lists. quantum-espresso. org></a> on
behalf of André Luiz Koch Liston
<a class="moz-txt-link-rfc2396E" href="mailto:alk2244@ columbia. edu"><alk2244@ columbia. edu></a></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>
<div dir="ltr" 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)" lang="en">
<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>
<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" moz-do-not-send="true">Outlook for
Android</a></div>
<hr style="display:inline-block;width:98%">
<div id="m_-7432512449559215188divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">users-bounces@lists.quantum-espresso.org</a>>
on behalf of André Luiz Koch Liston <<a href="mailto:alk2244@columbia.edu" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true" class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">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><br>
</div>
<div><img src="cid:part1.LhVF0q0L.ogJwBFb8@sissa.it" alt="image.png" class="" 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" moz-do-not-send="true">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" moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true">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>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
</body>
</html>