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How many atomic orbitals do you have ?</div>
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How much is the sum of the projected |psi|^2 ?</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Andr¨¦ Luiz Koch Liston <alk2244@columbia.edu><br>
<b>Sent:</b> Friday, July 11, 2025 11:25:06 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy</font>
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<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_mczb9hbf0" 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>
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<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) ˇú Bands (pw.x) ˇú projwfc.x ˇú bands.x<br>
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</div>
<div>Has this issue been seen before? What steps may I take to troubleshoot this?</div>
<br>
<span class="x_gmail_signature_prefix">-- </span><br>
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<div dir="ltr"><font face="arial, sans-serif">Thank you for your time,</font>
<div><font face="arial, sans-serif">Andr¨¦ 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>
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