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Hi Professor Cantele,</div>
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Thank you very much for your reply and your advice. It's very helpful. </div>
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I browsed a little bit more on QE archive, and I found one post said that "if pseudopotential file doesn't contain wavefunction, it will not do PDOS". I checked my pseudopotential file (I use hgh) for Ag. It indeed didn't contain any wavefunction. Below is
the a snippet of my pseudopotential file: </div>
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<span class="elementToProof"><PP_PSWFC></span></div>
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<span class="elementToProof"></PP_PSWFC></span></div>
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I can only use this kind of pseudopotential file for my research purposes. While I am digging more for the solution, how do people usually handle this issue?</div>
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Thanks again,</div>
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Weilun Tang</div>
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<pre class="elementToProof"><div class="elementToProof" style="white-space: normal; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;"><span class="elementToProof">Department of Materials Science and Engineering</span></div><div class="elementToProof" style="white-space: normal; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;"><span class="elementToProof">Iowa State University </span></div></pre>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Giovanni Cantele <giovanni.cantele@spin.cnr.it><br>
<b>Sent:</b> Friday, February 13, 2026 3:22 AM<br>
<b>To:</b> Tang, Weilun <weilunt@iastate.edu>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] PDOS Hybridization / Extra State</font>
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<div>Hi,<br>
the projections computed by projwfc.x use the atomic orbitals defined in the pseudopotential files. For example, in the sulfur pseudopotential:<br>
<a href="https://pseudopotentials.quantum-espresso.org/upf_files/S.pbe-n-kjpaw_psl.1.0.0.UPF" target="_blank">https://pseudopotentials.quantum-espresso.org/upf_files/S.pbe-n-kjpaw_psl.1.0.0.UPF</a><br>
you can find, among others, the line:</div>
<div><PP_PSWFC.5 index="5" label="3D" l="2"></div>
<div>This indicates that a d orbital is included in the pseudopotential. Therefore, observing projections onto S d orbitals does not, by itself, imply hybridization.<br>
Hybridization can be inferred when a Kohn–Sham state has significant projections onto multiple atomic orbitals, either of different angular momentum on the same atom or on different atoms. </div>
<div>In contrast, a state dominated by a single atomic orbital character is not hybridized.<br>
Regarding Ag: the PDOS on Ag atomic orbitals cannot be strictly zero. Electronic states originating from (or partially derived from) Ag atomic orbitals must appear somewhere in the spectrum. </div>
<div>A possible explanation is that you are examining a specific energy range where the projections onto Ag atoms are negligible.</div>
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<div>Giovanni</div>
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<div dir="ltr"><span style="color:rgb(0,0,0)">-- <br>
<br>
Prof. Giovanni Cantele<br>
Dipartimento di Fisica "Ettore Pancini"<br>
Universita' degli Studi di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
e-mail: <a href="mailto:giovanni.cantele@unina.it" target="_blank">giovanni.cantele@unina.it</a><br>
Phone: +39 081 676910<br>
<br>
Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" target="_blank" style="color:rgb(17,85,204)">https://sites.google.com/view/giovanni-cantele/home</a><br>
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<div dir="ltr" class="x_gmail_attr">Il giorno ven 13 feb 2026 alle ore 05:01 Tang, Weilun via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>> ha scritto:<br>
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Dear Quantum Espresso users,</div>
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I calculated PDOS for a molecule on an Ag layer where the S atom of the molecule forms a bond to the Ag layer. I have the following questions:</div>
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<div role="presentation">In the output, this S atom has d orbitals. Are these d orbitals representing the hybridization of S and Ag atoms, or did I do something wrong? I used the default value for nbnd in scf and nscf. Below is my input for
<a href="http://projwfc.in" target="_blank">projwfc.in</a>:</div>
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<span>&PROJWFC</span></div>
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<span> prefix= 'a',</span></div>
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<span> outdir= './tmp/',</span></div>
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<span> filpdos= 'pdos.dat'</span></div>
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<span> emin=-30.0,</span></div>
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<span> emax=0,</span></div>
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<span> degauss = 0.01</span></div>
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<div role="presentation">Is there a reason why the PDOS for Ag atoms are all 0?</div>
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<span>Thank you for your time,</span></div>
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<span>Weilun Tang</span></div>
<pre><div style="white-space:normal; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:black"><span>Department of Materials Science and Engineering</span></div><div style="white-space:normal; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:black"><span>Iowa State University </span></div></pre>
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