<div dir="ltr"><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><div><br></div><div>Giovanni</div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><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" style="color:rgb(17,85,204)" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a><br></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="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></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>
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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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