Hi Professor Cantele, Thank you very much for your reply and your advice. It's very helpful.
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: <PP_PSWFC> </PP_PSWFC> 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? Thanks again, Weilun Tang Department of Materials Science and Engineering Iowa State University ________________________________ From: Giovanni Cantele <[email protected]> Sent: Friday, February 13, 2026 3:22 AM To: Tang, Weilun <[email protected]>; Quantum ESPRESSO users Forum <[email protected]> Subject: Re: [QE-users] PDOS Hybridization / Extra State Hi, the projections computed by projwfc.x use the atomic orbitals defined in the pseudopotential files. For example, in the sulfur pseudopotential: https://pseudopotentials.quantum-espresso.org/upf_files/S.pbe-n-kjpaw_psl.1.0.0.UPF you can find, among others, the line: <PP_PSWFC.5 index="5" label="3D" l="2"> This indicates that a d orbital is included in the pseudopotential. Therefore, observing projections onto S d orbitals does not, by itself, imply hybridization. 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. In contrast, a state dominated by a single atomic orbital character is not hybridized. 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. A possible explanation is that you are examining a specific energy range where the projections onto Ag atoms are negligible. Giovanni -- Prof. Giovanni Cantele Dipartimento di Fisica "Ettore Pancini" Universita' degli Studi di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected]<mailto:[email protected]> Phone: +39 081 676910 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno ven 13 feb 2026 alle ore 05:01 Tang, Weilun via users <[email protected]<mailto:[email protected]>> ha scritto: Dear Quantum Espresso users, 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: 1. 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 projwfc.in<http://projwfc.in>: ------------------------------------ &PROJWFC prefix= 'a', outdir= './tmp/', filpdos= 'pdos.dat' emin=-30.0, emax=0, degauss = 0.01 / ------------------------------------- 1. Is there a reason why the PDOS for Ag atoms are all 0? Thank you for your time, Weilun Tang Department of Materials Science and Engineering Iowa State University _______________________________________________________________________________ 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 (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ 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 (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
