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] 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]> 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: > > > ------------------------------------ > &PROJWFC > prefix= 'a', > outdir= './tmp/', > filpdos= 'pdos.dat' > emin=-30.0, > emax=0, > degauss = 0.01 > / > ------------------------------------- > > > 2. 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) > users mailing list [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
