[QE-users] PDOS Hybridization / Extra State

[Tang, Weilun]

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 <giovanni.cantele at spin.cnr.it>
Sent: Friday, February 13, 2026 3:22 AM
To: Tang, Weilun <weilunt at iastate.edu>; Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
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: giovanni.cantele at unina.it<mailto:giovanni.cantele at unina.it>
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 <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>> 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

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