[QE-users] PDOS Hybridization / Extra State

[Tang, Weilun]

Dear Dr. Giannozzi,

Thanks for the advice. I will give it a try.

Thanks again,

Weilun Tang
________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Monday, February 16, 2026 1:54 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

On 2/14/2026 5:58 AM, Tang, Weilun via users wrote:

> 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?
you need to compute (pseudo-)atomic wavefunctions (PSWFC) for your
pseudopotential (PP), copy them into the <PSWFC>...</PSWFC> field and
edit the <PP_HEADER>...</PP_HEADER> section as well. In principle PSWFC
can be computed by running the code "ld1.x", but it is a bit tricky. I
did something similar many years ago for HGH PPs, but some PPs refused
to comply and I had to get PSWCF from another PP if I remember
correctly. You may still find those PPs here:
https://pseudopotentials.quantum-espresso.org/legacy_tables/hartwigesen-goedecker-hutter-pp

Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216

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