[QE-users] PDOS Hybridization / Extra State

[Paolo Giannozzi]

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