Dear Dr. Giannozzi, Thanks for the advice. I will give it a try.
Thanks again, Weilun Tang ________________________________ From: Paolo Giannozzi <[email protected]> Sent: Monday, February 16, 2026 1:54 AM To: Tang, Weilun <[email protected]>; Quantum ESPRESSO users Forum <[email protected]> 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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