[QE-users] R: Hydrogen atom pseudopotential files with q=1.25e and q=0.75e (PBE, USPP)

[Pietro Davide Delugas]

Hello
You may find them close to the bottom of this page.
http://pseudopotentials.quantum-espresso.org/legacy_tables/original-qe-pp-library/h

They are for  LDA, but given that you are using them for the artificial passivation of dangling bonds, hopefully, the actual objective of your calculation is far enough from those bonds, and they may also do fine with other functionals provided that you specify the functional in input using the input_dft input variable.
I hope it helps; best regards
Pietro
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Da: users <users-bounces at lists.quantum-espresso.org> per conto di GOKHAN HASEKI <gokhanhaseki at trakya.edu.tr>
Inviato: lunedì 10 aprile 2023 21:02
A: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Oggetto: [QE-users] Hydrogen atom pseudopotential files with q=1.25e and q=0.75e (PBE, USPP)

Hi

Dear Quantum Espresso users, I would like to passivate the surface of a III-V nanowire with pseudo-Hydrogen atoms. So I need Hydrogen atom pseudopotential files with q=1.25e and q=0.75e (PBE, USPP). I've searched many pessupotential libraries but haven't been able to find it. your help and suggestions will guide me in this regard. Kind regards..
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