[QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)

[GOKHAN HASEKI]

Thank you Dear Nicola

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Kimden: "Nicola Marzari via users" <users at lists.quantum-espresso.org>
Kime: users at lists.quantum-espresso.org
Gönderilenler: 8 Mart Çarşamba 2023 20:32:46
Konu: Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)

Dear Gökhan,


as far as I know there is a legacy table of old pseudopotentials:
http://pseudopotentials.quantum-espresso.org/legacy_tables/original-qe-pp-library

It's not recommended in general, but for H you can find some old Von 
Barth Car pseudos with fractional charges (maybe good to test these to 
make sure they give reasonable results).

Another very precious pseudo there is the pure Coulombic one:
H.coulomb-ae.UPF

Again, to be checked, but I believe that just chaning Zval you can also 
use it as a Cooulomb pseudo for heavier atoms, e.g. the second row from 
Li onwards, that can be useful to do all-electron tests with QE (mind 
you, for second row you easily need 1000 Ry of ecutrho).

Any comments on this actually much appreciated,


			nicola


On 08/03/2023 09:13, Paolo Giannozzi wrote:
> -------- Forwarded Message --------
> Subject:     Hydrogen atom pseudopotential files with q=1.5e and q=0.75e 
> (PBE, USPP)
> Date:     Tue, 7 Mar 2023 19:58:51 +0300
> From:     gökhan haseki <gokhanhaseki at gmail.com>
> To:     users-owner at lists.quantum-espresso.org
> 
> 
> 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=1.5e 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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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact

_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users