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Kimden: "Dominik Voigt"
Kime: "Quantum ESPRESSO users Forum"
Gönderilenler: 8 Mart Çarşamba 2023 12:22:11
Konu: Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with
q=1.5e and q=0.75e (PBE, USPP)
Dear Gökhan,
In the appendix I'm sending you two pseudopotential
t;
Gönderilenler: 8 Mart Çarşamba 2023 12:22:11
Konu: Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and
q=0.75e (PBE, USPP)
Dear Gökhan,
In the appendix I'm sending you two pseudopotentials for fictional
Hydrogen with fractional charges of 0.75 and 1.5. But beware!
Thank you Dear Nicola
- Orijinal Mesaj -
Kimden: "Nicola Marzari via users"
Kime: users@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,
a
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
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
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
To: users-ow...@lists.quantum-espresso.org
Dear Quantum Espresso users, I would like to passivate the surface
