Hello Gökhan,
did the pseudopotentials for q=1.5 and q=0.75 I sent you some weeks ago
work out for you? If yes I can also send you one with q=1.25.
Best regards
Dominik
--
Dr. Dominik Voigt
University of applied sciences Münster
Email: dominik.vo...@fh-muenster.de
On 2023-03-31 00:19, GOKHAN HASEKI wrote:
we made mistake about number
COuld you help me again please ?
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..
----- Orijinal Mesaj -----
Kimden: "GOKHAN HASEKI" <gokhanhas...@trakya.edu.tr>
Kime: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org>
Gönderilenler: 10 Mart Cuma 2023 19:00:02
Konu: Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with
q=1.5e and q=0.75e (PBE, USPP)
Hello Dominik
We are very pleased for your reply and so thanks so much for your
helps.
I will try your suggestion and after calculation, I will give
information to you.
Have a nice works
----- Orijinal Mesaj -----
Kimden: "Dominik Voigt" <dv009...@fh-muenster.de>
Kime: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org>
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! I neverr
really had the time to check the convergence and transferability and
therefor can't give you a statement how good these pseudopotentials
are.
Although the produced geometries and electronic structures were
reasonable for my systems. You can generate such pseudopotentials by
yourself with the help of the ld1.x code. Just specify the fractional
charges of your fictional atoms with zed, zval and config (see also the
input description for the ld1.x code). For the generation of USPP and
PAW pseudopotentials I ran into some errors which I weren't able to
solve back then. So if you are generating some I would kindly ask you
to
keep me updated about that since I'm interested in how to do that as
well?
Best regards
Dominik
--
Dr. Dominik Voigt
University of applied sciences Münster
Email: dominik.vo...@fh-muenster.de
On 2023-03-08 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 <gokhanhas...@gmail.com>
To: users-ow...@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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_______________________________________________
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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
